Structure of PDB 3gta Chain A Binding Site BS02

Receptor Information
>3gta Chain A (length=90) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPAFPGMGSEELRLASFYDWPLTAEVPPELLAAAGFFHTGHQDKVRCFFC
YGGLQSWKRGDDPWTEHAKWFPGCQFLLRSKGQEYINNIH
Ligand information
Ligand ID851
InChIInChI=1S/C29H36N4O2S/c1-19(30-2)27(34)31-25(21-13-7-4-8-14-21)29(35)33-18-10-16-23(33)28-32-26-22(15-9-17-24(26)36-28)20-11-5-3-6-12-20/h3,5-6,9,11-12,15,17,19,21,23,25,30H,4,7-8,10,13-14,16,18H2,1-2H3,(H,31,34)/t19-,23-,25-/m0/s1
InChIKeyZMBDQSBUBMMIRB-QXWFJRNPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3nc4c(cccc4s3)c5ccccc5)NC
CACTVS 3.341CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2CCC[CH]2c3sc4cccc(c5ccccc5)c4n3
CACTVS 3.341CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3sc4cccc(c5ccccc5)c4n3
ACDLabs 10.04O=C(NC(C(=O)N4CCCC4c1nc2c(cccc2s1)c3ccccc3)C5CCCCC5)C(NC)C
OpenEye OEToolkits 1.5.0CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2c3nc4c(cccc4s3)c5ccccc5)NC
FormulaC29 H36 N4 O2 S
NameN-{(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl}-N~2~-methyl-L-alaninamide
ChEMBLCHEMBL1093339
DrugBank
ZINCZINC000049114192
PDB chain3gta Chain A 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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PDB3gta 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 W134 D138 E143 W147
Binding residue
(residue number reindexed from 1)		K44 R46 G53 L54 Q55 W57 D61 E66 W70
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.28,Ki=53uM
BindingDB: Ki=53000nM
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:3gta, PDBe:3gta, PDBj:3gta
PDBsum3gta
PubMed20189383
UniProtQ96CA5|BIRC7_HUMAN Baculoviral IAP repeat-containing protein 7 (Gene Name=BIRC7)

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