Structure of PDB 4yc8 Chain A Binding Site BS01

Receptor Information
>4yc8 Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKWEMERTDITMKHKLEVYEGVWKKYSLTVAVKTLMEVEEFLKEAAVMKE
IKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLY
MATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDT
YTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPG
IDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQA
FETMFQESS
Ligand information
Ligand ID4B7
InChIInChI=1S/C27H29N7O3S/c1-19-29-24(17-25(30-19)34-13-11-33(12-14-34)15-16-35)32-27-28-18-23(38-27)26(36)31-20-7-9-22(10-8-20)37-21-5-3-2-4-6-21/h2-10,17-18,35H,11-16H2,1H3,(H,31,36)(H,28,29,30,32)
InChIKeyQUFCHHSHOLSVOT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nc(Nc2sc(cn2)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc(n1)N5CCN(CCO)CC5
OpenEye OEToolkits 1.9.2Cc1nc(cc(n1)N2CCN(CC2)CCO)Nc3ncc(s3)C(=O)Nc4ccc(cc4)Oc5ccccc5
ACDLabs 12.01O=C(c1sc(nc1)Nc3nc(nc(N2CCN(CCO)CC2)c3)C)Nc5ccc(Oc4ccccc4)cc5
FormulaC27 H29 N7 O3 S
Name2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
ChEMBL
DrugBank
ZINCZINC000584904646
PDB chain4yc8 Chain A 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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PDB4yc8 Conformation-Selective Analogues of Dasatinib Reveal Insight into Kinase Inhibitor Binding and Selectivity.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L248 A269 K271 F283 A287 M290 I313 T315 M318 T319 Y320 G321 L370 F382
Binding residue
(residue number reindexed from 1)		L16 A31 K33 F41 A45 M48 I71 T73 M76 T77 Y78 G79 L128 F140
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.85,Kd=14nM
Enzymatic activity
Catalytic site (original residue number in PDB) D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1) D121 A123 R125 N126 D139 P160
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:4yc8, PDBe:4yc8, PDBj:4yc8
PDBsum4yc8
PubMed26895387
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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