Structure of PDB 4iud Chain S Binding Site BS03

Receptor Information
>4iud Chain S (length=265) Species: 381666 (Cupriavidus necator H16) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRTPVLWLHGLECTCCSESFIRSAHPLAKDVVLSMISLDYDDTLMAAAGH
QAEAILEEIMTKYKGNYILAVEGNPPLNQDGMSCIIGGRPFIEQLKYVAK
DAKAIISWGSCASWGCVQAAKPNPTQATPVHKVITDKPIIKVPGCPPIAE
VMTGVITYMLTFDRIPELDRQGRPKMFYSQRIHDKCYRRPHFDAGQFVEE
WDDESARKGFCLYKMGCKGPTTYNACSTTRWNEGTSFPIQSGHGCIGCSE
DGFWDKGSFYDRLTG
Ligand information
Ligand IDS3F
InChIInChI=1S/4Fe.H2O.3S/h;;;;1H2;;;/q;;;+1;;;;/p-1
InChIKeyROWMPBKAWWBNCP-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6[O][Fe]1[S]([Fe]2[S]1[Fe]S2)[Fe]
CACTVS 3.370O|[Fe]|1S|2[Fe]S[Fe]|2S|1[Fe]
FormulaFe4 O S3
Nameoxidized [Fe4-S3] cluster
ChEMBL
DrugBank
ZINC
PDB chain4iud Chain S Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4iud Reversible [4Fe-3S] cluster morphing in an O2-tolerant [NiFe] hydrogenase.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		C17 C19 C20 C115 C120 C149
Binding residue
(residue number reindexed from 1)		C13 C15 C16 C111 C116 C145
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C149 P242 C249 C252
Catalytic site (residue number reindexed from 1) C145 P238 C245 C248
Enzyme Commision number 1.12.99.6: hydrogenase (acceptor).
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008901 ferredoxin hydrogenase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0033748 hydrogenase (acceptor) activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051538 3 iron, 4 sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0009061 anaerobic respiration
Cellular Component
GO:0005886 plasma membrane
GO:0009375 ferredoxin hydrogenase complex
GO:0016020 membrane
GO:0044569 [Ni-Fe] hydrogenase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4iud, PDBe:4iud, PDBj:4iud
PDBsum4iud
PubMed24705592
UniProtP31892|MBHS_CUPNH Uptake hydrogenase small subunit (Gene Name=hoxK)

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