Structure of PDB 1cc1 Chain L Binding Site BS01

Receptor Information
>1cc1 Chain L (length=487) Species: 899 (Desulfomicrobium baculatum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKISIDPLTRVEGHLKIEVEVKDGKVVDAKCSGGMFRGFEQILRGRDPRD
SSQIVQRICGVCPTAHCTASVMAQDDAFGVKVTTNGRITRNLIFGANYLQ
SHILHFYHLAALDYVKGPDVSPFVPRYANADLLTDRIKDGAKADATNTYG
LNQYLKALEIRRICHEMVAMFGGRMPHVQGMVVGGATEIPTADKVAEYAA
RFKEVQKFVIEEYLPLIYTLGSVYTDLFETGIGWKNVIAFGVFPEDDDYK
TFLLKPGVYIDGKDEEFDSKLVKEYVGHSFFDHSAPGGLHYSVGETNPNP
DKPGAYSFVKAPRYKDKPCEVGPLARMWVQNPELSPVGQKLLKELYGIEA
KKFRDLGDKAFSIMGRHVLRAEETWLTAVAVEKWLKQVQPGAETYVKSEI
PDAAEGTGFTEAPRGALLHYLKIKDKKIENYQIVSATLWNANPRDDMGQR
GPIEEALIGVPVPDIKNPVNVGRLVRSYDPCLGCAVH
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 286 [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)		R68 H188
Binding residue
(residue number reindexed from 1)		R57 H177
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E23 C70 C73 H77 R425 T448 C492 C495
Catalytic site (residue number reindexed from 1) E12 C59 C62 H66 R414 T437 C481 C484
Enzyme Commision number 1.12.99.6: hydrogenase (acceptor).
Gene Ontology
Molecular Function
GO:0008901 ferredoxin hydrogenase activity
GO:0016151 nickel cation binding
GO:0016491 oxidoreductase activity
GO:0033748 hydrogenase (acceptor) activity
GO:0046872 metal ion binding
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Cellular Component
External links
PDB RCSB:1cc1, PDBe:1cc1, PDBj:1cc1
PDBsum1cc1
PubMed10378275
UniProtP13065|PHSL_DESBA Periplasmic [NiFeSe] hydrogenase large subunit

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