Structure of PDB 5vnd Chain B Binding Site BS01

Receptor Information
>5vnd Chain B (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSEYELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDKDKPNRVT
KVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYV
IVECASKGNLREYLQARRPPGEEQLSSKDLVSCAYQVARGMEYLASKKCI
HRDLAARNVLVTEDNVMKIADFGLARDIHHIDYYKKTTNGRLPVKWMAPE
ALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMD
KPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE
Ligand information
Ligand ID9ES
InChIInChI=1S/C29H36Cl2N8O4/c1-6-25(40)35-20-14-18(39-12-10-38(7-2)11-13-39)8-9-19(20)34-23-16-24(33-17-32-23)37(3)29(41)36-28-26(30)21(42-4)15-22(43-5)27(28)31/h8-9,14-17H,6-7,10-13H2,1-5H3,(H,35,40)(H,36,41)(H,32,33,34)
InChIKeyHGJBVDYLOQVDMM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)Nc1cc(ccc1Nc2cc(ncn2)N(C)C(=O)Nc3c(c(cc(c3Cl)OC)OC)Cl)N4CCN(CC4)CC
CACTVS 3.385CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)c(NC(=O)CC)c2
ACDLabs 12.01C1N(CCN(C1)c4ccc(Nc2ncnc(c2)N(C)C(Nc3c(c(OC)cc(c3Cl)OC)Cl)=O)c(NC(=O)CC)c4)CC
FormulaC29 H36 Cl2 N8 O4
NameN-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-5-(4-ethylpiperazin-1-yl)phenyl}propanamide
ChEMBL
DrugBank
ZINC
PDB chain5vnd Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5vnd H3B-6527 Is a Potent and Selective Inhibitor of FGFR4 in FGF19-Driven Hepatocellular Carcinoma.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L494 K514 E531 I545 V561 C563 A564 G567 E571 L630 A640 D641 F642
Binding residue
(residue number reindexed from 1)		L35 K55 E72 I86 V102 C104 A105 G108 E112 L160 A170 D171 F172
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D153 A155 R157 N158 D171
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:0005007 fibroblast growth factor receptor 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:5vnd, PDBe:5vnd, PDBj:5vnd
PDBsum5vnd
PubMed29247039
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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