Structure of PDB 3hyv Chain E Binding Site BS02

Receptor Information
>3hyv Chain E (length=429) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKHVVVIGGGVGGIATAYNLRNLMPDLKITLISDRPYFGFTPAFPHLAMG
WRKFEDISVPLAPLLPKFNIEFINEKAESIDPDANTVTTQSGKKIEYDYL
VIATGPKLVFGAEGQEENSTSICTAEHALETQKKLQELYANPGPVVIGAI
PGVSCFGPAYEFALMLHYELKKRGIRYKVPMTFITSEPYLGHFGVGGIGA
SKRLVEDLFAERNIDWIANVAVKAIEPDKVIYEDLNGNTHEVPAKFTMFM
PSFQGPEVVASAGDKVANPANKMVIVNRCFQNPTYKNIFGVGVVTAIPPI
EKTPIPTGVPKTGMMIEQMAMAVAHNIVNDIRNNPDKYAPRLSAICIADF
GEDAGFFFADPVIPPRERVITKMGKWAHYFKTAFEKYFLWKVRNGNIAPS
FEEKVLEIFLKVHPIELCKDCEGAPGSRC
Ligand information
Ligand IDPS9
InChIInChI=1S/S8/c1-2-4-6-8-7-5-3-1
InChIKeyJLQNHALFVCURHW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		S1SSSSSSS1
FormulaS8
Nameoctathiocane
ChEMBLCHEMBL1235452
DrugBankDB09353
ZINC
PDB chain3hyv Chain E Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hyv The structure of Aquifex aeolicus sulfide:quinone oxidoreductase, a basis to understand sulfide detoxification and respiration
Resolution2.3 Å
Binding residue
(original residue number in PDB)		C156 G158 P159
Binding residue
(residue number reindexed from 1)		C155 G157 P158
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C124 C156 H193 C347 D350 K382
Catalytic site (residue number reindexed from 1) C123 C155 H192 C346 D349 K381
Enzyme Commision number 1.8.5.4: bacterial sulfide:quinone reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0048038 quinone binding
GO:0070224 sulfide:quinone oxidoreductase activity
Biological Process
GO:0019646 aerobic electron transport chain
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3hyv, PDBe:3hyv, PDBj:3hyv
PDBsum3hyv
PubMed19487671
UniProtO67931|SQRD_AQUAE Sulfide-quinone reductase (Gene Name=sqr)

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