Structure of PDB 1cc1 Chain S Binding Site BS02

Receptor Information
>1cc1 Chain S (length=275) Species: 899 (Desulfomicrobium baculatum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKAPVIWVQGQGCTGCSVSLLNAVHPRIKEILLDVISLEFHPTVMASEGE
MALAHMYEIAEKFNGNFFLLVEGAIPTAKEGRYCIVGEAKAHHHEVTMME
LIRDLAPKSLATVAVGTCSAYGGIPAAEGNVTGSKSVRDFFADEKIEKLL
VNVPGCPPHPDWMVGTLVAAWSHVLNPTEHPLPELDDDGRPLLFFGDNIH
ENCPYLDKYDNSEFAETFTKPGCKAELGCKGPSTYADCAKRRWNNGINWC
VENAVCIGCVEPDFPDGKSPFYVAE
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 chain1cc1 Chain S Residue 285 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1cc1 The crystal structure of a reduced [NiFeSe] hydrogenase provides an image of the activated catalytic center
Resolution2.15 Å
Binding residue
(original residue number in PDB)		C246 W251 C258 C264 I265 C267 V268
Binding residue
(residue number reindexed from 1)		C238 W243 C250 C256 I257 C259 V260
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C18 C21 C126 C164 H208 C211 C231 C237 C246 C258 C264 C267
Catalytic site (residue number reindexed from 1) C13 C16 C118 C156 H200 C203 C223 C229 C238 C250 C256 C259
Enzyme Commision number 1.12.99.6: hydrogenase (acceptor).
Gene Ontology
Molecular Function
GO:0008901 ferredoxin hydrogenase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0033748 hydrogenase (acceptor) activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0009061 anaerobic respiration
Cellular Component
GO:0009375 ferredoxin hydrogenase complex
GO:0016020 membrane
GO:0042597 periplasmic space
GO:0044569 [Ni-Fe] hydrogenase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1cc1, PDBe:1cc1, PDBj:1cc1
PDBsum1cc1
PubMed10378275
UniProtP13063|PHSS_DESBA Periplasmic [NiFeSe] hydrogenase small subunit

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