Structure of PDB 2xyn Chain B Binding Site BS02

Receptor Information
>2xyn Chain B (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWEMERTDITMKHKLGGGQYGEVYVGVWKKYSLTVAVKTLDTMEVEEFLK
EAAVMKEIKHPNLVQLLGVCTLEPPFYIVTEYMPYGNLLDYLRECNREEV
TAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHVVKVADFGLS
RLMTGDTYTAHAGAKFPIKWTAPESLAYNTFSIKSDVWAFGVLLWEIATY
GMSPYPGIDLSQVYDLLEKGYRMEQPEGCPPKVYELMRACWKWSPADRPS
FAETHQAFETMFHD
Ligand information
Ligand IDVX6
InChIInChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
InChIKeyGCIKSSRWRFVXBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(Nc4ccc(Sc2nc(N1CCN(C)CC1)cc(n2)Nc3cc(nn3)C)cc4)C5CC5
CACTVS 3.341CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2
OpenEye OEToolkits 1.5.0Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C
FormulaC23 H28 N8 O S
NameCYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE
ChEMBLCHEMBL572878
DrugBank
ZINCZINC000003820040
PDB chain2xyn Chain B Residue 548 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xyn Crystal Structures of Abl-Related Gene (Abl2) in Complex with Imatinib, Tozasertib (Vx-680), and a Type I Inhibitor of the Triazole Carbothioamide Class.
Resolution2.81 Å
Binding residue
(original residue number in PDB)		T352 L353 P355 F357
Binding residue
(residue number reindexed from 1)		T71 L72 P74 F76
Annotation score1
Binding affinityBindingDB: Kd=4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D409 A411 R413 N414 D427 P448
Catalytic site (residue number reindexed from 1) D128 A130 R132 N133 D146 P167
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
View graph for
Biological Process
External links
PDB RCSB:2xyn, PDBe:2xyn, PDBj:2xyn
PDBsum2xyn
PubMed21417343
UniProtP42684|ABL2_HUMAN Tyrosine-protein kinase ABL2 (Gene Name=ABL2)

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