Structure of PDB 6ey2 Chain H Binding Site BS03

Receptor Information

>6ey2 Chain H (length=99) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHC
GGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECL

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 H 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)	K299 G306 L307 T308 D309 W310 E314 W323
Binding residue (residue number reindexed from 1)	K46 G53 L54 T55 D56 W57 E61 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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