Structure of PDB 6szd Chain TTT Binding Site BS03

Receptor Information
>6szd Chain TTT (length=268) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQRPPVIWIGAQECTGCTESLLRATHPTVENLVLETISLEYHEVLSAAFG
HQVEENKHNALEKYKGQYVLVVDGSIPLKDNGIYCMVAGEPIVDHIRKAA
EGAAAIIAIGSCSAWGGVAAAGVNPTGAVSLQEVLPGKTVINIPGCPPNP
HNFLATVAHIITYGKPPKLDDKNRPTFAYGRLIHEHCERRPHFDAGRFAK
EFGDEGHREGWCLYHLGCKGPETYGNCSTLQFCDVGGVWPVAIGHPCYGC
NEEGIGFHKGIHQLANVE
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 chain6szd Chain TTT Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6szd Hydrogen activation by NiFe-hydrogenases - consolidating the role of the pendant arginine.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		E18 C19 G21 C22 G115 C117 C151 P152
Binding residue
(residue number reindexed from 1)		E13 C14 G16 C17 G110 C112 C146 P147
Annotation score1
Enzymatic activity
Enzyme Commision number 1.12.99.6: hydrogenase (acceptor).
Gene Ontology
Molecular Function
GO:0008901 ferredoxin hydrogenase activity
GO:0051536 iron-sulfur cluster binding
Cellular Component
GO:0009375 ferredoxin hydrogenase complex

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Molecular Function
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Cellular Component
External links
PDB RCSB:6szd, PDBe:6szd, PDBj:6szd
PDBsum6szd
PubMed
UniProtP69741|MBHT_ECOLI Hydrogenase-2 small chain (Gene Name=hybO)

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