Structure of PDB 6nvl Chain D Binding Site BS01

Receptor Information
>6nvl Chain D (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WELPRDRLVLGKQVVLAEAIGLDKPNRVTKVAVKMLKSTEKDLSDLISEM
EMMKMIGKHKNIINLLGACTGPLYVIVEYASKGNLREYLQARRPPGLEYS
YNPSHNPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTED
NVMKIADFGLYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEI
FTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQ
RPTFKQLVEDLDRIVALTS
Ligand information
Ligand IDXL6
InChIInChI=1S/C23H24Cl2N4O4/c1-5-19(30)28-16-8-6-7-13(2)22(16)29-23-26-10-14(11-27-23)33-12-15-20(24)17(31-3)9-18(32-4)21(15)25/h6-11H,5,12H2,1-4H3,(H,28,30)(H,26,27,29)
InChIKeyHPDWTQKRQUCMTC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(OC)c(Cl)c(c(c(c1)OC)Cl)COc2cnc(nc2)Nc3c(NC(CC)=O)cccc3C
CACTVS 3.385CCC(=O)Nc1cccc(C)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2
OpenEye OEToolkits 2.0.6CCC(=O)Nc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)C
FormulaC23 H24 Cl2 N4 O4
NameN-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-methylphenyl]propanamide
ChEMBL
DrugBank
ZINC
PDB chain6nvl Chain D Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6nvl Rotational Freedom, Steric Hindrance, and Protein Dynamics Explain BLU554 Selectivity for the Hinge Cysteine of FGFR4.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		A512 K514 E531 M535 I545 V561 Y563 A564 S565 L630 A640 F642
Binding residue
(residue number reindexed from 1)		A32 K34 E49 M53 I63 V77 Y79 A80 S81 L146 A156 F158
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D623 R627 N628 D641
Catalytic site (residue number reindexed from 1) D139 R143 N144 D157
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:6nvl, PDBe:6nvl, PDBj:6nvl
PDBsum6nvl
PubMed31413803
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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