Structure of PDB 5mdl Chain S Binding Site BS03

Receptor Information
>5mdl Chain S (length=269) 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
DGFWDKGSFYDRLTGISQF
Ligand information
Ligand IDF4S
InChIInChI=1S/4Fe.3S
InChIKeyQQACTBFBZNWJMV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2[S]12[Fe][S]3[Fe]1[S]([Fe]2)[Fe]3
CACTVS 3.370[Fe]|1|2|S3[Fe]S|1[Fe]S|2[Fe]3
FormulaFe4 S3
NameFE4-S3 CLUSTER;
T-CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain5mdl 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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PDB5mdl Tracking the route of molecular oxygen in O2-tolerant membrane-bound [NiFe] hydrogenase.
Resolution1.41 Å
Binding residue
(original residue number in PDB)		C17 T18 C19 C20 E76 C115 C120 C149
Binding residue
(residue number reindexed from 1)		C13 T14 C15 C16 E72 C111 C116 C145
Annotation score1
Enzymatic activity
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:5mdl, PDBe:5mdl, PDBj:5mdl
PDBsum5mdl
PubMed29463722
UniProtP31892|MBHS_CUPNH Uptake hydrogenase small subunit (Gene Name=hoxK)

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