Structure of PDB 5jt1 Chain B Binding Site BS03

Receptor Information
>5jt1 Chain B (length=483) Species: 882 (Nitratidesulfovibrio vulgaris str. Hildenborough) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATGRTTIAIDPVTRIEGHLKAEVVVENGKVVDARLSGGMYRGFETILRGR
DPRDASQIVQRICGVCPTAHSTASVLALDEAFGAKVPNNGRITRNLIFGA
NYLQSHILHFYHLSAQDFVQGPDTAPFVPRFPKSDLRLSKELNKAGVDQY
IEALEVRRICHEMVALFGGRMPHVQGQVVGGATEIPTKEKLVEYAARFKK
VRDFVEQKYVPVVYTIGSKYKDMFKVGQGFKAALCVGAFPLDNSGKKHLF
MPGVYAKGKDMPFDPSKIKEYVKYSWFAEETTGLNYKEGKTIPAPDKAGA
YSFVKAPRYDGLSLEVGPLARMWVNNPELSPVGKKLLKDLFGISAKKFRD
LGEEAAFSLMGRHVARAEETYYMLGAIEGWLKEIKAGEDTVVMPAVPASA
EGTGFTEAPRGSLLHYVKVKDSKIDNYQIVSASLWNCNPRDDMGQRGAVE
EALIGIPVDDIQNPVNVARLIRAFDPCLGCAVH
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 chain5jt1 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5jt1 The direct role of selenocysteine in [NiFeSe] hydrogenase maturation and catalysis.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		C78 A420 P421 R422 S445 C492
Binding residue
(residue number reindexed from 1)		C66 A408 P409 R410 S433 C480
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E28 C75 C78 H82 R422 S445 C489 C492
Catalytic site (residue number reindexed from 1) E16 C63 C66 H70 R410 S433 C477 C480
Enzyme Commision number 1.12.7.2: ferredoxin hydrogenase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008901 ferredoxin hydrogenase activity
GO:0016151 nickel cation binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:5jt1, PDBe:5jt1, PDBj:5jt1
PDBsum5jt1
PubMed28319099
UniProtQ72AS3

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