Structure of PDB 6t2w Chain A Binding Site BS01

Receptor Information
>6t2w Chain A (length=304) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVRWKIIESYNSYTFIDPTQLPYNEKWEFPRNNLQFGKTLGAGAFGKVVE
ATAFGLGKEDAVLKVAVKMLKSTAHADEKEALMSELKIMSHLGQHENIVN
LLGACTHGGPVLVITEYCCYGDLLNFLRRKAEAMLRPLELRDLLHFSSQV
AQGMAFLASKNCIHRDVAARNVLLTNGHVAKIGDFGLARDIMNDSNYIVK
GNARLPVKWMAPESIFDCVYTVQSDVWSYGILLWEIFSLGLNPYPGILVN
SKFYKLVKDGYQMAQPAFAPKNIYSIMQACWALEPTHRPTFQQICSFLQE
QAQE
Ligand information
Ligand IDM9T
InChIInChI=1S/C20H25N5O3/c1-12-10-15(28-3)8-9-16(12)22-19-21-11-17-18(23-19)25(20(27)24(17)2)13-4-6-14(26)7-5-13/h8-11,13-14,26H,4-7H2,1-3H3,(H,21,22,23)/t13-,14-
InChIKeyMFVOIPKDSOFMQO-HDJSIYSDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(Nc2ncc3N(C)C(=O)N([C@H]4CC[C@H](O)CC4)c3n2)c(C)c1
OpenEye OEToolkits 2.0.7Cc1cc(ccc1Nc2ncc3c(n2)N(C(=O)N3C)C4CCC(CC4)O)OC
CACTVS 3.385COc1ccc(Nc2ncc3N(C)C(=O)N([CH]4CC[CH](O)CC4)c3n2)c(C)c1
FormulaC20 H25 N5 O3
Name2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one
ChEMBLCHEMBL4555040
DrugBank
ZINC
PDB chain6t2w 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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PDB6t2w The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		V596 A614 Y665 C666 G669 L785 F797 R801
Binding residue
(residue number reindexed from 1)		V48 A66 Y117 C118 G121 L173 F185 R189
Annotation score1
Binding affinityMOAD: ic50=0.00000001M
Enzymatic activity
Catalytic site (original residue number in PDB) D778 R782 N783 D796
Catalytic site (residue number reindexed from 1) D166 R170 N171 D184
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:6t2w, PDBe:6t2w, PDBj:6t2w
PDBsum6t2w
PubMed31851518
UniProtP07333|CSF1R_HUMAN Macrophage colony-stimulating factor 1 receptor (Gene Name=CSF1R)

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