Structure of PDB 6p69 Chain B Binding Site BS01

Receptor Information
>6p69 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]
SEYELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLPNRVTKVAVK
MLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVECA
SKGNLREYLQARRPPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAA
RNVLVTEDNVMKIADFGLARDIHHIDYYKKTTNGRLPVKWMAPEALFDRI
YTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCT
NELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTS
Ligand information
Ligand IDO21
InChIInChI=1S/C30H36Cl2N8O4/c1-5-26(41)36-21-10-7-6-9-20(21)35-24-18-25(34-19-33-24)40(12-8-11-39-15-13-38(2)14-16-39)30(42)37-29-27(31)22(43-3)17-23(44-4)28(29)32/h5-7,9-10,17-19H,1,8,11-16H2,2-4H3,(H,36,41)(H,37,42)(H,33,34,35)
InChIKeyQBUHMHIIROCODG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(OC)c(Cl)c(NC(=O)N(CCCN2CCN(C)CC2)c3cc(Nc4ccccc4NC(=O)C=C)ncn3)c1Cl
ACDLabs 12.01C(CN1CCN(C)CC1)CN(C(Nc2c(c(OC)cc(c2Cl)OC)Cl)=O)c3ncnc(c3)Nc4ccccc4NC(=O)\C=C
OpenEye OEToolkits 2.0.7CN1CCN(CC1)CCCN(c2cc(ncn2)Nc3ccccc3NC(=O)C=C)C(=O)Nc4c(c(cc(c4Cl)OC)OC)Cl
FormulaC30 H36 Cl2 N8 O4
NameN-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
ChEMBLCHEMBL3980461
DrugBank
ZINC
PDB chain6p69 Chain B Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6p69 To be published
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L484 V492 L494 K514 E531 I545 V561 C563 A564 L630 A640 D641 F642
Binding residue
(residue number reindexed from 1)		L24 V32 L34 K50 E67 I81 V97 C99 A100 L154 A164 D165 F166
Annotation score1
Binding affinityBindingDB: IC50=1020nM
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D147 A149 R151 N152 D165
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:6p69, PDBe:6p69, PDBj:6p69
PDBsum6p69
PubMed
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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