Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T42000 | Target Info | |||
| Target Name | Interleukin-1 beta (IL1B) | ||||
| Synonyms | IL1F2; IL-1beta; IL-1 beta; Catabolin | ||||
| Target Type | Successful Target | ||||
| Gene Name | IL1B | ||||
| Biochemical Class | Cytokine: interleukin | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z30857828 in complex with INTERLEUKIN-1 BETA | PDB:5R8C | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [1] |
| PDB Sequence |
APVRSLNCTL
10 RDSQQKSLVM20 SGPYELKALH30 LQGQDMEQQV40 VFSMSFVQGE50 ESNDKIPVAL 60 GLKEKNLYLS70 CVLKDDKPTL80 QLESVDPKNY90 PKKKMEKRFV100 FNKIEINNKL 110 EFESAQFPNW120 YISTSQAENM130 PVFLGGTKGG140 QDITDFTMQF150 VS |
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| Ligand Name: 1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2643472210 in complex with INTERLEUKIN-1 BETA | PDB:5R8Q | ||||
| Method | X-ray diffraction | Resolution | 1.23 Å | Mutation | No | [1] |
| PDB Sequence |
APVRSLNCTL
10 RDSQQKSLVM20 SGPYELKALH30 LQGQDMEQQV40 VFSMSFVQGE50 ESNDKIPVAL 60 GLKEKNLYLS70 CVLKDDKPTL80 QLESVDPKNY90 PKKKMEKRFV100 FNKIEINNKL 110 EFESAQFPNW120 YISTSQAENM130 PVFLGGTKGG140 QDITDFTMQF150 VS |
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| Ligand Name: N-(2-ethyltetrazol-5-yl)butanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z57475877 in complex with INTERLEUKIN-1 BETA | PDB:5R8E | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [1] |
| PDB Sequence |
APVRSLNCTL
10 RDSQQKSLVM20 SGPYELKALH30 LQGQDMEQQV40 VFSMSFVQGE50 ESNDKIPVAL 60 GLKEKNLYLS70 CVLKDDKPTL80 QLESVDPKNY90 PKKKMEKRFV100 FNKIEINNKL 110 EFESAQFPNW120 YISTSQAENM130 PVFLGGTKGG140 QDITDFTMQF150 VS |
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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 .S7S or .S7S2 or .S7S3 or :3S7S;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:69 or .A:80 or .A:81 or .A:82 or .A:131 or .A:132; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 1-[(3R)-3-Aminopiperidin-1-yl]-4,4,4-trifluorobutan-1-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1818332938 in complex with INTERLEUKIN-1 BETA | PDB:5R8M | ||||
| Method | X-ray diffraction | Resolution | 1.39 Å | Mutation | No | [1] |
| PDB Sequence |
APVRSLNCTL
10 RDSQQKSLVM20 SGPYELKALH30 LQGQDMEQQV40 VFSMSFVQGE50 ESNDKIPVAL 60 GLKEKNLYLS70 CVLKDDKPTL80 QLESVDPKNY90 PKKKMEKRFV100 FNKIEINNKL 110 EFESAQFPNW120 YISTSQAENM130 PVFLGGTKGG140 QDITDFTMQF150 VS |
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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 .S8G or .S8G2 or .S8G3 or :3S8G;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:69 or .A:80 or .A:81 or .A:82 or .A:131 or .A:132 or .A:133; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2377835233 in complex with INTERLEUKIN-1 BETA | PDB:5R8F | ||||
| Method | X-ray diffraction | Resolution | 1.41 Å | Mutation | No | [1] |
| PDB Sequence |
APVRSLNCTL
10 RDSQQKSLVM20 SGPYELKALH30 LQGQDMEQQV40 VFSMSFVQGE50 ESNDKIPVAL 60 GLKEKNLYLS70 CVLKDDKPTL80 QLESVDPKNY90 PKKKMEKRFV100 FNKIEINNKL 110 EFESAQFPNW120 YISTSQAENM130 PVFLGGTKGG140 QDITDFTMQF150 VS |
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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 .K3Y or .K3Y2 or .K3Y3 or :3K3Y;style chemicals stick;color identity;select .A:20 or .A:37 or .A:38 or .A:39 or .A:40 or .A:41 or .A:62 or .A:63 or .A:64 or .A:65; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 5-methyl-~{N}-[[(2~{S})-oxolan-2-yl]methyl]-1,2-thiazole-3-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1881545321 in complex with INTERLEUKIN-1 BETA | PDB:5R8O | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | No | [1] |
| PDB Sequence |
APVRSLNCTL
10 RDSQQKSLVM20 SGPYELKALH30 LQGQDMEQQV40 VFSMSFVQGE50 ESNDKIPVAL 60 GLKEKNLYLS70 CVLKDDKPTL80 QLESVDPKNY90 PKKKMEKRFV100 FNKIEINNKL 110 EFESAQFPNW120 YISTSQAENM130 PVFLGGTKGG140 QDITDFTMQF150 VS |
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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 .S8P or .S8P2 or .S8P3 or :3S8P;style chemicals stick;color identity;select .A:21 or .A:24 or .A:25 or .A:26 or .A:27 or .A:69 or .A:80 or .A:81 or .A:82 or .A:129 or .A:130 or .A:131 or .A:132; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: (R)-(4-benzylmorpholin-2-yl)methanol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1259086950 in complex with INTERLEUKIN-1 BETA | PDB:5R8G | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | No | [1] |
| PDB Sequence |
APVRSLNCTL
10 RDSQQKSLVM20 SGPYELKALH30 LQGQDMEQQV40 VFSMSFVQGE50 ESNDKIPVAL 60 GLKEKNLYLS70 CVLKDDKPTL80 QLESVDPKNY90 PKKKMEKRFV100 FNKIEINNKL 110 EFESAQFPNW120 YISTSQAENM130 PVFLGGTKGG140 QDITDFTMQF150 VS |
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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 .S7V or .S7V2 or .S7V3 or :3S7V;style chemicals stick;color identity;select .A:20 or .A:37 or .A:38 or .A:39 or .A:40 or .A:41 or .A:62 or .A:63 or .A:65; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 1-(3,3,3-Trifluoropropanoyl)piperazine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1262246195 in complex with INTERLEUKIN-1 BETA | PDB:5R85 | ||||
| Method | X-ray diffraction | Resolution | 1.44 Å | Mutation | No | [1] |
| PDB Sequence |
APVRSLNCTL
10 RDSQQKSLVM20 SGPYELKALH30 LQGQDMEQQV40 VFSMSFVQGE50 ESNDKIPVAL 60 GLKEKNLYLS70 CVLKDDKPTL80 QLESVDPKNY90 PKKKMEKRFV100 FNKIEINNKL 110 EFESAQFPNW120 YISTSQAENM130 PVFLGGTKGG140 QDITDFTMQF150 VS |
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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 .S7A or .S7A2 or .S7A3 or :3S7A;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:69 or .A:80 or .A:81 or .A:82 or .A:131 or .A:132; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 1-(5-Bromanylpyridin-2-yl)-3-(2-hydroxyethyl)urea | Ligand Info | |||||
| Structure Description | Fragment KCL_I013 in complex with IL-1-beta | PDB:6Y8I | ||||
| Method | X-ray diffraction | Resolution | 1.46 Å | Mutation | No | [2] |
| PDB Sequence |
VRSLNCTLRD
12 SQQKSLVMSG22 PYELKALHLQ32 GQDMEQQVVF42 SMSFVQGEES52 NDKIPVALGL 62 KEKNLYLSCV72 LKDDKPTLQL82 ESVDPKNYPK92 KKMEKRFVFN102 KIEINNKLEF 112 ESAQFPNWYI122 STSQAENMPV132 FLGGGQDITD145 FTMQFVS
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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 .OGE or .OGE2 or .OGE3 or :3OGE;style chemicals stick;color identity;select .A:105 or .A:108 or .A:109 or .A:110 or .A:146 or .A:147 or .A:148 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (R)-1-(4-Ethoxyphenyl)ethanamine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z210803634 in complex with INTERLEUKIN-1 BETA | PDB:5R8I | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [1] |
| PDB Sequence |
APVRSLNCTL
10 RDSQQKSLVM20 SGPYELKALH30 LQGQDMEQQV40 VFSMSFVQGE50 ESNDKIPVAL 60 GLKEKNLYLS70 CVLKDDKPTL80 QLESVDPKNY90 PKKKMEKRFV100 FNKIEINNKL 110 EFESAQFPNW120 YISTSQAENM130 PVFLGGTKGG140 QDITDFTMQF150 VS |
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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 .A7N or .A7N2 or .A7N3 or :3A7N;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:69 or .A:80 or .A:81 or .A:82 or .A:131 or .A:132; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: (R)-N-(1,2,3,4-Tetrahydroquinolin-3-yl)acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1492796719 in complex with INTERLEUKIN-1 BETA | PDB:5R8A | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [1] |
| PDB Sequence |
APVRSLNCTL
10 RDSQQKSLVM20 SGPYELKALH30 LQGQDMEQQV40 VFSMSFVQGE50 ESNDKIPVAL 60 GLKEKNLYLS70 CVLKDDKPTL80 QLESVDPKNY90 PKKKMEKRFV100 FNKIEINNKL 110 EFESAQFPNW120 YISTSQAENM130 PVFLGGTKGG140 QDITDFTMQF150 VS |
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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 .S7G or .S7G2 or .S7G3 or :3S7G;style chemicals stick;color identity;select .A:20 or .A:37 or .A:38 or .A:39 or .A:40 or .A:41 or .A:62 or .A:63 or .A:65; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 1-Phenyl-3-pyridin-3-ylurea | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z44592329 in complex with INTERLEUKIN-1 BETA | PDB:5R87 | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [1] |
| PDB Sequence |
APVRSLNCTL
10 RDSQQKSLVM20 SGPYELKALH30 LQGQDMEQQV40 VFSMSFVQGE50 ESNDKIPVAL 60 GLKEKNLYLS70 CVLKDDKPTL80 QLESVDPKNY90 PKKKMEKRFV100 FNKIEINNKL 110 EFESAQFPNW120 YISTSQAENM130 PVFLGGTKGG140 QDITDFTMQF150 VS |
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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 .K0G or .K0G2 or .K0G3 or :3K0G;style chemicals stick;color identity;select .A:6 or .A:44 or .A:46 or .A:103 or .A:105 or .A:108 or .A:109 or .A:110 or .A:146 or .A:147 or .A:148 or .A:150; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 2-(Trifluoromethyl)pyrimidine-5-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1745658474 in complex with INTERLEUKIN-1 BETA | PDB:5R8D | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [1] |
| PDB Sequence |
APVRSLNCTL
10 RDSQQKSLVM20 SGPYELKALH30 LQGQDMEQQV40 VFSMSFVQGE50 ESNDKIPVAL 60 GLKEKNLYLS70 CVLKDDKPTL80 QLESVDPKNY90 PKKKMEKRFV100 FNKIEINNKL 110 EFESAQFPNW120 YISTSQAENM130 PVFLGGTKGG140 QDITDFTMQF150 VS |
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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 .S7J or .S7J2 or .S7J3 or :3S7J;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:69 or .A:80 or .A:81 or .A:82 or .A:131 or .A:132 or .A:133; 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~{R},5~{S})-2,5-dimethylmorpholin-4-yl]-~{N}-ethyl-ethanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z355728146 in complex with INTERLEUKIN-1 BETA | PDB:5R8K | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [1] |
| PDB Sequence |
APVRSLNCTL
10 RDSQQKSLVM20 SGPYELKALH30 LQGQDMEQQV40 VFSMSFVQGE50 ESNDKIPVAL 60 GLKEKNLYLS70 CVLKDDKPTL80 QLESVDPKNY90 PKKKMEKRFV100 FNKIEINNKL 110 EFESAQFPNW120 YISTSQAENM130 PVFLGGTKGG140 QDITDFTMQF150 VS |
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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 .S8D or .S8D2 or .S8D3 or :3S8D;style chemicals stick;color identity;select .A:20 or .A:37 or .A:38 or .A:39 or .A:40 or .A:41 or .A:62 or .A:63 or .A:65; 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: (2S)-N-(4-carbamoylphenyl)oxolane-2-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1545313172 in complex with INTERLEUKIN-1 BETA | PDB:5R88 | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [1] |
| PDB Sequence |
APVRSLNCTL
10 RDSQQKSLVM20 SGPYELKALH30 LQGQDMEQQV40 VFSMSFVQGE50 ESNDKIPVAL 60 GLKEKNLYLS70 CVLKDDKPTL80 QLESVDPKNY90 PKKKMEKRFV100 FNKIEINNKL 110 EFESAQFPNW120 YISTSQAENM130 PVFLGGTKGG140 QDITDFTMQF150 VS |
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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 .LWA or .LWA2 or .LWA3 or :3LWA;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:69 or .A:80 or .A:81 or .A:82 or .A:131 or .A:132 or .A:133; 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-ethoxy-N-(2-methyltetrazol-5-yl)benzamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z57292400 in complex with INTERLEUKIN-1 BETA | PDB:5R8N | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [1] |
| PDB Sequence |
APVRSLNCTL
10 RDSQQKSLVM20 SGPYELKALH30 LQGQDMEQQV40 VFSMSFVQGE50 ESNDKIPVAL 60 GLKEKNLYLS70 CVLKDDKPTL80 QLESVDPKNY90 PKKKMEKRFV100 FNKIEINNKL 110 EFESAQFPNW120 YISTSQAENM130 PVFLGGTKGG140 QDITDFTMQF150 VS |
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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 .S8J or .S8J2 or .S8J3 or :3S8J;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:69 or .A:80 or .A:81 or .A:82 or .A:131 or .A:132; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 3-(1,3-thiazol-2-yl)-4H-1,2,4-triazole | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2027049478 in complex with INTERLEUKIN-1 BETA | PDB:5R8B | ||||
| Method | X-ray diffraction | Resolution | 1.49 Å | Mutation | No | [1] |
| PDB Sequence |
APVRSLNCTL
10 RDSQQKSLVM20 SGPYELKALH30 LQGQDMEQQV40 VFSMSFVQGE50 ESNDKIPVAL 60 GLKEKNLYLS70 CVLKDDKPTL80 QLESVDPKNY90 PKKKMEKRFV100 FNKIEINNKL 110 EFESAQFPNW120 YISTSQAENM130 PVFLGGTKGG140 QDITDFTMQF150 VS |
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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 .K34 or .K342 or .K343 or :3K34;style chemicals stick;color identity;select .A:103 or .A:105 or .A:108 or .A:109 or .A:110 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150; 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-(4-hydroxyphenyl)-2-methoxyacetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z943693514 in complex with INTERLEUKIN-1 BETA | PDB:5R86 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [1] |
| PDB Sequence |
APVRSLNCTL
10 RDSQQKSLVM20 SGPYELKALH30 LQGQDMEQQV40 VFSMSFVQGE50 ESNDKIPVAL 60 GLKEKNLYLS70 CVLKDDKPTL80 QLESVDPKNY90 PKKKMEKRFV100 FNKIEINNKL 110 EFESAQFPNW120 YISTSQAENM130 PVFLGGGQDI143 TDFTMQFVS
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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 .GT4 or .GT42 or .GT43 or :3GT4;style chemicals stick;color identity;select .A:103 or .A:108 or .A:109 or .A:110 or .A:146 or .A:147 or .A:148 or .A:150; 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-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2,2-dimethylpropanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z111716368 in complex with INTERLEUKIN-1 BETA | PDB:5R8H | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [1] |
| PDB Sequence |
APVRSLNCTL
10 RDSQQKSLVM20 SGPYELKALH30 LQGQDMEQQV40 VFSMSFVQGE50 ESNDKIPVAL 60 GLKEKNLYLS70 CVLKDDKPTL80 QLESVDPKNY90 PKKKMEKRFV100 FNKIEINNKL 110 EFESAQFPNW120 YISTSQAENM130 PVFLGGTKGG140 QDITDFTMQF150 VS |
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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 .T91 or .T912 or .T913 or :3T91;style chemicals stick;color identity;select .A:36 or .A:37 or .A:38 or .A:39 or .A:40 or .A:41 or .A:63; 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-[[(3S)-oxolan-3-yl]methyl]cyclopropanamine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z818727262 in complex with INTERLEUKIN-1 BETA | PDB:5R8P | ||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | No | [1] |
| PDB Sequence |
APVRSLNCTL
10 RDSQQKSLVM20 SGPYELKALH30 LQGQDMEQQV40 VFSMSFVQGE50 ESNDKIPVAL 60 GLKEKNLYLS70 CVLKDDKPTL80 QLESVDPKNY90 PKKKMEKRFV100 FNKIEINNKL 110 EFESAQFPNW120 YISTSQAENM130 PVFLGGTKGG140 QDITDFTMQF150 VS |
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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 .S8V or .S8V2 or .S8V3 or :3S8V;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:69 or .A:80 or .A:81 or .A:82 or .A:131 or .A:132; 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-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1891773393 in complex with INTERLEUKIN-1 BETA | PDB:5R8L | ||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | No | [1] |
| PDB Sequence |
APVRSLNCTL
10 RDSQQKSLVM20 SGPYELKALH30 LQGQDMEQQV40 VFSMSFVQGE50 ESNDKIPVAL 60 GLKEKNLYLS70 CVLKDDKPTL80 QLESVDPKNY90 PKKKMEKRFV100 FNKIEINNKL 110 EFESAQFPNW120 YISTSQAENM130 PVFLGGTKGG140 QDITDFTMQF150 VS |
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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 .NY4 or .NY42 or .NY43 or :3NY4;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:69 or .A:80 or .A:81 or .A:82 or .A:131 or .A:132 or .A:133; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 1-[(2~{S})-2-methylmorpholin-4-yl]-2-pyrazol-1-yl-ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z217038356 in complex with INTERLEUKIN-1 BETA | PDB:5R89 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [1] |
| PDB Sequence |
APVRSLNCTL
10 RDSQQKSLVM20 SGPYELKALH30 LQGQDMEQQV40 VFSMSFVQGE50 ESNDKIPVAL 60 GLKEKNLYLS70 CVLKDDKPTL80 QLESVDPKNY90 PKKKMEKRFV100 FNKIEINNKL 110 EFESAQFPNW120 YISTSQAENM130 PVFLGGGQDI143 TDFTMQFVS
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Click to Show 3D Structure of This Binding Site
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| Ligand Name: 4-((5-Bromopyridin-2-yl)amino)-4-oxobutanoic acid | Ligand Info | |||||
| Structure Description | Fragment bikinin bound to Interleukin 1 beta | PDB:6Y8M | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [3] |
| PDB Sequence |
VRSLNCTLRD
12 SQQKSLVMSG22 PYELKALHLQ32 GQDMEQQVVF42 SMSFVQGEES52 NDKIPVALGL 62 KEKNLYLSCV72 LKDDKPTLQL82 ESVDPKNYPK92 KKMEKRFVFN102 KIEINNKLEF 112 ESAQFPNWYI122 STSQAENMPV132 FLGGTKGQDI143 TDFTMQFVS
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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 .SX2 or .SX22 or .SX23 or :3SX2;style chemicals stick;color identity;select .A:11 or .A:15 or .A:103 or .A:105 or .A:108 or .A:109 or .A:110 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1beta-IL1R and p38Alpha-TAB1 Complexes. J Med Chem. 2020 Jul 23;63(14):7559-7568. | ||||
| REF 2 | Fragment KCL_I013 in complex with IL-1-beta | ||||
| REF 3 | Fragment bikinin bound to Interleukin 1 beta | ||||
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