Structure of PDB 5mdj Chain S Binding Site BS01

Receptor Information
>5mdj Chain S (length=261) Species: 381666 (Cupriavidus necator H16) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTPVLWLHGLECTCCSESFIRSAHPLMISLDYDDTLMAAAGHQAEAILEE
IMTKYKGNYILAVEGNPPLNQDGMSCIIGGRPFIEQLKYVAKDAKAIISW
GSCASWGCVQAAKPNPTQATPVHKVITDKPIIKVPGCPPIAEVMTGVITY
MLTFDRIPELDRQGRPKMFYSQRIHDKCYRRPHFDAGQFVEEWDDESARK
GFCLYKMGCKGPTTYNACSTTRWNEGTSFPIQSGHGCIGCSEDGFWDKGS
FYDRLTGISQF
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 chain5mdj Chain S Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mdj Tracking the route of molecular oxygen in O2-tolerant membrane-bound [NiFe] hydrogenase.
Resolution1.48 Å
Binding residue
(original residue number in PDB)		H187 C190 R192 R193 C215 L216 Y217 C221 P224 I243
Binding residue
(residue number reindexed from 1)		H175 C178 R180 R181 C203 L204 Y205 C209 P212 I231
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:5mdj, PDBe:5mdj, PDBj:5mdj
PDBsum5mdj
PubMed29463722
UniProtP31892|MBHS_CUPNH Uptake hydrogenase small subunit (Gene Name=hoxK)

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