Structure of PDB 6c1b Chain A Binding Site BS01

Receptor Information
>6c1b Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPEDPRWELPRDRLVLGKPLGQVVLAEAIGLDKDKPNRVTKVAVKMLKSD
ATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNL
REYLQARRPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVT
EDNVMKIADFGLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSP
YPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQL
VEDLDRIVALTSNQE
Ligand information
Ligand IDYY4
InChIInChI=1S/C30H33Cl2N7O4/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/h5-11,15-16,21H,12-14,17-18H2,1-4H3,(H,33,34,35)/b11-8+/t21-/m0/s1
InChIKeyPBXZRBBBLQGCRI-MAIVGLDJSA-N
SMILES
SoftwareSMILES
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
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
ACDLabs 12.01COc1c(Cl)c(c(c(c1)OC)Cl)N2C(N(c4c(C2)cnc(Nc3ccccc3)n4)C5CCN(C5)C([C@H]=CCN(C)C)=O)=O
CACTVS 3.385COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N([CH]5CCN(C5)C(=O)C=CCN(C)C)C2=O)c1Cl
CACTVS 3.385COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N([C@H]5CCN(C5)C(=O)/C=C/CN(C)C)C2=O)c1Cl
FormulaC30 H33 Cl2 N7 O4
Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain6c1b Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6c1b Understanding the structural requirements for covalent inhibition of FGFR1-3
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L484 V492 K514 E531 M535 I545 V561 A564 G567 N568 E571 L630 A640 D641
Binding residue
(residue number reindexed from 1)		L20 V23 K45 E62 M66 I76 V92 A95 G98 N99 E102 L148 A158 D159
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D141 A143 R145 N146 D159
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
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Biological Process
External links
PDB RCSB:6c1b, PDBe:6c1b, PDBj:6c1b
PDBsum6c1b
PubMed
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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