Structure of PDB 1cc1 Chain L Binding Site BS04

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 IDFCO
InChIInChI=1S/2CN.CO.Fe/c3*1-2;
InChIKeyVBQUCMTXYFMTTE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(#N)[Fe](=C=O)C#N
ACDLabs 10.04N#C\[Fe](C#N)=C=O
CACTVS 3.341O=C=[Fe](C#N)C#N
FormulaC3 Fe N2 O
NameCARBONMONOXIDE-(DICYANO) IRON
ChEMBL
DrugBank
ZINC
PDB chain1cc1 Chain L Residue 499 [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)		C73 H77 A423 P424 R425 L428 A447 T448 U492 C495
Binding residue
(residue number reindexed from 1)		C62 H66 A412 P413 R414 L417 A436 T437 U481 C484
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

View graph for
Molecular Function
View graph for
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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