Structure of PDB 4zog Chain B Binding Site BS01

Receptor Information
>4zog Chain B (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEF
LKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQ
EVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFG
LSRLMTGDTYTAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATY
GMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPS
FAEIHQAFETMFQESSIS
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 chain4zog Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4zog VX-680/MK-0457 binds also to human ABL1 with inactive DFG conformations.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L248 Y253 V256 A269 E316 F317 M318 T319 G321 L370
Binding residue
(residue number reindexed from 1)		L15 Y20 V23 A36 E83 F84 M85 T86 G88 L137
Annotation score1
Binding affinityBindingDB: IC50=420nM,Kd=9.4nM,Ki=42nM
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 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

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Molecular Function
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Biological Process
External links
PDB RCSB:4zog, PDBe:4zog, PDBj:4zog
PDBsum4zog
PubMed
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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