Structure of PDB 6c18 Chain A Binding Site BS01

Receptor Information
>6c18 Chain A (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPEDPRWELPRDRLVLGKPLGGQVVLAEAIGLDKDKPNRVTKVAVKMLKS
DATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGN
LREYLQARRPPGSYNPSHNPEEQLSSKDLVSCAYQVARGMEYLASKKCIH
RDLAARNVLVTEDNVMKIADFGLPVKWMAPEALFDRIYTHQSDVWSFGVL
LWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHA
VPSQRPTFKQLVEDLDRIVALTSNQE
Ligand information
Ligand IDYY5
InChIInChI=1S/C27H35Cl2N7O4/c1-16(2)31-26-30-13-17-14-35(24-22(28)19(39-5)12-20(40-6)23(24)29)27(38)36(25(17)32-26)18-9-11-34(15-18)21(37)8-7-10-33(3)4/h7-8,12-13,16,18H,9-11,14-15H2,1-6H3,(H,30,31,32)/b8-7+/t18-/m0/s1
InChIKeyYDGYWUOFQSHNPV-DVBCCOPCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N([C@H]4CCN(C4)C(=O)/C=C/CN(C)C)C2=O)c1Cl
OpenEye OEToolkits 2.0.6CC(C)Nc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC)OC)Cl)C4CCN(C4)C(=O)C=CCN(C)C
ACDLabs 12.01COc1cc(OC)c(Cl)c(c1Cl)N2C(N(c3c(C2)cnc(NC(C)C)n3)C4CCN(C4)C([C@H]=CCN(C)C)=O)=O
OpenEye OEToolkits 2.0.6CC(C)Nc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC)OC)Cl)[C@H]4CCN(C4)C(=O)/C=C/CN(C)C
CACTVS 3.385COc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N([CH]4CCN(C4)C(=O)C=CCN(C)C)C2=O)c1Cl
FormulaC27 H35 Cl2 N7 O4
Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain6c18 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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PDB6c18 Understanding the structural requirements for covalent inhibition of FGFR1-3
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V492 A512 K514 I545 V561 Y563 A564 N568 E571 L630 A640 D641 F642
Binding residue
(residue number reindexed from 1)		V24 A44 K46 I77 V93 Y95 A96 N100 E103 L159 A169 D170 F171
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D152 A154 R156 N157 D170
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:6c18, PDBe:6c18, PDBj:6c18
PDBsum6c18
PubMed
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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