Structure of PDB 3wv9 Chain C Binding Site BS02

Receptor Information
>3wv9 Chain C (length=205) Species: 79929 (Methanothermobacter marburgensis str. Marburg) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EGKKVPHGEVTLVGAGRLGFRTALNLMQIHRGGPERIKVIDGQKVSADDL
IFRLMGAKIGEYKVKFIESLACDGFSRTVQGIPEYITGDNLRLIGGDVVC
VEIAGGDTLPITTEIIRYAQERGAATISTMGVFGIGEEDVSVVDIDEADP
ENPIAAYLQAEGIHEHVLVGTGKLIRDWEPVTPHVLDRVSEVMTAEILKL
LRGAQ
Ligand information
Ligand IDFEG
InChIInChI=1S/C19H23N6O11P/c1-6-8(3-10(26)27)22-16(30)7(2)14(6)36-37(32,33)34-4-9-12(28)13(29)18(35-9)25-5-21-11-15(25)23-19(20)24-17(11)31/h5,9,12-13,18,28-29H,3-4H2,1-2H3,(H,22,30)(H,26,27)(H,32,33)(H3,20,23,24,31)/t9-,12-,13-,18-/m1/s1
InChIKeyGTHOTKPHMGEHFD-ACDAHVMNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(nc(c(c1O[P@@](=O)(O)OCC2[C@H]([C@H](C(O2)n3cnc4c3N=C(NC4=O)N)O)O)C)O)CC(=O)O
ACDLabs 10.04O=C(O)Cc4nc(O)c(c(OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O)c4C)C
CACTVS 3.341Cc1c(O)nc(CC(O)=O)c(C)c1O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N
CACTVS 3.341Cc1c(O)nc(CC(O)=O)c(C)c1O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N
OpenEye OEToolkits 1.5.0Cc1c(nc(c(c1OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O)C)O)CC(=O)O
FormulaC19 H23 N6 O11 P
Name5'-O-[(S)-{[2-(carboxymethyl)-6-hydroxy-3,5-dimethylpyridin-4-yl]oxy}(hydroxy)phosphoryl]guanosine
ChEMBL
DrugBank
ZINCZINC000058650286
PDB chain3wv9 Chain C Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wv9 Protein-pyridinol thioester precursor for biosynthesis of the organometallic acyl-iron ligand in [Fe]-hydrogenase cofactor
Resolution2.75 Å
Binding residue
(original residue number in PDB)		I109 A110 T114 V138 F139 P159 I160 K179 I181 R182
Binding residue
(residue number reindexed from 1)		I103 A104 T108 V132 F133 P153 I154 K173 I175 R176
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.-
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:3wv9, PDBe:3wv9, PDBj:3wv9
PDBsum3wv9
PubMed25882909
UniProtD9PY12

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