Structure of PDB 3pze Chain A Binding Site BS01

Receptor Information
>3pze Chain A (length=347) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKK
LSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYI
VMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSN
IVVKSDCTLKILDFGLSFMMTVTRYYRAPEVILGMGYKENVDLWSVGCIM
GEMVCHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVENRPK
YAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKRISVDEA
LQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYKEVMD
Ligand information
Ligand IDCFK
InChIInChI=1S/C12H11N3O2S/c13-11(16)10-8(15-12(14)17)6-9(18-10)7-4-2-1-3-5-7/h1-6H,(H2,13,16)(H3,14,15,17)
InChIKeyHKWYRLYHYBFHLL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2cc(c(s2)C(=O)N)NC(=O)N
CACTVS 3.370NC(=O)Nc1cc(sc1C(N)=O)c2ccccc2
ACDLabs 12.01O=C(c1sc(cc1NC(=O)N)c2ccccc2)N
FormulaC12 H11 N3 O2 S
Name3-(carbamoylamino)-5-phenylthiophene-2-carboxamide
ChEMBLCHEMBL1831214
DrugBank
ZINC
PDB chain3pze Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pze Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(piperidin-3-yl)-3-ureidothiophene-2-carboxamide (AZD7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I32 G33 S34 V40 A53 L110 M111 A113 L168
Binding residue
(residue number reindexed from 1)		I26 G27 S28 V34 A47 L104 M105 A107 L162
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D169 T188
Catalytic site (residue number reindexed from 1) D145 K147 N150 D163 T173
Enzyme Commision number 2.7.11.24: mitogen-activated protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004707 MAP 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:3pze, PDBe:3pze, PDBj:3pze
PDBsum3pze
PubMed22551018
UniProtP45983|MK08_HUMAN Mitogen-activated protein kinase 8 (Gene Name=MAPK8)

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