Structure of PDB 5mdl Chain S Binding Site BS04

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 IDOXY
InChIInChI=1S/O2/c1-2
InChIKeyMYMOFIZGZYHOMD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		O=O
FormulaO2
NameOXYGEN MOLECULE
ChEMBLCHEMBL1234886
DrugBankDB09140
ZINC
PDB chain5mdl Chain S Residue 1004 [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)		S21 E22 I25
Binding residue
(residue number reindexed from 1)		S17 E18 I21
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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