Structure of PDB 2rfs Chain A Binding Site BS01

Receptor Information
>2rfs Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLKIHCAVKSLNIGEVSQFLT
EGIIMKDFSHPNVLSLLGICLSPLVVLPYMKHGDLRNFIRNETHNPTVKD
LIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMY
DKEYYSVHTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAP
PYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSE
LVSRISAIFSTFIG
Ligand information
Ligand IDAM8
InChIInChI=1S/C23H22ClN3O3S/c1-13-14(2)22(25-15(13)3)12-20-19-11-18(8-9-21(19)26-23(20)28)31(29,30)27(4)17-7-5-6-16(24)10-17/h5-11,25H,12H2,1-4H3
InChIKeyYMJLSOJLEXWATP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c([nH]c1C)CC2=C3C=C(C=CC3=NC2=O)S(=O)(=O)N(C)c4cccc(c4)Cl)C
CACTVS 3.341CN(c1cccc(Cl)c1)[S](=O)(=O)C2=CC3=C(Cc4[nH]c(C)c(C)c4C)C(=O)N=C3C=C2
ACDLabs 10.04Clc1cccc(c1)N(C)S(=O)(=O)C4=CC=2C(=NC(=O)C=2Cc3c(c(c(n3)C)C)C)C=C4
FormulaC23 H22 Cl N3 O3 S
NameN-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide
ChEMBL
DrugBankDB07369
ZINCZINC000016052528
PDB chain2rfs Chain A Residue 1 [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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PDB2rfs c-Met inhibitors with novel binding mode show activity against several hereditary papillary renal cell carcinoma-related mutations.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I1084 G1085 L1140 L1157 P1158 Y1159 M1160 G1163 M1211 A1221 D1222 Y1230
Binding residue
(residue number reindexed from 1)		I18 G19 L64 L77 P78 Y79 M80 G83 M131 A141 D142 Y150
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D124 A126 R128 N129 D142 A161
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:2rfs, PDBe:2rfs, PDBj:2rfs
PDBsum2rfs
PubMed18055465
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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