Structure of PDB 2xyn Chain B Binding Site BS01

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 547 [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)		L294 Y299 M336 E362 Y363 M364 P365 G367 L416 D427
Binding residue
(residue number reindexed from 1)		L15 Y20 M55 E81 Y82 M83 P84 G86 L135 D146
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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