Structure of PDB 8w1l Chain A Binding Site BS01

Receptor Information

>8w1l Chain A (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

FIDPTQLPYNEKWEFPRNNLQFGKTLGAGAFGKVVEATAFGLGKEDAVLK
VAVKMLKSTAHADEKEALMSELKIMSHLGQHENIVNLLGACTHGGPVLVI
TEYCCYGDLLNFLRRKQLSSRDLLHFSSQVAQGMAFLASKNCIHRDVAAR
NVLLTNGHVAKIGDFGLARDIMNDSNYIVKGNARLPVKWMAPESIFDCVY
TVQSDVWSYGILLWEIFSLGLNPYPGILVNSKFYKLVKDGYQMAQPAFAP
KNIYSIMQACWALEPTHRPTFQQICSFLQEQA

Ligand information

Ligand ID

A1AE3

InChI

InChI=1S/C27H27N5O5/c1-34-23-7-18(3-5-22(23)37-12-19-4-6-24(35-2)28-9-19)11-31-17-30-21-8-20(10-29-25(21)31)26(33)32-13-27(14-32)15-36-16-27/h3-10,17H,11-16H2,1-2H3

InChIKey

GGMUAMIMZXIUOT-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cn1)COc2ccc(cc2OC)Cn3cnc4c3ncc(c4)C(=O)N5CC6(C5)COC6
CACTVS 3.385	COc1ccc(COc2ccc(Cn3cnc4cc(cnc34)C(=O)N5CC6(COC6)C5)cc2OC)cn1
ACDLabs 12.01	O=C(N1CC2(C1)COC2)c1cc2ncn(Cc3ccc(OCc4ccc(OC)nc4)c(OC)c3)c2nc1

Formula

C27 H27 N5 O5

Name

[3-({3-methoxy-4-[(6-methoxypyridin-3-yl)methoxy]phenyl}methyl)-3H-imidazo[4,5-b]pyridin-6-yl](2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone

ChEMBL

DrugBank

ZINC

PDB chain

8w1l Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8w1l Identification of Selective Imidazopyridine CSF1R Inhibitors.
Resolution	2.26 Å
Binding residue (original residue number in PDB)	L588 A614 M637 V647 T663 Y665 C666 C667 G669 L769 L785 G795 D796 F797
Binding residue (residue number reindexed from 1)	L26 A52 M75 V85 T101 Y103 C104 C105 G107 L137 L153 G163 D164 F165
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.10.1: receptor protein-tyrosine kinase.

External links

PDB	RCSB:8w1l, PDBe:8w1l, PDBj:8w1l
PDBsum	8w1l
PubMed	38746878
UniProt	P07333\|CSF1R_HUMAN Macrophage colony-stimulating factor 1 receptor (Gene Name=CSF1R)

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