Structure of PDB 6p68 Chain B Binding Site BS01

Receptor Information
>6p68 Chain B (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDKDKPNRVTKV
AVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIV
ECASKGNLREYLQARRPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDL
AARNVLVTEDNVMKIADFGLARDIDYYKKTTNGRLPVKWMAPEALFDRIY
THQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTN
ELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSN
Ligand information
Ligand IDO1Y
InChIInChI=1S/C22H24Cl2N8O5/c1-5-17(34)27-12-10-32(6-7-33)30-21(12)28-15-9-16(26-11-25-15)31(2)22(35)29-20-18(23)13(36-3)8-14(37-4)19(20)24/h5,8-11,33H,1,6-7H2,2-4H3,(H,27,34)(H,29,35)(H,25,26,28,30)
InChIKeyHSSHOHYWEFZQKI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(c1cc(ncn1)Nc2c(cn(n2)CCO)NC(=O)C=C)C(=O)Nc3c(c(cc(c3Cl)OC)OC)Cl
CACTVS 3.385COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3nn(CCO)cc3NC(=O)C=C)ncn2)c1Cl
ACDLabs 12.01c3(c(c(NC(N(c2cc(Nc1c(NC(/C=C)=O)cn(CCO)n1)ncn2)C)=O)c(Cl)c(c3)OC)Cl)OC
FormulaC22 H24 Cl2 N8 O5
NameN-{3-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-1-(2-hydroxyethyl)-1H-pyrazol-4-yl}prop-2-enamide
ChEMBL
DrugBank
ZINC
PDB chain6p68 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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PDB6p68 To be published
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L484 V492 A512 K514 E531 M535 I545 V561 C563 A564 S565 D641
Binding residue
(residue number reindexed from 1)		L23 V31 A51 K53 E70 M74 I84 V100 C102 A103 S104 D167
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D149 A151 R153 N154 D167
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:6p68, PDBe:6p68, PDBj:6p68
PDBsum6p68
PubMed
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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