Structure of PDB 5wvd Chain A Binding Site BS01

Receptor Information
>5wvd Chain A (length=241) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGKFEDMYKLTSELLGEGAYAKVQGAVSLQNGKEYAVKIIEKQAGHSRSR
VFREVETLYQCQGNKNILELIEFFEDDTRFYLVFEKLQGGSILAHIQKQK
HFNEREASRVVRDVAAALDFLHTKGIAHRDLKPENILCESPEKVSPVKIC
DFDLGSGYMAPEVVEVFTDQATFYDKRCDLWSLGVVLYIMLSGYPPFKYE
FPDKDWAHISSEAKDLISKLLVRDAKQRLSAAQVLQHPWVQ
Ligand information
Ligand ID7UX
InChIInChI=1S/C16H19N3OS/c1-19-9-7-13(8-10-19)15(20)18-16-17-11-14(21-16)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,17,18,20)
InChIKeyBTZKRRFKIKIADV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCC(CC1)C(=O)Nc2sc(cn2)c3ccccc3
OpenEye OEToolkits 2.0.6CN1CCC(CC1)C(=O)Nc2ncc(s2)c3ccccc3
FormulaC16 H19 N3 O S
Name1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
ChEMBLCHEMBL5181172
DrugBank
ZINC
PDB chain5wvd Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5wvd A novel inhibitor stabilizes the inactive conformation of MAPK-interacting kinase 1.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		E53 L55 L108 K126 L127 Q128 G129 L177 D191 F192
Binding residue
(residue number reindexed from 1)		E13 L15 L68 K86 L87 Q88 G89 L137 D151 F152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.68,IC50=21nM
Enzymatic activity
Catalytic site (original residue number in PDB) D170 K172 N175 D191
Catalytic site (residue number reindexed from 1) D130 K132 N135 D151
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:5wvd, PDBe:5wvd, PDBj:5wvd
PDBsum5wvd
PubMed29497019
UniProtQ9BUB5|MKNK1_HUMAN MAP kinase-interacting serine/threonine-protein kinase 1 (Gene Name=MKNK1)

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