Structure of PDB 3daf Chain A Binding Site BS01

Receptor Information
>3daf Chain A (length=344) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIAILGAGCYRTHAAAGITNFMRACEVAKEVGKPEIALTHSSITYGAEL
LHLVPDVKEVIVSDPCFAEEPGLVVIDEFDPKEVMEAHLSGNPESIMPKI
REVVKAKAKELPKPPKACIHLVHPEDVGLKVTSDDREAVEGADIVITWLP
KGNKQPDIIKKFADAIPEGAIVTHACTIPTTKFAKIFKDLGREDLNITSY
HPGCVPEMKGQVYIAEGYASEEAVNKLYEIGKIARGKAFKMPANLIGPVC
DMCSAVTATVYAGLLAYRDAVTKILGAPADFAQMMADEALTQIHNLMKEK
GIANMEEALDPAALLGTADSMCFGPLAEILPTALKVLEVHKVVE
Ligand information
Ligand IDCMO
InChIInChI=1S/CO/c1-2
InChIKeyUGFAIRIUMAVXCW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[O+]#[C-]
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[C-]#[O+]
FormulaC O
NameCARBON MONOXIDE
ChEMBLCHEMBL1231840
DrugBankDB11588
ZINC
PDB chain3daf Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3daf The crystal structure of [Fe]-hydrogenase reveals the geometry of the active site.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		W148 C176 P202
Binding residue
(residue number reindexed from 1)		W148 C176 P202
Annotation score1
Enzymatic activity
Enzyme Commision number 1.12.98.2: 5,10-methenyltetrahydromethanopterin hydrogenase.
Gene Ontology
Molecular Function
GO:0004735 pyrroline-5-carboxylate reductase activity
GO:0016491 oxidoreductase activity
GO:0047068 N5,N10-methenyltetrahydromethanopterin hydrogenase activity
Biological Process
GO:0006730 one-carbon metabolic process
GO:0015948 methanogenesis
GO:0019386 methanogenesis, from carbon dioxide
GO:0055129 L-proline biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3daf, PDBe:3daf, PDBj:3daf
PDBsum3daf
PubMed18653896
UniProtQ58194|HMD_METJA 5,10-methenyltetrahydromethanopterin hydrogenase (Gene Name=hmd)

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