Structure of PDB 1tft Chain A Binding Site BS02

Receptor Information
>1tft Chain A (length=117) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGF
YALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYI
NNIHLTHSLEECLVRTT
Ligand information
Ligand ID997
InChIInChI=1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1
InChIKeyQKPXPZYQPBWDHS-MCJAPYMPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]2CCCc3c2cccc3)Oc4ccccc4)C(C)(C)C)NC
OpenEye OEToolkits 1.5.0CC(C(=O)NC(C(=O)N1CC(CC1C(=O)NC2CCCc3c2cccc3)Oc4ccccc4)C(C)(C)C)NC
ACDLabs 10.04O=C(N4C(C(=O)NC2c1ccccc1CCC2)CC(Oc3ccccc3)C4)C(NC(=O)C(NC)C)C(C)(C)C
CACTVS 3.341CN[CH](C)C(=O)N[CH](C(=O)N1C[CH](C[CH]1C(=O)N[CH]2CCCc3ccccc23)Oc4ccccc4)C(C)(C)C
CACTVS 3.341CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]2CCCc3ccccc23)Oc4ccccc4)C(C)(C)C
FormulaC31 H42 N4 O4
Name1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE;
N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE
ChEMBLCHEMBL1230661
DrugBankDB04612
ZINCZINC000014881281
PDB chain1tft Chain A Residue 998 [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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PDB1tft Discovery of potent antagonists of the antiapoptotic protein XIAP for the treatment of cancer.
ResolutionN/A
Binding residue
(original residue number in PDB)		K297 G306 L307 T308 D309 K311 Q319 W323
Binding residue
(residue number reindexed from 1)		K58 G67 L68 T69 D70 K72 Q80 W84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.30,Kd=0.005uM
BindingDB: Kd=5.0nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:1tft, PDBe:1tft, PDBj:1tft
PDBsum1tft
PubMed15317454
UniProtP98170|XIAP_HUMAN E3 ubiquitin-protein ligase XIAP (Gene Name=XIAP)

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