Structure of PDB 3myr Chain A Binding Site BS03

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 IDF3S
InChIInChI=1S/3Fe.4S
InChIKeyFCXHZBQOKRZXKS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385S1[Fe]S[Fe]2S[Fe]1S2
OpenEye OEToolkits 2.0.7S1[Fe]2S[Fe]3[S]2[Fe]1S3
FormulaFe3 S4
NameFE3-S4 CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain3myr Chain A Residue 2003 [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)		N228 C230 W235 W241 P242 C249 L250 C252
Binding residue
(residue number reindexed from 1)		N226 C228 W233 W239 P240 C247 L248 C250
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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