Structure of PDB 5mdl Chain L Binding Site BS03

Receptor Information
>5mdl Chain L (length=600) 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
VTHYLEALDLQKEWVKIHTIFGGKNPHPNYLVGGVPCAINLDGGAASAPV
NMERLSFVKARIDEIIEFNKNVYVPDVLAIGTLYKQAGWLYGGGLAATNV
LDYGEYPNVAYNKSTDQLPGGAILNGNWDEVFPVDPRDSQQVQEFVSHSW
YKYADESVGLHPWDGVTEPNYVLGANTKGTRTRIEQIDESAKYSWIKSPR
WRGHAMEVGPLSRYILAYAHARSGNKYAERPKEQLEYSAQMINSAIPKAL
GLPETQYTLKQLLPSTIGRTLARALESQYCGEMMHSDWHDLVANIRAGDT
ATANVDKWDPATWPLQAKGVGTVAAPRGALGHWIRIKDGRIENYQCVVPT
TWNGSPRDYKGQIGAFEASLMNTPMVNPEQPVEILRTLHSFDPCLACSTH
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 L Residue 704 [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)		V46 S47 E570
Binding residue
(residue number reindexed from 1)		V44 S45 E567
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 R527 T550 C594 C597
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

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Molecular Function
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Cellular Component
External links
PDB RCSB:5mdl, PDBe:5mdl, PDBj:5mdl
PDBsum5mdl
PubMed29463722
UniProtP31891|MBHL_CUPNH Uptake hydrogenase large subunit (Gene Name=hoxG)

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