Structure of PDB 5mdj Chain L Binding Site BS01

Receptor Information
>5mdj Chain L (length=598) Species: 381666 (Cupriavidus necator H16) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AYATQGFNLDDRGRRIVVDPVTRIEGHMRCEVNVDANNVIRNAVSTGTMW
RGLEVILKGRDPRDAWAFVERICGVCTGCHALASVRAVENALDIRIPKNA
HLIREIMAKTLQVHDHAVHFYHLHALDWVDVMSALKADPKRTSELQQLVS
PAHPLSSAGYFRDIQNRLKRFVESGQLGPFMNGYWGSKAYVLPPEANLMA
VTHYLEALDLQKEWVKIHTIFGGKNPHPNYLVGGVPCAINLDAASAPVNM
ERLSFVKARIDEIIEFNKNVYVPDVLAIGTLYKQAGWLYGGGLAATNVLD
YGEYPNVAYNKSTDQLPGGAILNGNWDEVFPVDPRDSQQVQEFVSHSWYK
YADESVGLHPWDGVTEPNYVLGANTKGTRTRIEQIDESAKYSWIKSPRWR
GHAMEVGPLSRYILAYAHARSGNKYAERPKEQLEYSAQMINSAIPKALGL
PETQYTLKQLLPSTIGRTLARALESQYCGEMMHSDWHDLVANIRAGDTAT
ANVDKWDPATWPLQAKGVGTVAAPRGALGHWIRIKDGRIENYQCVVPTTW
NGSPRDYKGQIGAFEASLMNTPMVNPEQPVEILRTLHSFDPCLACSTH
Ligand information
Ligand IDNFV
InChIInChI=1S/2CN.CO.Fe.Ni.O/c3*1-2;;;
InChIKeyMPQMGFDSXFFIQL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(#N)[Fe](C#N)(C#O)O[Ni]
CACTVS 3.370[Ni]O[Fe](|[C-]#[O+])(C#N)C#N
FormulaC3 Fe N2 Ni O2
NameNI-FE OXIDIZED ACTIVE CENTER
ChEMBL
DrugBank
ZINC
PDB chain5mdj Chain L Residue 701 [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)		C75 C78 C81 H82 A528 P529 R530 L533 V551 P552 T553 C597 C600
Binding residue
(residue number reindexed from 1)		C73 C76 C79 H80 A523 P524 R525 L528 V546 P547 T548 C592 C595
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E27 C75 C78 H82 R530 T553 C597 C600
Catalytic site (residue number reindexed from 1) E25 C73 C76 H80 R525 T548 C592 C595
Enzyme Commision number 1.12.99.6: hydrogenase (acceptor).
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008901 ferredoxin hydrogenase activity
GO:0016151 nickel cation binding
GO:0016491 oxidoreductase activity
GO:0033748 hydrogenase (acceptor) activity
GO:0046872 metal ion binding
Cellular Component
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5mdj, PDBe:5mdj, PDBj:5mdj
PDBsum5mdj
PubMed29463722
UniProtP31891|MBHL_CUPNH Uptake hydrogenase large subunit (Gene Name=hoxG)

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