Structure of PDB 5c7b Chain A Binding Site BS02

Receptor Information
>5c7b Chain A (length=106) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKV
KCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSL
EECLVR
Ligand information
Ligand ID4YD
InChIInChI=1S/C11H21N3O/c1-10-8-13(7-4-12-10)9-11(15)14-5-2-3-6-14/h10,12H,2-9H2,1H3/p+1/t10-/m1/s1
InChIKeyFZALEHHAYIXXFT-SNVBAGLBSA-O
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1CN(CC[NH2+]1)CC(=O)N2CCCC2
CACTVS 3.385
OpenEye OEToolkits 1.9.2		C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCCC2
ACDLabs 12.01CC1[NH2+]CCN(C1)CC(=O)N2CCCC2
OpenEye OEToolkits 1.9.2CC1CN(CC[NH2+]1)CC(=O)N2CCCC2
FormulaC11 H22 N3 O
Name(2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium
ChEMBL
DrugBank
ZINC
PDB chain5c7b Chain A Residue 402 [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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PDB5c7b Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		G306 L307 T308 D309 W310 E314 Q319 W323
Binding residue
(residue number reindexed from 1)		G58 L59 T60 D61 W62 E66 Q71 W75
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.00,IC50=1mM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:5c7b, PDBe:5c7b, PDBj:5c7b
PDBsum5c7b
PubMed26218264
UniProtP98170|XIAP_HUMAN E3 ubiquitin-protein ligase XIAP (Gene Name=XIAP)

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