Structure of PDB 2hiw Chain A Binding Site BS01

Receptor Information
>2hiw Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMDPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKE
DTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLD
YLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENH
LVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAF
GVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRAC
WQWNPSDRPSFAEIHQAFETMFQE
Ligand information
Ligand ID7MP
InChIInChI=1S/C22H17F3N6O2/c1-12-6-7-16(28-19(32)13-4-3-5-15(8-13)22(23,24)25)9-17(12)31-11-14-10-27-20(26)29-18(14)30(2)21(31)33/h3-11,26H,1-2H3,(H,28,32)/p+1
InChIKeySQOIIWIQKKMCCG-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1N2C=C3C=NC(=NC3=[N+](C2=O)C)N)NC(=O)c4cccc(c4)C(F)(F)F
ACDLabs 10.04FC(F)(F)c1cccc(c1)C(=O)Nc4cc(N3C(=O)[N+](=C2N=C(N=CC2=C3)N)C)c(cc4)C
CACTVS 3.341Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1N3C=C4C=NC(=NC4=[N+](C)C3=O)N
FormulaC22 H18 F3 N6 O2
Name7-AMINO-1-METHYL-3-(2-METHYL-5-{[3-(TRIFLUOROMETHYL)BENZOYL]AMINO}PHENYL)-2-OXO-2,3-DIHYDROPYRIMIDO[4,5-D]PYRIMIDIN-1-IUM
ChEMBL
DrugBank
ZINCZINC000016052128
PDB chain2hiw Chain A Residue 531 [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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PDB2hiw A general strategy for creating
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L266 Y271 V274 A287 K289 E304 M308 V317 I331 T333 M336 H379 L388 A398 D399 F400
Binding residue
(residue number reindexed from 1)		L23 Y28 V31 A44 K46 E61 M65 V74 I88 T90 M93 H136 L145 A155 D156 F157
Annotation score1
Binding affinityMOAD: ic50=8nM
PDBbind-CN: -logKd/Ki=8.10,IC50=8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D381 A383 R385 N386 D399 P420
Catalytic site (residue number reindexed from 1) D138 A140 R142 N143 D156 P177
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:2hiw, PDBe:2hiw, PDBj:2hiw
PDBsum2hiw
PubMed16873026
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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