Structure of PDB 6ey2 Chain F Binding Site BS02

Receptor Information

>6ey2 Chain F (length=101) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHC
GGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLV
R

Ligand information

Ligand ID

C3T

InChI

InChI=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

InChIKey

NJWOUDIHXORURQ-PMAMDCHESA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NCc3ccc(cc3)C(C)(C)C)CO)NC
CACTVS 3.385	CC[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 3.385	CC[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 2.0.6	CC[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

Formula

C27 H42 N4 O4

Name

ChEMBL

DrugBank

ZINC

PDB chain

6ey2 Chain F Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6ey2 Structure-based design and molecular profiling of Smac-mimetics selective for cellular IAPs.
Resolution	2.7 Å
Binding residue (original residue number in PDB)	G306 T308 D309 W310 E314 Q319 W323
Binding residue (residue number reindexed from 1)	G53 T55 D56 W57 E61 Q66 W70
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.3.2.27: RING-type E3 ubiquitin transferase.

External links

PDB	RCSB:6ey2, PDBe:6ey2, PDBj:6ey2
PDBsum	6ey2
PubMed	30055105
UniProt	P98170\|XIAP_HUMAN E3 ubiquitin-protein ligase XIAP (Gene Name=XIAP)

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