Structure of PDB 5wqk Chain A Binding Site BS01

Receptor Information
>5wqk Chain A (length=293) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLFRALVSAQWVAEALKAPRSSQPLKLLDASWYLPKLGRDARREFEERHI
PGAAFFDIDRSSDHTSPYDHMLPNATHFADYAGSLGVSAATHVVIYDGSD
QGLYSAPRVWWMFRAFGHHSVSLLDGGFRHWLNQNLPISSGKSHSEPAEF
SAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGH
IPGSVNIPFTEFLTNEGLEKSPEEIKRLFKEKKVDLSKPLVATCGSGVTA
SHVVLGAFLSGKSDVPVYDGSWVEWYMRAQPEHIISEGRGKTQ
Ligand information
Ligand ID7NC
InChIInChI=1S/C17H14N2O2S/c1-11-9-16(21)19-17(18-11)22-10-15(20)14-8-4-6-12-5-2-3-7-13(12)14/h2-9H,10H2,1H3,(H,18,19,21)
InChIKeyKKPLVAUVHOSUPR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1=CC(=O)NC(=N1)SCC(=O)c2cccc3ccccc23
OpenEye OEToolkits 2.0.6CC1=CC(=O)NC(=N1)SCC(=O)c2cccc3c2cccc3
FormulaC17 H14 N2 O2 S
Name4-methyl-2-(2-naphthalen-1-yl-2-oxidanylidene-ethyl)sulfanyl-1~{H}-pyrimidin-6-one
ChEMBLCHEMBL5092608
DrugBank
ZINCZINC000009833200
PDB chain5wqk Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5wqk Discovery and Mechanistic Characterization of Selective Inhibitors of H2S-producing Enzyme: 3-Mercaptopyruvate Sulfurtransferase (3MST) Targeting Active-site Cysteine Persulfide
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W36 P39 D73 H74 R188 P196 R197 C248 G249 S250 V252
Binding residue
(residue number reindexed from 1)		W32 P35 D69 H70 R184 P192 R193 C244 G245 S246 V248
Annotation score1
Binding affinityMOAD: Kd=0.5uM
PDBbind-CN: -logKd/Ki=6.30,Kd=0.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) D63 H74 R188 C248 G249 S250 G251 V252 T253 A254 S275
Catalytic site (residue number reindexed from 1) D59 H70 R184 C244 G245 S246 G247 V248 T249 A250 S271
Enzyme Commision number 2.8.1.2: 3-mercaptopyruvate sulfurtransferase.
Gene Ontology
Molecular Function
GO:0004792 thiosulfate sulfurtransferase activity
GO:0016740 transferase activity
GO:0016783 sulfurtransferase activity
GO:0016784 3-mercaptopyruvate sulfurtransferase activity
GO:0042802 identical protein binding
Biological Process
GO:0001822 kidney development
GO:0001889 liver development
GO:0019346 transsulfuration
GO:0021510 spinal cord development
GO:0070814 hydrogen sulfide biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0043005 neuron projection
GO:0045202 synapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5wqk, PDBe:5wqk, PDBj:5wqk
PDBsum5wqk
PubMed28079151
UniProtQ99J99|THTM_MOUSE 3-mercaptopyruvate sulfurtransferase (Gene Name=Mpst)

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