Structure of PDB 4e93 Chain A Binding Site BS01

Receptor Information
>4e93 Chain A (length=361) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMIPEVQKPLHEQLWYHGAIPRAEVAELLVHSGDFLVRESQQEYVLSVLW
DGLPRHFIIQSLDNLYRLEGEGFPSIPLLIDHLLSTQQPLTKKSGVVLHR
AVPKDKWVLNHEDLVLGEQIGRGNFGEVFSGRLRADNTLVAVKSCRETLP
PDLKAKFLQEARILKQYSHPNIVRLIGVCTQKQPIYIVMELVQGGDFLTF
LRTEGARLRVKTLLQMVGDAAAGMEYLESKCCIHRDLAARNCLVTEKNVL
KISDFGMSREVPVKWTAPEALNYGRYSSESDVWSFGILLWETFSLGASPY
PNLSNQQTREFVEKGGRLPCPELCPDAVFRLMEQCWAYEPGQRPSFSTIY
QELQSIRKRHR
Ligand information
Ligand IDGUI
InChIInChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
InChIKeyQQWUGDVOUVUTOY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1ccccc1Nc2nc(ncc2Cl)Nc3ccc(cc3OC)N5CCC(N4CCN(CC4)C)CC5)C(C)C
OpenEye OEToolkits 1.6.1CC(C)S(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl
CACTVS 3.352COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[S](=O)(=O)C(C)C)n2)N4CCC(CC4)N5CCN(C)CC5
FormulaC30 H40 Cl N7 O3 S
Name5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN-1-YL]PHENYL]-N'-(2-PROPAN-2-YLSULFONYLPHENYL)PYRIMIDINE-2,4-DIAMINE;
4-[1-(4-{[5-CHLORO-4-({2-[(1-METHYLETHYL)SULFONYL]PHENYL}AMINO)PYRIMIDIN-2-YL]AMINO}-3-METHOXYPHENYL)PIPERIDIN-4-YL]-1-METHYLPIPERAZIN-1-IUM
ChEMBLCHEMBL509032
DrugBank
ZINCZINC000055760827
PDB chain4e93 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4e93 Small-Molecule Inhibitors of the c-Fes Protein-Tyrosine Kinase.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		I567 R569 V575 A588 K590 M636 V639 G642 L690
Binding residue
(residue number reindexed from 1)		I120 R122 V128 A141 K143 M189 V192 G195 L243
Annotation score1
Binding affinityMOAD: ic50=45.8nM
PDBbind-CN: -logKd/Ki=6.93,IC50=118nM
Enzymatic activity
Catalytic site (original residue number in PDB) D683 A685 R687 N688 D701
Catalytic site (residue number reindexed from 1) D236 A238 R240 N241 D254
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:4e93, PDBe:4e93, PDBj:4e93
PDBsum4e93
PubMed22520759
UniProtP07332|FES_HUMAN Tyrosine-protein kinase Fes/Fps (Gene Name=FES)

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