Structure of PDB 6cz9 Chain A Binding Site BS01

Receptor Information
>6cz9 Chain A (length=814) Species: 94122 (Shewanella sp. ANA-3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAELPAPLRRTGVGEWLATTCQGCTSWCAKQIYVMDGRALKVRGNPNSGV
HGMSSCPRQHLSLQQVYDPDRLRTPMMRTNPKKGRDQDPKFVPISWDKAL
DMLADKIIALRVANEPHKYALLRGRYSHINDLLYKKMTNLIGSPNNISHS
SVCAEAHKMGPYYLDGNWGYNQYDVKNAKFILSFGADPIASNRQVSFYSQ
TWGDSLDHAKVVVVDPRLSASAAKAHKWIPIEPGQDSVLALAIAHVALVE
GVWHKPFVGDFIEGKNLFKAGKTVSVESFKETHTYGLVEWWNQALKDYTP
EWASKITGIDPKTIIAIAKDMGAAAPAVQVWTSRGAVMQARGTYTSISCH
ALNGLFGGIDSKGGLFPGNKTPLLKEYPEAKAYMDEIAAKGVKKEKIDQR
GRLEFPALAKGKSGGGVITANAANGIRNQDPYEIKVMLAYFNNFNFSNPE
GQRWDEALSKVDFMAHITTNVSEFSWFADVLLPSSHHMFEKWGVLDSIGN
GVAQISIQQPSIKRLWDTRIDESEIPYMLAKKLADKGFDAPWRYINEQIV
DPETGKPAADEAEFAKLMVRYLTAPLWKEDASKYGDKLSSWDEFVQKGVW
NSSPYKLEARWGKFKTETTKFEFYSKTLEKALQSHADKHKVSIDEVMKAC
DYQARGHLAFIPHYEEPYRFGDESEFPLLLVDQKSRLNKEGRTANSPWYY
EFKDVDPGDVANEDVAKFNPIDGKKFGLKDGDEIRITSPVGMLTCKAKLW
EGVRPGTVAKCFGQGHWAYGRYASAKFGVTPRGGSNNDLIADRYDRLSGA
SAFYGHIRVRVEKV
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain6cz9 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cz9 Structural and mechanistic analysis of the arsenate respiratory reductase provides insight into environmental arsenic transformations.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		C61 G63 C64 S66 W67 C68 K70 C96 R98 S236
Binding residue
(residue number reindexed from 1)		C21 G23 C24 S26 W27 C28 K30 C56 R58 S196
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R98 C193 A194 R374
Catalytic site (residue number reindexed from 1) R58 C153 A154 R334
Enzyme Commision number 1.20.99.1: arsenate reductase (donor).
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0043546 molybdopterin cofactor binding
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Cellular Component
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6cz9, PDBe:6cz9, PDBj:6cz9
PDBsum6cz9
PubMed30104376
UniProtQ7WTU0|ARRA_SHESA Arsenate respiratory reductase molybdopterin-containing subunit ArrA (Gene Name=arrA)

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