Structure of PDB 2wd1 Chain A Binding Site BS01

Receptor Information
>2wd1 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]
LSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKK
IHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSPLVVL
PYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAA
RNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQT
QKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEY
CPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG
Ligand information
Ligand IDZZY
InChIInChI=1S/C14H10N4O5S/c15-14(19)9-7-12-10(16-8-9)5-6-17(12)24(22,23)13-4-2-1-3-11(13)18(20)21/h1-8H,(H2,15,19)
InChIKeyUSLOIFPDNUDIEG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)n2ccc3c2cc(cn3)C(=O)N
CACTVS 3.352NC(=O)c1cnc2ccn(c2c1)[S](=O)(=O)c3ccccc3[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)c1ccccc1S(=O)(=O)n3c2cc(cnc2cc3)C(=O)N
FormulaC14 H10 N4 O5 S
Name1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE
ChEMBLCHEMBL561660
DrugBankDB08791
ZINCZINC000043075275
PDB chain2wd1 Chain A Residue 2347 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wd1 Discovery of 4-Azaindoles as Novel Inhibitors of C- met Kinase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I1084 V1092 A1108 L1157 Y1159 M1160 M1211 A1221 D1222 Y1230
Binding residue
(residue number reindexed from 1)		I30 V38 A54 L100 Y102 M103 M154 A164 D165 Y173
Annotation score1
Binding affinityMOAD: ic50=82nM
PDBbind-CN: -logKd/Ki=7.09,IC50=82nM
BindingDB: IC50=82nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D147 A149 R151 N152 D165 A186
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2wd1, PDBe:2wd1, PDBj:2wd1
PDBsum2wd1
PubMed19369077
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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