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BioLiP

Structure of PDB 6ey2 Chain B Binding Site BS03

Receptor Information
>6ey2 Chain B (length=98) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHC
GGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEEC
Ligand information
Ligand IDC3T
InChIInChI=1S/C27H42N4O4/c1-6-21(28-5)24(33)30-23-18(16-32)9-12-20-13-14-22(31(20)26(23)35)25(34)29-15-17-7-10-19(11-8-17)27(2,3)4/h7-8,10-11,18,20-23,28,32H,6,9,12-16H2,1-5H3,(H,29,34)(H,30,33)/t18-,20+,21+,22+,23+/m1/s1
InChIKeyNJWOUDIHXORURQ-PMAMDCHESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NCc3ccc(cc3)C(C)(C)C)CO)NC
CACTVS 3.385CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)NCc3ccc(cc3)C(C)(C)C
CACTVS 3.385CC[CH](NC)C(=O)N[CH]1[CH](CO)CC[CH]2CC[CH](N2C1=O)C(=O)NCc3ccc(cc3)C(C)(C)C
OpenEye OEToolkits 2.0.6CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NCc3ccc(cc3)C(C)(C)C)CO)NC
FormulaC27 H42 N4 O4
Name
ChEMBL
DrugBank
ZINC
PDB chain6ey2 Chain D 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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PDB6ey2 Structure-based design and molecular profiling of Smac-mimetics selective for cellular IAPs.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		T345 L348
Binding residue
(residue number reindexed from 1)		T92 L95
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:6ey2, PDBe:6ey2, PDBj:6ey2
PDBsum6ey2
PubMed30055105
UniProtP98170|XIAP_HUMAN E3 ubiquitin-protein ligase XIAP (Gene Name=XIAP)

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