Structure of PDB 4jjf Chain B Binding Site BS02

Receptor Information
>4jjf Chain B (length=344) Species: 79929 (Methanothermobacter marburgensis str. Marburg) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLAILGAGCYRTHAASGITNFSRACEVAEMVGKPEIAMTHSTITMGAEL
KELAGVDEVVVADPVFDNQFTVIDDFAYEDVIEAHKEDPEKIMPQIREKV
NEVAKELPKPPEGAIHFTHPEDLGFEITTDDREAVADADFIMTWFPKGDM
QPDIINKFIDDIKPGAIVTHACTIPTTKFYKIFEQKHGDLVTKPETLNVT
SYHPGAVPEMKGQVYIAEGYASEDAIETLFELGQKARGNAYRLPAELLGP
VCDMCSALTAITYAGILSYRDSVTQVLGAPASFAQMMAKESLEQITALME
KVGIDKMEENLDPGALLGTADSMNFGASAEILPTVFEILEKRKK
Ligand information
Ligand IDN2I
InChIInChI=1S/C11H9N/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H2
InChIKeyFGRABSHVUNBHIE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.6		C=Nc1ccc2ccccc2c1
ACDLabs 12.01N(=C)\c2ccc1c(cccc1)c2
FormulaC11 H9 N
NameN-(naphthalen-2-yl)methanimine
ChEMBL
DrugBank
ZINCZINC000095920624
PDB chain4jjf Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jjf Crystal structures of [fe]-hydrogenase in complex with inhibitory isocyanides: implications for the h2 -activation site.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		C172 C252
Binding residue
(residue number reindexed from 1)		C172 C252
Annotation score1
Binding affinityMOAD: Ki=10nM
PDBbind-CN: -logKd/Ki=8.00,Ki=10nM
Enzymatic activity
Enzyme Commision number 1.12.98.2: 5,10-methenyltetrahydromethanopterin hydrogenase.
Gene Ontology
Molecular Function
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4jjf, PDBe:4jjf, PDBj:4jjf
PDBsum4jjf
PubMed23873755
UniProtP32440|HMD_METTM 5,10-methenyltetrahydromethanopterin hydrogenase (Gene Name=hmd)

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