Structure of PDB 5z0s Chain B Binding Site BS01

Receptor Information
>5z0s Chain B (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLPNRVTKVAVKMLK
SDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKG
NLREYLQARRPPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNV
LVTEDNVMKIADFGLARDHHIDYYKKTTNGRLPVKWMAPEALFDRIYTHQ
SDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELY
MMMRDCWHAVPSQRPTFKQLVEDLDRIVALT
Ligand information
Ligand ID960
InChIInChI=1S/C16H11ClN8O2S/c1-23-9-11(6-20-23)10-4-13-12(18-5-10)7-21-25(13)28(26,27)16-8-19-15-3-2-14(17)22-24(15)16/h2-9H,1H3
InChIKeySOZCWCPVKIINOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2cc3c(cnn3S(=O)(=O)c4cnc5n4nc(cc5)Cl)nc2
ACDLabs 12.01c1(cnn(c1)C)c2cnc3c(c2)n(nc3)S(c5n4nc(Cl)ccc4nc5)(=O)=O
CACTVS 3.385Cn1cc(cn1)c2cnc3cnn(c3c2)[S](=O)(=O)c4cnc5ccc(Cl)nn45
FormulaC16 H11 Cl N8 O2 S
Name1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)sulfonyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridine
ChEMBL
DrugBank
ZINC
PDB chain5z0s 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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PDB5z0s Structure-Based Discovery of a Series of 5H-Pyrrolo[2,3-b]pyrazine FGFR Kinase Inhibitors
Resolution2.45 Å
Binding residue
(original residue number in PDB)		L484 G485 F489 I545 V561 Y563 A564 N568 L630
Binding residue
(residue number reindexed from 1)		L21 G22 F26 I78 V94 Y96 A97 N101 L151
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D144 A146 R148 N149 D162
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:5z0s, PDBe:5z0s, PDBj:5z0s
PDBsum5z0s
PubMed29562726
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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