Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T86702 | Target Info | |||
| Target Name | Matrix metalloproteinase-3 (MMP-3) | ||||
| Synonyms | Transin-1; Stromelysin-1; STMY1; SL-1; MMP-3 | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | MMP3 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: 1-Methyloxy-4-Sulfone-Benzene | Ligand Info | |||||
| Structure Description | SOLUTION STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN STROMELYSIN-1 COMPLEXED TO A POTENT NON-PEPTIDIC INHIBITOR, NMR, 20 STRUCTURES | PDB:1BM6 | ||||
| Method | Solution NMR | Resolution | N.A. | Mutation | No | [1] |
| PDB Sequence |
FRTFPGIPKW
92 RKTHLTYRIV102 NYTPDLPKDA112 VDSAVEKALK122 VWEEVTPLTF132 SRLYEGEADI 142 MISFAVREHG152 DFYPFDGPGN162 VLAHAYAPGP172 GINGDAHFDD182 DEQWTKDTTG 192 TNLFLVAAHE202 IGHSLGLFHS212 ANTEALMYPL222 YHSLTDLTRF232 RLSQDDINGI 242 QSLYGPPPDS252 PET
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| Ligand Name: 3-Methylpyridine | Ligand Info | |||||
| Structure Description | SOLUTION STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN STROMELYSIN-1 COMPLEXED TO A POTENT NON-PEPTIDIC INHIBITOR, NMR, 20 STRUCTURES | PDB:1BM6 | ||||
| Method | Solution NMR | Resolution | N.A. | Mutation | No | [1] |
| PDB Sequence |
FRTFPGIPKW
92 RKTHLTYRIV102 NYTPDLPKDA112 VDSAVEKALK122 VWEEVTPLTF132 SRLYEGEADI 142 MISFAVREHG152 DFYPFDGPGN162 VLAHAYAPGP172 GINGDAHFDD182 DEQWTKDTTG 192 TNLFLVAAHE202 IGHSLGLFHS212 ANTEALMYPL222 YHSLTDLTRF232 RLSQDDINGI 242 QSLYGPPPDS252 PET
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| Ligand Name: Hydroxyaminovaline | Ligand Info | |||||
| Structure Description | SOLUTION STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN STROMELYSIN-1 COMPLEXED TO A POTENT NON-PEPTIDIC INHIBITOR, NMR, 20 STRUCTURES | PDB:1BM6 | ||||
| Method | Solution NMR | Resolution | N.A. | Mutation | No | [1] |
| PDB Sequence |
FRTFPGIPKW
92 RKTHLTYRIV102 NYTPDLPKDA112 VDSAVEKALK122 VWEEVTPLTF132 SRLYEGEADI 142 MISFAVREHG152 DFYPFDGPGN162 VLAHAYAPGP172 GINGDAHFDD182 DEQWTKDTTG 192 TNLFLVAAHE202 IGHSLGLFHS212 ANTEALMYPL222 YHSLTDLTRF232 RLSQDDINGI 242 QSLYGPPPDS252 PET
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HAV or .HAV2 or .HAV3 or :3HAV;style chemicals stick;color identity;select .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:201 or .A:202 or .A:205 or .A:211 or .A:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-hydroxy-2-(4-methoxyphenylsulfonamido)acetamide | Ligand Info | |||||
| Structure Description | catalytic domain of stromelysin-1 in complex with N-Hydroxy-2-(4-methylphenylsulfonamido)acetamide | PDB:3OHO | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [2] |
| PDB Sequence |
FRTFPGIPKW
92 RKTHLTYRIV102 NYTPDLPKDA112 VDSAVEKALK122 VWEEVTPLTF132 SRLYEGEADI 142 MISFAVREHG152 DFYPFDGPGN162 VLAHAYAPGP172 GINGDAHFDD182 DEQWTKDTTG 192 TNLFLVAAHE202 IGHSLGLFHS212 ANALMYPLYH224 RFRLSQDDIN240 GIQSLYGPP |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z79 or .Z792 or .Z793 or :3Z79;style chemicals stick;color identity;select .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:197 or .A:198 or .A:201 or .A:202 or .A:205 or .A:211 or .A:218 or .A:220 or .A:221 or .A:222 or .A:223; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PNU-107859 | Ligand Info | |||||
| Structure Description | STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THE THIADIAZOLE INHIBITOR IPNU-107859, NMR, 1 STRUCTURE | PDB:3USN | ||||
| Method | Solution NMR | Resolution | N.A. | Mutation | No | [3] |
| PDB Sequence |
FRTFPGIPKW
10 RKTHLTYRIV20 NYTPDLPKDA30 VDSAVEKALK40 VWEEVTPLTF50 SRLYEGEADI 60 MISFAVREHG70 DFYPFDGPGN80 VLAHAYAPGP90 GINGDAHFDD100 DEQWTKDTTG 110 TNLFLVAAHE120 IGHSLGLFHS130 ANTEALMYPL140 YHSLTDLTRF150 RLSQDDINGI 160 QSLYGPPP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ATT or .ATT2 or .ATT3 or :3ATT;style chemicals stick;color identity;select .A:4 or .A:5 or .A:8 or .A:73 or .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:93 or .A:94 or .A:119 or .A:120 or .A:123 or .A:128 or .A:129 or .A:139; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PNU-142372 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THIADIAZOLE INHIBITOR PNU-142372 | PDB:1USN | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [4] |
| PDB Sequence |
FRTFPGIPKW
92 RKTHLTYRIV102 NYTPDLPKDA112 VDSAVEKALK122 VWEEVTPLTF132 SRLYEGEADI 142 MISFAVREHG152 DFYPFDGPGN162 VLAHAYAPGP172 GINGDAHFDD182 DEQWTKDTTG 192 TNLFLVAAHE202 IGHSLGLFHS212 ANTEALMYPL222 YHSLTDLTRF232 RLSQDDINGI 242 QSLYG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IN9 or .IN92 or .IN93 or :3IN9;style chemicals stick;color identity;select .A:86 or .A:155 or .A:165 or .A:166 or .A:167 or .A:168 or .A:169 or .A:201 or .A:202 or .A:205 or .A:210 or .A:211; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-{(2r)-2-[2-(Hydroxyamino)-2-Oxoethyl]-4-Methylpentanoyl}-L-Leucyl-L-Phenylalaninamide | Ligand Info | |||||
| Structure Description | STROMELYSIN-1 CATALYTIC DOMAIN WITH HYDROPHOBIC INHIBITOR BOUND, PH 7.0, 32OC, 20 MM CACL2, 15% ACETONITRILE; NMR ENSEMBLE OF 20 STRUCTURES | PDB:1UMS | ||||
| Method | Solution NMR | Resolution | N.A. | Mutation | No | [5] |
| PDB Sequence |
FRTFPGIPKW
92 RKTHLTYRIV102 NYTPDLPKDA112 VDSAVEKALK122 VWEEVTPLTF132 SRLYEGEADI 142 MISFAVREHG152 DFYPFDGPGN162 VLAHAYAPGP172 GINGDAHFDD182 DEQWTKDTTG 192 TNLFLVAAHE202 IGHSLGLFHS212 ANTEALMYPL222 YHSLTDLTRF232 RLSQDDINGI 242 QSLYGP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0DS or .0DS2 or .0DS3 or :30DS;style chemicals stick;color identity;select .A:155 or .A:156 or .A:158 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:190 or .A:191 or .A:192 or .A:193 or .A:197 or .A:198 or .A:200 or .A:201 or .A:205 or .A:211 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:223 or .A:224 or .A:225; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR155
2.398
PRO156
2.262
ASP158
3.215
GLY161
4.491
ASN162
2.006
VAL163
1.965
LEU164
3.333
ALA165
4.267
THR190
4.851
THR191
2.177
GLY192
3.053
THR193
4.537
LEU197
2.123
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-Hydroxy 1N(4-methoxyphenyl)sulfonyl-4-(Z,E-N-methoxyimino)pyrrolidine-2R-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF MMP3 COMPLEXED WITH A MODIFIED PROLINE SCAFFOLD BASED INHIBITOR. | PDB:1D7X | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [6] |
| PDB Sequence |
FRTFPGIPKW
92 RKTHLTYRIV102 NYTPDLPKDA112 VDSAVEKALK122 VWEEVTPLTF132 SRLYEGEADI 142 MISFAVREHG152 DFYPFDGPGN162 VLAHAYAPGP172 GINGDAHFDD182 DEQWTKDTTG 192 TNLFLVAAHE202 IGHSLGLFHS212 ANTEALMYPL222 YHSLTDLTRF232 RLSQDDINGI 242 QSLYGPPPD
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SPC or .SPC2 or .SPC3 or :3SPC;style chemicals stick;color identity;select .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:197 or .A:198 or .A:201 or .A:202 or .A:205 or .A:211 or .A:218 or .A:220 or .A:221 or .A:222 or .A:223; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [(4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THE N-CARBOXY-ALKYL INHIBITOR L-702,842 | PDB:1SLN | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | No | [7] |
| PDB Sequence |
FRTFPGIPKW
92 RKTHLTYRIV102 NYTPDLPKDA112 VDSAVEKALK122 VWEEVTPLTF132 SRLYEGEADI 142 MISFAVREHG152 DFYPFDGPGN162 VLAHAYAPGP172 GINGDAHFDD182 DEQWTKDTTG 192 TNLFLVAAHE202 IGHSLGLFHS212 ANTEALMYPL222 YHSLTDLTRF232 RLSQDDINGI 242 QSLYGPPP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8MI or .8MI2 or .8MI3 or :38MI;style chemicals stick;color identity;select .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:197 or .A:198 or .A:201 or .A:202 or .A:205 or .A:211 or .A:218 or .A:220 or .A:221 or .A:222 or .A:223 or .A:224; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: n-Hydroxy-4-[(4-methoxylphenyl)sulfonyl]-2,2-dimethyl-hexahydro-1,4-thiazepine-3(s)-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF MMP3 COMPLEXED WITH A THIAZEPINE BASED INHIBITOR. | PDB:1D5J | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [8] |
| PDB Sequence |
FRTFPGIPKW
92 RKTHLTYRIV102 NYTPDLPKDA112 VDSAVEKALK122 VWEEVTPLTF132 SRLYEGEADI 142 MISFAVREHG152 DFYPFDGPGN162 VLAHAYAPGP172 GINGDAHFDD182 DEQWTKDTTG 192 TNLFLVAAHE202 IGHSLGLFHS212 ANTEALMYPL222 YHSLTDLTRF232 RLSQDDINGI 242 QSLYGPPPD
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MM3 or .MM32 or .MM33 or :3MM3;style chemicals stick;color identity;select .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:197 or .A:198 or .A:201 or .A:202 or .A:205 or .A:211 or .A:218 or .A:220 or .A:221 or .A:222 or .A:223; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[(2R)-6-amino-1-(hydroxyamino)-1-oxohexan-2-yl]-10-[2-[(diaminomethylideneamino)methyl]phenyl]decanamide | Ligand Info | |||||
| Structure Description | Stromelysin-1 (MMP-3) complexed to a hydroxamic acid inhibitor | PDB:2D1O | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [9] |
| PDB Sequence |
FRTFPGIPKW
92 RKTHLTYRIV102 NYTPDLPKDA112 VDSAVEKALK122 VWEEVTPLTF132 SRLYEGEADI 142 MISFAVREHG152 DFYPFDGPGN162 VLAHAYAPGP172 GINGDAHFDD182 DEQWTKDTTG 192 TNLFLVAAHE202 IGHSLGLFHS212 ANTEALMYPL222 YHSLTDLTRF232 RLSQDDINGI 242 QSLYGPPPDS252 P
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FA4 or .FA42 or .FA43 or :3FA4;style chemicals stick;color identity;select .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:197 or .A:198 or .A:201 or .A:202 or .A:205 or .A:211 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:223 or .A:227 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN162
3.384
VAL163
3.354
LEU164
2.666
ALA165
2.722
HIS166
3.890
ALA167
4.551
LEU197
3.862
VAL198
4.356
HIS201
3.534
GLU202
2.653
HIS205
3.122
HIS211
2.750
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| Ligand Name: 3-(1h-Indol-3-yl)-2-[4-(4-phenyl-piperidin-1-yl)-benzenesulfonylamino]-propionic acid | Ligand Info | |||||
| Structure Description | X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXES WITH NON-PEPTIDE INHIBITORS: IMPLICATION FOR INHIBITOR SELECTIVITY | PDB:1CIZ | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | No | [10] |
| PDB Sequence |
FRTFPGIPKW
92 RKTHLTYRIV102 NYTPDLPKDA112 VDSAVEKALK122 VWEEVTPLTF132 SRLYEGEADI 142 MISFAVREHG152 DFYPFDGPGN162 VLAHAYAPGP172 GINGDAHFDD182 DEQWTKDTTG 192 TNLFLVAAHE202 IGHSLGLFHS212 ANTEALMYPL222 YHSLTDLTRF232 RLSQDDINGI 242 QSLYGPPP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DPS or .DPS2 or .DPS3 or :3DPS;style chemicals stick;color identity;select .A:86 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:197 or .A:198 or .A:201 or .A:202 or .A:205 or .A:210 or .A:211 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 or .A:222 or .A:223 or .A:224 or .A:225 or .A:226 or .A:232; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE86
4.864
ASN162
3.958
VAL163
3.815
LEU164
2.786
ALA165
2.891
HIS166
3.808
ALA167
4.990
LEU197
3.704
VAL198
4.285
HIS201
3.430
GLU202
2.574
HIS205
3.351
PHE210
3.282
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 5-Methyl-5-(4-phenoxy-phenyl)-pyrimidine-2,4,6-trione | Ligand Info | |||||
| Structure Description | X-ray Structure of a Novel Matrix Metalloproteinase Inhibitor Complexed to Stromelysin | PDB:1G4K | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [11] |
| PDB Sequence |
FRTFPGIPKW
92 RKTHLTYRIV102 NYTPDLPKDA112 VDSAVEKALK122 VWEEVTPLTF132 SRLYEGEADI 142 MISFAVREHG152 DFYPFDGPGN162 VLAHAYAPGP172 GINGDAHFDD182 DEQWTKDTTG 192 TNLFLVAAHE202 IGHSLGLFHS212 ANTEALMYPL222 YHSLTDLTRF232 RLSQDDINGI 242 QSLYGPPP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HQQ or .HQQ2 or .HQQ3 or :3HQQ;style chemicals stick;color identity;select .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:197 or .A:198 or .A:201 or .A:202 or .A:205 or .A:211 or .A:217 or .A:218 or .A:220 or .A:221 or .A:222 or .A:223 or .A:224; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [4-(4-Phenyl-piperidin-1-yl)-benzenesulfonylamino]-acetic acid | Ligand Info | |||||
| Structure Description | X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXED WITH NON-PEPTIDE INHIBITORS: IMPLICATIONS FOR INHIBITOR SELECTIVITY | PDB:1B8Y | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [10] |
| PDB Sequence |
FRTFPGIPKW
92 RKTHLTYRIV102 NYTPDLPKDA112 VDSAVEKALK122 VWEEVTPLTF132 SRLYEGEADI 142 MISFAVREHG152 DFYPFDGPGN162 VLAHAYAPGP172 GINGDAHFDD182 DEQWTKDTTG 192 TNLFLVAAHE202 IGHSLGLFHS212 ANTEALMYPL222 YHSLTDLTRF232 RLSQDDINGI 242 QSLYGPP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IN7 or .IN72 or .IN73 or :3IN7;style chemicals stick;color identity;select .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:197 or .A:198 or .A:201 or .A:202 or .A:205 or .A:211 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 or .A:222 or .A:223 or .A:224 or .A:225 or .A:226 or .A:232; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN162
4.223
VAL163
3.855
LEU164
2.809
ALA165
2.864
HIS166
4.505
LEU197
3.763
VAL198
4.172
HIS201
3.582
GLU202
2.682
HIS205
3.707
HIS211
3.086
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| Ligand Name: N-Hydroxy-N~2~-[(4-Methoxyphenyl)sulfonyl]-N~2~-(Pyridin-4-Ylmethyl)glycinamide | Ligand Info | |||||
| Structure Description | catalytic domain of stromelysin-1 in complex with N-Hydroxy-2-(4-methoxy-N-(pyridine-3-ylmethyl)phenylsulfonamido)acetamide | PDB:3OHL | ||||
| Method | X-ray diffraction | Resolution | 2.36 Å | Mutation | No | [12] |
| PDB Sequence |
FRTFPGIPKW
92 RKTHLTYRIV102 NYTPDLPKDA112 VDSAVEKALK122 VWEEVTPLTF132 SRLYEGEADI 142 MISFAVREHG152 DFYPFDGPGN162 VLAHAYAPGP172 GINGDAHFDD182 DEQWTKDTTG 192 TNLFLVAAHE202 IGHSLGLFHS212 ANALMYPLYH224 RFRLSQDDIN240 GIQSLYGPP |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OHL or .OHL2 or .OHL3 or :3OHL;style chemicals stick;color identity;select .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:197 or .A:198 or .A:201 or .A:202 or .A:205 or .A:211 or .A:218 or .A:220 or .A:221 or .A:222 or .A:223; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(2-{2-[(Biphenyl-4-ylmethyl)-amino]-3-mercapto-pentanoylamino}-acetylamino)-3-methyl-butyric acid methyl ester | Ligand Info | |||||
| Structure Description | HUMAN STROMELYSIN-1 (E202Q) CATALYTIC DOMAIN COMPLEXED WITH RO-26-2812 | PDB:1C8T | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [13] |
| PDB Sequence |
FPGIPKWRKT
95 HLTYRIVNYT105 PDLPKDAVDS115 AVEKALKVWE125 EVTPLTFSRL135 YEGEADIMIS 145 FAVREHGDFY155 PFDGPGNVLA165 HAYAPGPGIN175 GDAHFDDDEQ185 WTKDTTGTNL 195 FLVAAHQIGH205 SLGLFHSANT215 EALMYPLYHS225 LTDLTRFRLS235 QDDINGIQSL 245 YGPPPDP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TR1 or .TR12 or .TR13 or :3TR1;style chemicals stick;color identity;select .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:197 or .A:198 or .A:201 or .A:202 or .A:205 or .A:211 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:223 or .A:224 or .A:226 or .A:232; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY161
4.145
ASN162
3.324
VAL163
3.530
LEU164
2.923
ALA165
3.424
HIS166
4.236
LEU197
3.611
VAL198
3.811
HIS201
3.245
GLN202
3.315
HIS205
4.038
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| Ligand Name: [2-(5-Mercapto-[1,3,4]thiadiazol-2-ylcarbamoyl)-1-phenyl-ethyl]-carbamic acid benzyl ester | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THIADIAZOLE INHIBITOR PNU-141803 | PDB:2USN | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [4] |
| PDB Sequence |
FRTFPGIPKW
92 RKTHLTYRIV102 NYTPDLPKDA112 VDSAVEKALK122 VWEEVTPLTF132 SRLYEGEADI 142 MISFAVREHG152 DFYPFDGPGN162 VLAHAYAPGP172 GINGDAHFDD182 DEQWTKDTTG 192 TNLFLVAAHE202 IGHSLGLFHS212 ANTEALMYPL222 YHSLTDLTRF232 RLSQDDINGI 242 QSLYG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IN8 or .IN82 or .IN83 or :3IN8;style chemicals stick;color identity;select .A:86 or .A:87 or .A:90 or .A:155 or .A:165 or .A:166 or .A:167 or .A:168 or .A:169 or .A:175 or .A:201 or .A:202 or .A:205 or .A:210 or .A:211; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[(4'-Cyanobiphenyl-4-Yl)oxy]-N-Hydroxypropanamide | Ligand Info | |||||
| Structure Description | Solution structure of matrix metalloproteinase 3 (MMP-3) in the presence of 3-4'-cyanobyphenyl-4-yloxy)-n-hdydroxypropionamide (MMP-3 inhibitor VII) | PDB:2JT6 | ||||
| Method | Solution NMR | Resolution | N.A. | Mutation | No | [14] |
| PDB Sequence |
GIPKWRKTHL
97 TYRIVNYTPD107 LPKDAVDSAV117 EKALKVWEEV127 TPLTFSRLYE137 GEADIMISFA 147 VREHGDFYPF157 DGPGNVLAHA167 YAPGPGINGD177 AHFDDDEQWT187 KDTTGTNLFL 197 VAAHEIGHSL207 GLFHSANTEA217 LMYPLYHSLT227 DLTRFRLSQD237 DINGIQSLYG 247 P
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JT6 or .JT62 or .JT63 or :3JT6;style chemicals stick;color identity;select .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:194 or .A:197 or .A:198 or .A:201 or .A:202 or .A:205 or .A:211 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:223 or .A:224 or .A:225 or .A:226 or .A:232 or .A:233; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN162
4.768
VAL163
4.326
LEU164
1.997
ALA165
2.602
HIS166
3.419
ALA167
4.372
ASN194
4.989
LEU197
2.049
VAL198
3.006
HIS201
2.570
GLU202
2.040
HIS205
2.594
HIS211
3.258
ASN214
4.977
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| Ligand Name: N-Isobutyl-N-[4-methoxyphenylsulfonyl]glycyl hydroxamic acid | Ligand Info | |||||
| Structure Description | Solution structure of matrix metalloproteinase 3 (MMP-3) in the presence of N-isobutyl-N-[4-methoxyphenylsulfonyl]glycyl hydroxamic acid (NNGH) | PDB:2JNP | ||||
| Method | Solution NMR | Resolution | N.A. | Mutation | No | [14] |
| PDB Sequence |
GIPKWRKTHL
97 TYRIVNYTPD107 LPKDAVDSAV117 EKALKVWEEV127 TPLTFSRLYE137 GEADIMISFA 147 VREHGDFYPF157 DGPGNVLAHA167 YAPGPGINGD177 AHFDDDEQWT187 KDTTGTNLFL 197 VAAHEIGHSL207 GLFHSANTEA217 LMYPLYHSLT227 DLTRFRLSQD237 DINGIQSLYG 247 P
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NGH or .NGH2 or .NGH3 or :3NGH;style chemicals stick;color identity;select .A:155 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:197 or .A:198 or .A:201 or .A:202 or .A:205 or .A:211 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:223; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR155
4.276
ASN162
2.869
VAL163
2.448
LEU164
2.007
ALA165
1.788
HIS166
2.210
ALA167
2.837
LEU197
2.315
VAL198
2.389
HIS201
2.197
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| Ligand Name: N~2~-(Biphenyl-4-Ylsulfonyl)-N-Hydroxy-N~2~-(2-Hydroxyethyl)glycinamide | Ligand Info | |||||
| Structure Description | solution structure of matrix metalloproteinase 3 (MMP-3) in the presence of n-hydroxy-2-[n-(2-hydroxyethyl)biphenyl-4-sulfonamide] hydroxamic acid (MLC88) | PDB:2JT5 | ||||
| Method | Solution NMR | Resolution | N.A. | Mutation | No | [14] |
| PDB Sequence |
GIPKWRKTHL
97 TYRIVNYTPD107 LPKDAVDSAV117 EKALKVWEEV127 TPLTFSRLYE137 GEADIMISFA 147 VREHGDFYPF157 DGPGNVLAHA167 YAPGPGINGD177 AHFDDDEQWT187 KDTTGTNLFL 197 VAAHEIGHSL207 GLFHSANTEA217 LMYPLYHSLT227 DLTRFRLSQD237 DINGIQSLYG 247 P
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JT5 or .JT52 or .JT53 or :3JT5;style chemicals stick;color identity;select .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:197 or .A:198 or .A:200 or .A:201 or .A:202 or .A:205 or .A:211 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:223 or .A:224 or .A:232; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN162
2.805
VAL163
2.467
LEU164
1.722
ALA165
2.127
HIS166
2.388
ALA167
3.928
LEU197
1.827
VAL198
2.110
ALA200
4.121
HIS201
2.764
GLU202
2.346
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| Ligand Name: 6-(4'-Fluoro-biphenyl-4-YL)-4-(3-methyl-1-phenylcarbamoyl-butylcarbamoyl)-2-[4-(1-oxo-1,3-dihydro-isoindol-2-YL)-butyl]-hexanoic acid | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THE N-CARBOXY-ALKYL INHIBITOR L-764,004 | PDB:1HFS | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [15] |
| PDB Sequence |
GIPKWRKTHL
97 TYRIVNYTPD107 LPKDAVDSAV117 EKALKVWEEV127 TPLTFSRLYE137 GEADIMISFA 147 VREHGDFYPF157 DGPGNVLAHA167 YAPGPGINGD177 AHFDDDEQWT187 KDTTGTNLFL 197 VAAHEIGHSL207 GLFHSANTEA217 LMYPLYHSLT227 DLTRFRLSQD237 DINGIQSLYG 247
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L04 or .L042 or .L043 or :3L04;style chemicals stick;color identity;select .A:155 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:197 or .A:198 or .A:201 or .A:202 or .A:205 or .A:211 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 or .A:222 or .A:223 or .A:224 or .A:226 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR155
3.500
GLY161
4.157
ASN162
2.875
VAL163
3.621
LEU164
2.883
ALA165
3.092
HIS166
3.656
ALA167
3.511
TYR168
3.699
LEU197
3.887
VAL198
3.977
HIS201
3.090
GLU202
2.692
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Solution structure of the catalytic domain of human stromelysin-1 complexed to a potent, nonpeptidic inhibitor. Biochemistry. 1998 Oct 6;37(40):14048-56. | ||||
| REF 2 | Non-Resonance Raman Difference Spectroscopy as a Tool to Probe Enthalpy-Entropy Compensation and the Interfacial Mobility Model | ||||
| REF 3 | Solution structures of stromelysin complexed to thiadiazole inhibitors. Protein Sci. 1998 Nov;7(11):2281-6. | ||||
| REF 4 | Structural characterizations of nonpeptidic thiadiazole inhibitors of matrix metalloproteinases reveal the basis for stromelysin selectivity. Protein Sci. 1998 Oct;7(10):2118-26. | ||||
| REF 5 | Solution structure of the catalytic domain of human stromelysin complexed with a hydrophobic inhibitor. Protein Sci. 1995 Dec;4(12):2487-98. | ||||
| REF 6 | Design, synthesis, and biological evaluation of matrix metalloproteinase inhibitors derived from a modified proline scaffold. J Med Chem. 1999 Dec 30;42(26):5426-36. | ||||
| REF 7 | Stromelysin-1: three-dimensional structure of the inhibited catalytic domain and of the C-truncated proenzyme. Protein Sci. 1995 Oct;4(10):1966-76. | ||||
| REF 8 | Design, synthesis, and biological evaluation of potent thiazine- and thiazepine-based matrix metalloproteinase inhibitors. J Med Chem. 1999 Nov 4;42(22):4547-62. | ||||
| REF 9 | Crystal structures of the catalytic domain of human stromelysin-1 (MMP-3) and collagenase-3 (MMP-13) with a hydroxamic acid inhibitor SM-25453. Biochem Biophys Res Commun. 2006 May 26;344(1):315-22. | ||||
| REF 10 | X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity. Protein Sci. 1999 Jul;8(7):1455-62. | ||||
| REF 11 | X-ray structure of a novel matrix metalloproteinase inhibitor complexed to stromelysin. Protein Sci. 2001 May;10(5):923-6. | ||||
| REF 12 | Non-Resonance Raman Difference Spectroscopy as a Tool to Probe Enthalpy-Entropy Compensation and the Interfacial Mobility Model | ||||
| REF 13 | Expression, characterization and structure determination of an active site mutant (Glu202-Gln) of mini-stromelysin-1. Protein Eng. 2000 Jun;13(6):397-405. | ||||
| REF 14 | Matrix metalloproteinase-inhibitor interaction: the solution structure of the catalytic domain of human matrix metalloproteinase-3 with different inhibitors. J Biol Inorg Chem. 2007 Nov;12(8):1197-206. | ||||
| REF 15 | Inhibition of stromelysin-1 (MMP-3) by P1'-biphenylylethyl carboxyalkyl dipeptides. J Med Chem. 1997 Mar 14;40(6):1026-40. | ||||
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