Structure of PDB 8ajj Chain A Binding Site BS01

Receptor Information
>8ajj Chain A (length=442) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYDLIVIGFGKAGKTLAKYAASTGQHVAVIEQSPKMYGGTCINIGCIPSK
TLVHDGLEGKSFEASYNRKNDVVNALNNKNYHLLADDNNIDVLDFKAQFK
SNTEVNLLDQHDDIVDSITAPHIIINTGATSVIPNIKGLDQAKHVFDSTG
LLNISYQPKHLVIVGGGYIALEFASMFANLGSKVTVLERGESFMPREDQD
VVAYGITDLENKGIALHTNVETTELSSDNHHTTVHTNVDNFEADAVLLAI
GRKPNTDLALENTDIELGDRGEIKVNAHLQTTVPHIYAAGDVKGGLQFTY
ISLDDYRIIKSALYGNQSRTTDNRGSVPYTVFIDPPLSRVGLTSKEAAAQ
HYDYTEHQLLVSAIPRHKINNDPRGLFKVVINNENNMILGATLYGKQSEE
LINIIKLAIDQNIPYTVLRDNIYTHPTMAESFNDLFNFHHHH
Ligand information
Ligand IDHIS
InChIInChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1
InChIKeyHNDVDQJCIGZPNO-YFKPBYRVSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c([nH+]c[nH]1)CC(C(=O)O)N
CACTVS 3.341N[CH](Cc1c[nH]c[nH+]1)C(O)=O
CACTVS 3.341N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O
ACDLabs 10.04O=C(O)C(N)Cc1cnc[nH+]1
OpenEye OEToolkits 1.5.0c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N
FormulaC6 H10 N3 O2
NameHISTIDINE
ChEMBL
DrugBank
ZINC
PDB chain8ajj Chain A Residue 501 [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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PDB8ajj MerA functions as a hypothiocyanous acid reductase and defense mechanism in Staphylococcus aureus.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D355 Y356 H443 H444
Binding residue
(residue number reindexed from 1)		D353 Y354 H441 H442
Annotation score1
Enzymatic activity
Enzyme Commision number 1.-.-.-
1.16.1.1: mercury(II) reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016668 oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
Biological Process
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8ajj, PDBe:8ajj, PDBj:8ajj
PDBsum8ajj
PubMed36779383
UniProtQ2G0I4

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