Structure of PDB 3gt9 Chain B Binding Site BS02

Receptor Information
>3gt9 Chain B (length=89) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPAFPGMGSEELRLASFYDWPLTAEVPPELLAAAGFFHTDKVRCFFCYGG
LQSWKRGDDPWTEHAKWFPGCQFLLRSKGQEYINNIHLT
Ligand information
Ligand ID516
InChIInChI=1S/C29H36N4O2S/c1-19(30-2)27(34)32-26(21-11-4-3-5-12-21)29(35)33-17-9-16-25(33)28-31-24(18-36-28)23-15-8-13-20-10-6-7-14-22(20)23/h6-8,10,13-15,18-19,21,25-26,30H,3-5,9,11-12,16-17H2,1-2H3,(H,32,34)/t19-,25-,26-/m0/s1
InChIKeyOWHXKYSKEROHGU-CNVLFFCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2CCC[CH]2c3scc(n3)c4cccc5ccccc45
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3nc(cs3)c4cccc5c4cccc5)NC
CACTVS 3.341CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3scc(n3)c4cccc5ccccc45
ACDLabs 10.04O=C(NC(C(=O)N1CCCC1c2nc(cs2)c4c3ccccc3ccc4)C5CCCCC5)C(NC)C
OpenEye OEToolkits 1.5.0CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2c3nc(cs3)c4cccc5c4cccc5)NC
FormulaC29 H36 N4 O2 S
NameN-{(1S)-1-cyclohexyl-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-N~2~-methyl-L-alaninamide
ChEMBLCHEMBL1091044
DrugBank
ZINCZINC000049072313
PDB chain3gt9 Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3gt9 Antagonists of inhibitor of apoptosis proteins based on thiazole amide isosteres.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		K121 R123 G130 L131 Q132 S133 W134 D138 E143 W147
Binding residue
(residue number reindexed from 1)		K41 R43 G50 L51 Q52 S53 W54 D58 E63 W67
Annotation score1
Binding affinityBindingDB: Ki=110000nM
Enzymatic activity
Catalytic site (original residue number in PDB) F81
Catalytic site (residue number reindexed from 1) F4
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:3gt9, PDBe:3gt9, PDBj:3gt9
PDBsum3gt9
PubMed20189383
UniProtQ96CA5|BIRC7_HUMAN Baculoviral IAP repeat-containing protein 7 (Gene Name=BIRC7)

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