Structure of PDB 2qoh Chain A Binding Site BS01

Receptor Information
>2qoh Chain A (length=271) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEEV
EEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLREC
NRQEVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVA
DFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLW
EIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNP
SDRPSFAEIHQAFETMFQESS
Ligand information
Ligand IDP3Y
InChIInChI=1S/C22H20N4O2/c1-26(2)22(27)16-8-14(10-23-11-16)15-9-18-19(13-25-21(18)24-12-15)17-6-4-5-7-20(17)28-3/h4-13H,1-3H3,(H,24,25)
InChIKeyGYQRHHQPEMOLKH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccccc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
ACDLabs 10.04O=C(N(C)C)c4cc(c1cc2c(nc1)ncc2c3ccccc3OC)cnc4
OpenEye OEToolkits 1.5.0CN(C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4ccccc4OC
FormulaC22 H20 N4 O2
Name5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE
ChEMBLCHEMBL1235103
DrugBankDB08350
ZINCZINC000016052463
PDB chain2qoh Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qoh Crystal Structure of the T315I Mutant of Abl Kinase
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G249 Y253 V256 A269 V299 T315 M318 G321 N322 L370
Binding residue
(residue number reindexed from 1)		G22 Y26 V29 A42 V69 T85 M88 G91 N92 L140
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.70,IC50=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1) D133 A135 R137 N138 D151 P172
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase 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:2qoh, PDBe:2qoh, PDBj:2qoh
PDBsum2qoh
PubMed17718712
UniProtP00520|ABL1_MOUSE Tyrosine-protein kinase ABL1 (Gene Name=Abl1)

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