Structure of PDB 4mxc Chain A Binding Site BS01

Receptor Information
>4mxc Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDND
GKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEG
SPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFV
HRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVAKLPVKWMALESLQ
TQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPE
YCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG
Ligand information
Ligand IDDWF
InChIInChI=1S/C29H25F2N5O5S/c1-42(39,40)17-18-3-2-4-21(15-18)35-28-32-14-11-25(36-28)41-24-10-9-22(16-23(24)31)34-27(38)29(12-13-29)26(37)33-20-7-5-19(30)6-8-20/h2-11,14-16H,12-13,17H2,1H3,(H,33,37)(H,34,38)(H,32,35,36)
InChIKeySEERCQIVLBZZJL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CS(=O)(=O)Cc1cccc(c1)Nc2nccc(n2)Oc3ccc(cc3F)NC(=O)C4(CC4)C(=O)Nc5ccc(cc5)F
ACDLabs 12.01Fc1ccc(cc1)NC(=O)C5(C(=O)Nc4ccc(Oc2nc(ncc2)Nc3cccc(c3)CS(=O)(=O)C)c(F)c4)CC5
CACTVS 3.385C[S](=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)n2)c1
FormulaC29 H25 F2 N5 O5 S
NameN-(3-fluoro-4-{[2-({3-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
ChEMBLCHEMBL3287310
DrugBank
ZINCZINC000169349440
PDB chain4mxc Chain A Residue 1401 [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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PDB4mxc Discovery of Anilinopyrimidines as Dual Inhibitors of c-Met and VEGFR-2: Synthesis, SAR, and Cellular Activity
Resolution1.632 Å
Binding residue
(original residue number in PDB)		I1084 V1092 A1108 K1110 E1127 M1131 F1134 Y1159 M1160 G1163 D1164 F1200 M1211 A1221 D1222 F1223
Binding residue
(residue number reindexed from 1)		I33 V41 A57 K59 E76 M80 F83 Y108 M109 G112 D113 F149 M160 A170 D171 F172
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.17,IC50=6.7nM
BindingDB: IC50=6.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D153 A155 R157 N158 D171 A187
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
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Biological Process
External links
PDB RCSB:4mxc, PDBe:4mxc, PDBj:4mxc
PDBsum4mxc
PubMed24944742
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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