Structure of PDB 3zxz Chain A Binding Site BS01

Receptor Information
>3zxz Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLKKI
HCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLV
VLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDL
AARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESL
QTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQP
EYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTF
Ligand information
Ligand IDKRW
InChIInChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2
InChIKeyPDMUGYOXRHVNMO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2cc(ccc2nc1)Cn3c4c(ncc(n4)c5cnn(c5)CCO)nn3
CACTVS 3.385OCCn1cc(cn1)c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2
ACDLabs 12.01OCCn5ncc(c1nc2c(nc1)nnn2Cc4cc3cccnc3cc4)c5
FormulaC19 H16 N8 O
Name2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL
ChEMBLCHEMBL2001019
DrugBankDB12848
ZINCZINC000043195316
PDB chain3zxz 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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PDB3zxz 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.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I1084 A1108 Y1159 M1160 D1164 R1208 M1211 A1221 D1222 Y1230 D1231 F1344
Binding residue
(residue number reindexed from 1)		I33 A53 Y104 M105 D109 R153 M156 A166 D167 Y175 D176 F289
Annotation score1
Binding affinityMOAD: Ki=0.004uM
PDBbind-CN: -logKd/Ki=8.40,Ki=0.004uM
BindingDB: IC50=4nM,EC50=0.300000nM,Ki=5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D149 A151 R153 N154 D167 A188
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:3zxz, PDBe:3zxz, PDBj:3zxz
PDBsum3zxz
PubMed22924734
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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