Structure of PDB 4r7h Chain A Binding Site BS01

Receptor Information
>4r7h Chain A (length=308) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKYQVRWKIIESYTFIDPTQLPYNEKWEFPRNNLQFGKTLGAGAFGKVVE
ATAFGLGKEDAVLKVAVKMLKSTAHADEKEALMSELKIMSHLGQHENIVN
LLGACTHGGPVLVITEYCTYGDLLNFLRRKAEAMLGPSLGRPLELRDLLH
FSSQVAQGMAFLASKNCIHRDVAARNVLLTNGHVAKIGDFGLARDIMNDS
NYIVKGNARLPVKWMAPESIFDSVYTVQSDVWSYGILLWEIFSLGLNPYP
GILVNSKFYKLVKDGYQMAQPAFAPKNIYSIMQACWALEPTHRPTFQQIT
SFLQEQAQ
Ligand information
Ligand IDP31
InChIInChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)
InChIKeyJGWRKYUXBBNENE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ncc1Cc2c[nH]c3c2cc(cn3)Cl)NCc4ccc(nc4)C(F)(F)F
CACTVS 3.385FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
ACDLabs 12.01FC(F)(F)c1ncc(cc1)CNc2ncc(cc2)Cc4c3cc(Cl)cnc3nc4
FormulaC20 H15 Cl F3 N5
Name5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine
ChEMBLCHEMBL3813873
DrugBankDB12978
ZINCZINC000115705166
PDB chain4r7h Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4r7h Structure-Guided Blockade of CSF1R Kinase in Tenosynovial Giant-Cell Tumor.
Resolution2.8001 Å
Binding residue
(original residue number in PDB)		W550 L588 A614 E633 M637 E664 C666 L785 D796
Binding residue
(residue number reindexed from 1)		W7 L40 A66 E85 M89 E116 C118 L178 D189
Annotation score1
Binding affinityBindingDB: IC50=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) D778 R782 N783 D796
Catalytic site (residue number reindexed from 1) D171 R175 N176 D189
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:0004714 transmembrane receptor protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007169 cell surface receptor protein tyrosine kinase signaling pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4r7h, PDBe:4r7h, PDBj:4r7h
PDBsum4r7h
PubMed26222558
UniProtP07333|CSF1R_HUMAN Macrophage colony-stimulating factor 1 receptor (Gene Name=CSF1R)

[Back to BioLiP]