Structure of PDB 2rfn Chain B Binding Site BS01

Receptor Information
>2rfn Chain B (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SALNPELVQAVQHVVIGPSSLIVHFNEVIFGCVYHGTLLDNDGKKIHCAV
KSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPY
MKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARN
CMLDEKFTVKVADPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAP
PYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSE
LVSRISAIFSTFIGEHYVH
Ligand information
Ligand IDAM7
InChIInChI=1S/C35H35FN4O5/c1-39-34(19-24-7-4-3-5-8-24)38-23-27(35(39)41)25-9-10-31(28(36)20-25)45-30-11-12-37-29-22-33(32(42-2)21-26(29)30)44-16-6-13-40-14-17-43-18-15-40/h3-5,7-12,20-23H,6,13-19H2,1-2H3
InChIKeyPEGWVOKOYYAQEV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1C(=NC=C(C1=O)c2ccc(c(c2)F)Oc3ccnc4c3cc(c(c4)OCCCN5CCOCC5)OC)Cc6ccccc6
CACTVS 3.341COc1cc2c(Oc3ccc(cc3F)C4=CN=C(Cc5ccccc5)N(C)C4=O)ccnc2cc1OCCCN6CCOCC6
ACDLabs 10.04O=C1N(C(=NC=C1c5ccc(Oc4ccnc3cc(OCCCN2CCOCC2)c(OC)cc34)c(F)c5)Cc6ccccc6)C
FormulaC35 H35 F N4 O5
Name2-benzyl-5-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-3-methylpyrimidin-4(3H)-one
ChEMBLCHEMBL505896
DrugBank
ZINC
PDB chain2rfn Chain B 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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PDB2rfn c-Met inhibitors with novel binding mode show activity against several hereditary papillary renal cell carcinoma-related mutations.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I1084 F1089 V1092 A1108 F1124 E1127 M1131 L1142 L1157 Y1159 M1160 K1161 G1163 M1211
Binding residue
(residue number reindexed from 1)		I29 F30 V33 A49 F65 E68 M72 L83 L98 Y100 M101 K102 G104 M152
Annotation score1
Binding affinityMOAD: ic50=5nM
BindingDB: IC50=8.9nM,Ki=8.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222
Catalytic site (residue number reindexed from 1) D145 A147 R149 N150 D163
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:2rfn, PDBe:2rfn, PDBj:2rfn
PDBsum2rfn
PubMed18055465
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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