Structure of PDB 2jk7 Chain A Binding Site BS01

Receptor Information
>2jk7 Chain A (length=96) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVK
CFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLT
Ligand information
Ligand IDBI6
InChIInChI=1S/C29H34N4O3/c1-3-23(30-2)27(34)31-24-17-11-10-16-22-18-19-25(33(22)29(24)36)28(35)32-26(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-9,11-15,17,22-26H,2-3,10,16,18-19H2,1H3,(H,31,34)(H,32,35)/t22-,23-,24-,25-/m0/s1
InChIKeyDOJSRSYBMNHTER-QORCZRPOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[CH](N=C)C(=O)N[CH]1C=CCC[CH]2CC[CH](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.5.0CCC(C(=O)NC1C=CCCC2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)N=C
CACTVS 3.341CC[C@H](N=C)C(=O)N[C@H]1\C=C/CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.5.0CC[C@@H](C(=O)N[C@H]1C=CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)N=C
ACDLabs 10.04O=C(NC1C=CCCC4N(C1=O)C(C(=O)NC(c2ccccc2)c3ccccc3)CC4)C(/N=C)CC
FormulaC29 H34 N4 O3
Name(3S,6S,7Z,10AS)-N-(DIPHENYLMETHYL)-6-{[(2S)-2-(METHYLIDENEAMINO)BUTANOYL]AMINO}-5-OXO-1,2,3,5,6,9,10,10A-OCTAHYDROPYRROLO[1,2-A]AZOCINE-3-CARBOXAMIDE
ChEMBL
DrugBank
ZINCZINC000038559573
PDB chain2jk7 Chain A Residue 1346 [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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PDB2jk7 Structure-Based Design, Synthesis, Evaluation, and Crystallographic Studies of Conformationally Constrained Smac Mimetics as Inhibitors of the X-Linked Inhibitor of Apoptosis Protein (Xiap).
Resolution2.82 Å
Binding residue
(original residue number in PDB)		K297 V298 G306 L307 T308 D309 W310 E314 W323 T345
Binding residue
(residue number reindexed from 1)		K48 V49 G57 L58 T59 D60 W61 E65 W74 T96
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.17,Ki=67nM
BindingDB: Ki=67nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:2jk7, PDBe:2jk7, PDBj:2jk7
PDBsum2jk7
PubMed18954041
UniProtP98170|XIAP_HUMAN E3 ubiquitin-protein ligase XIAP (Gene Name=XIAP)

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