Structure of PDB 3mss Chain D Binding Site BS02

Receptor Information
>3mss Chain D (length=264) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDPSYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLVEEF
LKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQ
EVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFG
LSRLMGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIAT
YGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRP
SFAEIHQAFETMFQ
Ligand information
Ligand IDMS7
InChIInChI=1S/C17H20N2O2/c1-19-17(20)16(18)11-13-7-9-15(10-8-13)21-12-14-5-3-2-4-6-14/h2-10,16H,11-12,18H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyZMTWQALRHGTUHL-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CNC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1
ACDLabs 12.01O=C(NC)C(N)Cc2ccc(OCc1ccccc1)cc2
OpenEye OEToolkits 1.7.0CNC(=O)C(Cc1ccc(cc1)OCc2ccccc2)N
CACTVS 3.370CNC(=O)[CH](N)Cc1ccc(OCc2ccccc2)cc1
OpenEye OEToolkits 1.7.0CNC(=O)[C@H](Cc1ccc(cc1)OCc2ccccc2)N
FormulaC17 H20 N2 O2
NameO-benzyl-N-methyl-L-tyrosinamide
ChEMBL
DrugBank
ZINCZINC000034307122
PDB chain3mss Chain D Residue 516 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mss Binding or bending: distinction of allosteric Abl kinase agonists from antagonists by an NMR-based conformational assay.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L341 A433 P465 V468
Binding residue
(residue number reindexed from 1)		L108 A199 P231 V234
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1) D130 A132 R134 N135 D148 P168
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:3mss, PDBe:3mss, PDBj:3mss
PDBsum3mss
PubMed20450175
UniProtP00520|ABL1_MOUSE Tyrosine-protein kinase ABL1 (Gene Name=Abl1)

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