Structure of PDB 3myr Chain A Binding Site BS01

Receptor Information
>3myr Chain A (length=268) Species: 1049 (Allochromatium vinosum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARRPSVIWLSFQECTGCTESLTRAHAPTLEDLILDFISLDYHHTLQAASG
EAAEAARLQAMDENRGQYLVIVDGSIPGPDANPGFSTVAGHSNYSILMET
VEHAAAVIAVGTCAAFGGLPQARPNPTGAMSVMDLVRDKPVINVPGCPPI
PMVITGVIAHYLVFGRLPELDGYGRPLAFYGQSIHDRCYRRPFYDKGLFA
ESFDDEGAKQGWCLYRLGCKGPTTYNACATMKWNDGTSWPVEAGHPCLGC
SEPQFWDAGGFYEPVSVP
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 chain3myr Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3myr The crystal structure of the [NiFe] hydrogenase from the photosynthetic bacterium Allochromatium vinosum: characterization of the oxidized enzyme (Ni-A state).
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E15 C16 C19 G113 C115 C149 P150
Binding residue
(residue number reindexed from 1)		E13 C14 C17 G111 C113 C147 P148
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C16 C19 C115 C149 H187 C190 C215 C221 C230 P242 C249 C252
Catalytic site (residue number reindexed from 1) C14 C17 C113 C147 H185 C188 C213 C219 C228 P240 C247 C250
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

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:3myr, PDBe:3myr, PDBj:3myr
PDBsum3myr
PubMed20673834
UniProtD3RV29

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