Structure of PDB 6c1c Chain B Binding Site BS01

Receptor Information
>6c1c Chain B (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YELPEDPRWELPRDRLVLGKPLGEGFGQVVLAEAIGLDKPNRVTKVAVKM
LKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYAS
KGNLREYLQARRPQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVL
VTEDNVMKIADFGLALPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTL
GGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPT
FKQLVEDLDRIVALTSN
Ligand information
Ligand IDYY6
InChIInChI=1S/C30H39Cl2N7O4/c1-36(2)13-8-11-24(40)37-14-12-21(18-37)39-28-19(16-33-29(35-28)34-20-9-6-5-7-10-20)17-38(30(39)41)27-25(31)22(42-3)15-23(43-4)26(27)32/h8,11,15-16,20-21H,5-7,9-10,12-14,17-18H2,1-4H3,(H,33,34,35)/b11-8+/t21-/m0/s1
InChIKeyDAHHYLCBKDFNAT-MAIVGLDJSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01COc1cc(OC)c(Cl)c(c1Cl)N4Cc3cnc(NC2CCCCC2)nc3N(C4=O)C5CCN(C5)C([C@H]=CCN(C)C)=O
OpenEye OEToolkits 2.0.6CN(C)CC=CC(=O)N1CCC(C1)N2c3c(cnc(n3)NC4CCCCC4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl
CACTVS 3.385COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCCCC4)nc3N([C@H]5CCN(C5)C(=O)/C=C/CN(C)C)C2=O)c1Cl
OpenEye OEToolkits 2.0.6CN(C)C/C=C/C(=O)N1CC[C@@H](C1)N2c3c(cnc(n3)NC4CCCCC4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl
CACTVS 3.385COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCCCC4)nc3N([CH]5CCN(C5)C(=O)C=CCN(C)C)C2=O)c1Cl
FormulaC30 H39 Cl2 N7 O4
Name7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain6c1c 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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PDB6c1c Understanding the structural requirements for covalent inhibition of FGFR1-3
Resolution2.15 Å
Binding residue
(original residue number in PDB)		V492 A512 K514 M535 V561 A564 E571 L630 A640 D641
Binding residue
(residue number reindexed from 1)		V29 A47 K49 M70 V96 A99 E106 L150 A160 D161
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D143 A145 R147 N148 D161
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6c1c, PDBe:6c1c, PDBj:6c1c
PDBsum6c1c
PubMed
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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