Structure of PDB 3c1x Chain A Binding Site BS01

Receptor Information
>3c1x 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]
TVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLD
NDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRS
EGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKFLASKK
FVHRDLAARNCMLDEKFTVKVADFLPVKWMALESLQTQKFTTKSDVWSFG
VLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCW
HPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATYVNVK
Ligand information
Ligand IDCKK
InChIInChI=1S/C27H27F2N7O3/c28-19-3-1-17(2-4-19)13-24(37)34-27(38)33-21-5-6-23(22(29)14-21)39-26-25-18(7-12-36(25)32-16-31-26)15-35-10-8-20(30)9-11-35/h1-7,12,14,16,20H,8-11,13,15,30H2,(H2,33,34,37,38)
InChIKeyYQQFRBUHZZNTGY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1CCN(CC1)Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23
ACDLabs 10.04Fc1ccc(cc1)CC(=O)NC(=O)Nc5ccc(Oc4ncnn2c4c(cc2)CN3CCC(N)CC3)c(F)c5
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3c4c(ccn4ncn3)CN5CCC(CC5)N)F
FormulaC27 H27 F2 N7 O3
NameN-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4-fluorophenyl)acetamide
ChEMBLCHEMBL253881
DrugBank
ZINCZINC000024970265
PDB chain3c1x Chain A Residue 1500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3c1x Identification of pyrrolo[2,1-f][1,2,4]triazine-based inhibitors of Met kinase.
Resolution2.17 Å
Binding residue
(original residue number in PDB)		A1108 E1127 M1131 F1134 L1140 L1157 M1160 D1164 F1200 M1211 A1221 D1222 F1223
Binding residue
(residue number reindexed from 1)		A59 E78 M82 F85 L91 L108 M111 D115 F151 M162 A172 D173 F174
Annotation score1
Binding affinityMOAD: ic50=0.045uM
PDBbind-CN: -logKd/Ki=7.35,IC50=0.045uM
BindingDB: IC50=45nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222
Catalytic site (residue number reindexed from 1) D155 A157 R159 N160 D173
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:3c1x, PDBe:3c1x, PDBj:3c1x
PDBsum3c1x
PubMed18289854
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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