Structure of PDB 6bl8 Chain B Binding Site BS01

Receptor Information
>6bl8 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]
DKWEMERTDITMKHKLGYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLK
EAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEV
SAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLS
RLMTGDTFTAHGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYG
MSPYPGIDPSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSF
AEIHQAFETMFQESSISD
Ligand information
Ligand IDPVB
InChIInChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
InChIKeyZKDXRFMOHZVXSG-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC(C)[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(c(c3)Cl)C(=O)O
OpenEye OEToolkits 1.6.1CC(C)C(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(c(c3)Cl)C(=O)O
CACTVS 3.352CC(C)[CH](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c3ncn(C(C)C)c3n1
CACTVS 3.352CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c3ncn(C(C)C)c3n1
ACDLabs 10.04O=C(O)c1ccc(cc1Cl)Nc3nc(nc2c3ncn2C(C)C)NC(C(C)C)CO
FormulaC20 H25 Cl N6 O3
NamePURVALANOL B;
2-CHLORO-4-{[2-{[(1R)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}-9-(1-METHYLETHYL)-9H-PURIN-6-YL]AMINO}BENZOIC ACID
ChEMBLCHEMBL23254
DrugBankDB02733
ZINCZINC000000582590
PDB chain6bl8 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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PDB6bl8 Predicting the Conformational Variability of Abl Tyrosine Kinase using Molecular Dynamics Simulations and Markov State Models.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L248 A269 T315 F317 M318 T319 G321 L370 F382
Binding residue
(residue number reindexed from 1)		L16 A34 T80 F82 M83 T84 G86 L135 F147
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1) D128 A130 R132 N133 D146 P166
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
View graph for
Biological Process
External links
PDB RCSB:6bl8, PDBe:6bl8, PDBj:6bl8
PDBsum6bl8
PubMed29474075
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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