Structure of PDB 3ayx Chain D Binding Site BS03

Receptor Information
>3ayx Chain D (length=267) Species: 28885 (Hydrogenovibrio marinus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRTPVIWLHGLECTCCSESFIRSAHPLAKDVVLSMISLDYDDTLMAASGH
AAEAILDEIKEKYKGNYILAVEGNPPLNQDGMSCIIGGRPFSEQLKRMAD
DAKAIISWGSCASWGCVQAAKPNPTQATPVHKFLGGGYDKPIIKVPGCPP
IAEVMTGVITYMLTFDRIPELDRQGRPKMFYSQRIHDKCYRRPHFDAGQF
VEEWDDEGARKGYCLYKVGCKGPTTYNACSTVRWNGGTSFPIQSGHGCIG
CSEDGFWDKGSFYSRDT
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 chain3ayx Chain D Residue 309 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ayx Structural basis for a [4Fe-3S] cluster in the oxygen-tolerant membrane-bound [NiFe]-hydrogenase
Resolution1.18 Å
Binding residue
(original residue number in PDB)		H196 C199 R201 R202 C224 L225 Y226 C230 P233 I252
Binding residue
(residue number reindexed from 1)		H186 C189 R191 R192 C214 L215 Y216 C220 P223 I242
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C23 C26 C121 C158 H196 C199 C224 C230 C239 P251 C258 C261
Catalytic site (residue number reindexed from 1) C13 C16 C111 C148 H186 C189 C214 C220 C229 P241 C248 C251
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:3ayx, PDBe:3ayx, PDBj:3ayx
PDBsum3ayx
PubMed22002607
UniProtF2Z6J5

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