Structure of PDB 3ms9 Chain B Binding Site BS02

Receptor Information
>3ms9 Chain B (length=272) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMDPSSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTL
TMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDY
LRECNRQEVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHL
VKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFG
VLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACW
QWNPSDRPSFAEIHQAFETMFQ
Ligand information
Ligand IDMS9
InChIInChI=1S/C8H8ClNO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3
InChIKeyYPSSCICDVDOEAI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COC(=O)c1ccc(Cl)cc1N
ACDLabs 12.01Clc1cc(c(C(=O)OC)cc1)N
OpenEye OEToolkits 1.7.0COC(=O)c1ccc(cc1N)Cl
FormulaC8 H8 Cl N O2
Namemethyl 2-amino-4-chlorobenzoate
ChEMBLCHEMBL1234477
DrugBank
ZINCZINC000000152841
PDB chain3ms9 Chain B Residue 516 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ms9 Binding or bending: distinction of allosteric Abl kinase agonists from antagonists by an NMR-based conformational assay.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A337 L341 I432 A433 P465
Binding residue
(residue number reindexed from 1)		A111 L115 I206 A207 P239
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1) D137 A139 R141 N142 D155 P176
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3ms9, PDBe:3ms9, PDBj:3ms9
PDBsum3ms9
PubMed20450175
UniProtP00520|ABL1_MOUSE Tyrosine-protein kinase ABL1 (Gene Name=Abl1)

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