Structure of PDB 4jjg Chain B Binding Site BS02

Receptor Information
>4jjg 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 IDIC9
InChIInChI=1S/C10H15NO2S/c1-9-3-5-10(6-4-9)7-14(12,13)8-11-2/h3-6,11H,7-8H2,1-2H3
InChIKeyXASGHCUSPMUTIK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CNC[S](=O)(=O)Cc1ccc(C)cc1
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)CS(=O)(=O)CNC
ACDLabs 12.01O=S(=O)(Cc1ccc(cc1)C)CNC
FormulaC10 H15 N O2 S
NameN-methyl-1-[(4-methylbenzyl)sulfonyl]methanamine
ChEMBL
DrugBank
ZINCZINC000095921290
PDB chain4jjg 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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PDB4jjg Crystal structures of [fe]-hydrogenase in complex with inhibitory isocyanides: implications for the h2 -activation site.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		T13 K147
Binding residue
(residue number reindexed from 1)		T13 K147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.70,Ki=2nM
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:4jjg, PDBe:4jjg, PDBj:4jjg
PDBsum4jjg
PubMed23873755
UniProtP32440|HMD_METTM 5,10-methenyltetrahydromethanopterin hydrogenase (Gene Name=hmd)

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