Structure of PDB 5hu9 Chain A Binding Site BS01

Receptor Information
>5hu9 Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMGSSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLK
EDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLL
DYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGEN
HLVKVADFGLSRLMTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLL
WEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWN
PSDRPSFAEIHQAFETMFQE
Ligand information
Ligand ID66K
InChIInChI=1S/C32H36F3N5O3/c1-22-5-8-26(19-29(22)43-27-9-12-40(13-10-27)31(42)24-4-3-11-36-20-24)37-30(41)23-6-7-25(28(18-23)32(33,34)35)21-39-16-14-38(2)15-17-39/h3-8,11,18-20,27H,9-10,12-17,21H2,1-2H3,(H,37,41)
InChIKeyCBLZTDLZCXMNCE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1ccc(cc1OC2CCN(CC2)C(=O)c3cccnc3)NC(=O)c4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C
ACDLabs 12.01C1CN(C)CCN1Cc2ccc(cc2C(F)(F)F)C(Nc3ccc(C)c(c3)OC4CCN(CC4)C(=O)c5cccnc5)=O
CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(OC4CCN(CC4)C(=O)c5cccnc5)c3
FormulaC32 H36 F3 N5 O3
Name4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]oxy}phenyl)-3-(trifluoromethyl)benzamide
ChEMBLCHEMBL3963223
DrugBank
ZINCZINC000584905160
PDB chain5hu9 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hu9 Discovery and characterization of a novel potent type II native and mutant BCR-ABL inhibitor (CHMFL-074) for Chronic Myeloid Leukemia (CML)
Resolution1.529 Å
Binding residue
(original residue number in PDB)		K271 E286 M290 I313 T315 F317 M318 G321 I360 H361 L370 A380 D381 F382
Binding residue
(residue number reindexed from 1)		K47 E62 M66 I89 T91 F93 M94 G97 I136 H137 L146 A156 D157 F158
Annotation score1
Binding affinityMOAD: Kd=24.2nM
PDBbind-CN: -logKd/Ki=7.62,Kd=24.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1) D139 A141 R143 N144 D157 P173
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:5hu9, PDBe:5hu9, PDBj:5hu9
PDBsum5hu9
PubMed27322145
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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