Structure of PDB 3zze Chain A Binding Site BS01

Receptor Information
>3zze Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCA
VKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLP
YMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAAR
NCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQ
KFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYC
PDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTF
Ligand information
Ligand ID6XP
InChIInChI=1S/C18H18ClN3O3/c1-9-3-8-13(19)14-15(9)20-18(25)16(14)21-22-17(24)10(2)11-4-6-12(23)7-5-11/h3-8,10,16,21,23H,1-2H3,(H,20,25)(H,22,24)/t10-,16?/m0/s1
InChIKeyQYEVTRORXICGHU-VQVVDHBBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](C(=O)NN[CH]1C(=O)Nc2c(C)ccc(Cl)c12)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2Cc1ccc(c2c1NC(=O)C2NNC(=O)[C@@H](C)c3ccc(cc3)O)Cl
ACDLabs 12.01Clc1ccc(c2c1C(C(=O)N2)NNC(=O)C(c3ccc(O)cc3)C)C
OpenEye OEToolkits 1.9.2Cc1ccc(c2c1NC(=O)C2NNC(=O)C(C)c3ccc(cc3)O)Cl
CACTVS 3.385C[C@H](C(=O)NN[C@H]1C(=O)Nc2c(C)ccc(Cl)c12)c3ccc(O)cc3
FormulaC18 H18 Cl N3 O3
Name(2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide
ChEMBL
DrugBank
ZINC
PDB chain3zze Chain A Residue 2345 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zze Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		A1108 M1160 R1208 D1222 A1226 Y1230 F1344
Binding residue
(residue number reindexed from 1)		A50 M102 R150 D164 A168 Y172 F286
Annotation score1
Binding affinityMOAD: Ki=0.0013uM
PDBbind-CN: -logKd/Ki=8.89,Ki=1.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D146 A148 R150 N151 D164 A185
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:3zze, PDBe:3zze, PDBj:3zze
PDBsum3zze
PubMed22924734
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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