Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T09960 | Target Info | |||
| Target Name | C-C chemokine receptor type 5 (CCR5) | ||||
| Synonyms | HIV-1 fusion coreceptor; HIV-1 fusion co-receptor; Chemokine receptor CCR5; CMKBR5; CHEMR13; CD195 antigen; CD195; CCR-5; CC-CKR-5; C-C CKR-5 | ||||
| Target Type | Successful Target | ||||
| Gene Name | CCR5 | ||||
| Biochemical Class | GPCR rhodopsin | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Maraviroc | Ligand Info | |||||
| Structure Description | Crystal Structure of the CCR5 Chemokine Receptor | PDB:4MBS | ||||
| Method | X-ray diffraction | Resolution | 2.71 Å | Mutation | Yes | [1] |
| PDB Sequence |
PCQKINVKQI
28 AARLLPPLYS38 LVFIFGFVGN48 MLVILILINY58 KRLKSMTDIY68 LLNLAISDLF 78 FLLTVPFWAH88 YAAAQWDFGN98 TMCQLLTGLY108 FIGFFSGIFF118 IILLTIDRYL 128 AVVHAVFALK138 ARTVTFGVVT148 SVITWVVAVF158 ASLPNIIFTR168 SQKEGLHYTC 178 SSHFPYSQYQ188 FWKNFQTLKI198 VILGLVLPLL208 VMVICYSGIL218 KTLLRMKKYT 1005 CTVCGYIYNP1015 EDGDPDNGVN1025 PGTDFKDIPD1035 DWVCPLCGVG1045 KDQFEEVEEE 227 KKRHRDVRLI237 FTIMIVYFLF247 WAPYNIVLLL257 NTFQEFFGLN267 NCSSSNRLDQ 277 AMQVTETLGM287 THCCINPIIY297 AFVGEEFRNY307 LLVFFQ
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TYR37
3.106
TRP86
3.510
TYR89
3.642
THR105
4.641
TYR108
3.619
PHE109
3.482
PHE112
3.714
PHE182
3.206
LYS191
3.757
GLN194
3.837
THR195
3.291
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| Ligand Name: Oleic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of CC Chemokine Receptor 5 (CCR5) in complex with high potency HIV entry inhibitor 5P7-CCL5 | PDB:5UIW | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [2] |
| PDB Sequence |
TSEPCQKINV
25 KQIAARLLPP35 LYSLVFIFGF45 VGNMLVILIL55 INYKRLKSMT65 DIYLLNLAIS 75 DLFFLLTVPF85 WAHYAAAQWD95 FGNTMCQLLT105 GLYFIGFFSG115 IFFIILLTID 125 RYLAVVHAVF135 ALKARTVTFG145 VVTSVITWVV155 AVFASLPNII165 FTRSQKEGLH 175 YTCSSHFPYS185 QYQFWKNFQT195 LKIVILGLVL205 PLLVMVICYS215 GILKTLLRMK 1002 KYTCTVCGYI1012 YNPEDGDPDN1022 GVNPGTDFKD1032 IPDDWVCPLC1042 GVGKDQFEEV 1052 EEEKKRHRDV234 RLIFTIMIVY244 FLFWAPYNIV254 LLLNTFQEFF264 GLNNCSSSNR 274 LDQAMQVTET284 LGMTHCCINP294 IIYAFVGEEF304 RNYLLVFFQK314 HI |
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| Ligand Name: Pyroglutamic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure of CC Chemokine Receptor 5 (CCR5) in complex with high potency HIV entry inhibitor 5P7-CCL5 | PDB:5UIW | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [2] |
| PDB Sequence |
TSEPCQKINV
25 KQIAARLLPP35 LYSLVFIFGF45 VGNMLVILIL55 INYKRLKSMT65 DIYLLNLAIS 75 DLFFLLTVPF85 WAHYAAAQWD95 FGNTMCQLLT105 GLYFIGFFSG115 IFFIILLTID 125 RYLAVVHAVF135 ALKARTVTFG145 VVTSVITWVV155 AVFASLPNII165 FTRSQKEGLH 175 YTCSSHFPYS185 QYQFWKNFQT195 LKIVILGLVL205 PLLVMVICYS215 GILKTLLRMK 1002 KYTCTVCGYI1012 YNPEDGDPDN1022 GVNPGTDFKD1032 IPDDWVCPLC1042 GVGKDQFEEV 1052 EEEKKRHRDV234 RLIFTIMIVY244 FLFWAPYNIV254 LLLNTFQEFF264 GLNNCSSSNR 274 LDQAMQVTET284 LGMTHCCINP294 IIYAFVGEEF304 RNYLLVFFQK314 HI |
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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 .PCA or .PCA2 or .PCA3 or :3PCA;style chemicals stick;color identity;select .A:109 or .A:163 or .A:180 or .A:182 or .A:191 or .A:194 or .A:195 or .A:198 or .A:251 or .A:255 or .A:258 or .A:259; 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-Acetyl-2-deoxy-2-amino-galactose | Ligand Info | |||||
| Structure Description | Structural basis of coreceptor recognition by HIV-1 envelope spike | PDB:6MEO | ||||
| Method | Electron microscopy | Resolution | 3.90 Å | Mutation | No | [3] |
| PDB Sequence |
MDYQVSSPID
11 INYTSEPCQK22 INVKQIAARL32 LPPLYSLVFI42 FGFVGNMLVI52 LILINCKRLK 62 SMTDIYLLNL72 AISDLFFLLT82 VPFWAHYAAA92 QWDFGNTMCQ102 LLTGLYFIGF 112 FSGIFFIILL122 TIDRYLAVVH132 AVFALKARTV142 TFGVVTSVIT152 WVVAVFASLP 162 GIIFTRSQKE172 GLHYTCSSHF182 PYSQYQFWKN192 FQTLKIVILG202 LVLPLLVMVI 212 CYSGILKTLL222 RCRNEKKRHR232 AVRLIFTIMI242 VYFLFWAPYN252 IVLLLNTFQE 262 FFGLNNCSSS272 NRLDQAMQVT282 ETLGMTHCCI292 NPIIYAFVGE302 KFRNYLLVFF 312 Q
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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 .A2G or .A2G2 or .A2G3 or :3A2G;style chemicals stick;color identity;select .B:4 or .B:5 or .B:6 or .B:7 or .B:8 or .B:9; color #f3c393; 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: tyrosine O-sulfate | Ligand Info | |||||
| Structure Description | Structural basis of coreceptor recognition by HIV-1 envelope spike | PDB:6MEO | ||||
| Method | Electron microscopy | Resolution | 3.90 Å | Mutation | No | [3] |
| PDB Sequence |
MDYQVSSPID
11 INYTSEPCQK22 INVKQIAARL32 LPPLYSLVFI42 FGFVGNMLVI52 LILINCKRLK 62 SMTDIYLLNL72 AISDLFFLLT82 VPFWAHYAAA92 QWDFGNTMCQ102 LLTGLYFIGF 112 FSGIFFIILL122 TIDRYLAVVH132 AVFALKARTV142 TFGVVTSVIT152 WVVAVFASLP 162 GIIFTRSQKE172 GLHYTCSSHF182 PYSQYQFWKN192 FQTLKIVILG202 LVLPLLVMVI 212 CYSGILKTLL222 RCRNEKKRHR232 AVRLIFTIMI242 VYFLFWAPYN252 IVLLLNTFQE 262 FFGLNNCSSS272 NRLDQAMQVT282 ETLGMTHCCI292 NPIIYAFVGE302 KFRNYLLVFF 312 Q
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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 .TYS or .TYS2 or .TYS3 or :3TYS;style chemicals stick;color identity;select .B:7 or .B:8 or .B:9 or .B:11 or .B:12 or .B:13 or .B:15 or .B:16; 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 | ||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure of the CCR5 chemokine receptor-HIV entry inhibitor maraviroc complex. Science. 2013 Sep 20;341(6152):1387-90. | ||||
| REF 2 | Structure of CC Chemokine Receptor 5 with a Potent Chemokine Antagonist Reveals Mechanisms of Chemokine Recognition and Molecular Mimicry by HIV. Immunity. 2017 Jun 20;46(6):1005-1017.e5. | ||||
| REF 3 | Structural basis of coreceptor recognition by HIV-1 envelope spike. Nature. 2019 Jan;565(7739):318-323. | ||||
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