Structure of PDB 7r3a Chain F Binding Site BS02

Receptor Information
>7r3a Chain F (length=411) Species: 39152 (Methanococcus maripaludis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNVKDMSLAPSGHLKMEWAKRHMPVLCRIAEEFKNDKPFEGLTIGMALHL
EAKTAILAETLLEGGAKIVITGCNPLSTQDDVAAACVEKGMEVYAWRGET
NEEYYENLNKVLDSNPDIIIDDGADLIFLIHTERTELIGKIMGGCEETTT
GIIRLKSMAEEGALKFPVVNVNDAYTKHLFDNRYGTGQSAMDGIIRTTNL
LIAGKNVVVGGYGWCGRGVASRAAGHGANVIITEVNPIRALEAKMDGFTV
LKMEEAAKIGDIFVTTTGCKDILRMEHFLLMKDGAVLSNAGHFDNEINKN
DLKELSKSVKEARFNIEEYDLGNKKIYLLGEGRLVNLACADGHPCEVMDM
SFANQALSAKFIKENKGKLENEVYEIPYEQDFKIALLKLHSMGADIDELS
PEQRKYLSDWK
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain7r3a Chain F Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7r3a Crystal structure of S-adenosyl-L-homocysteine hydrolase from Pyrococcus furiosus in complex with inosine
Resolution2.53 Å
Binding residue
(original residue number in PDB)		T169 T170 T171 N203 G234 W235 C236 T254 E255 V256 R260 T288 I293 A311 G312 N357 H364
Binding residue
(residue number reindexed from 1)		T148 T149 T150 N182 G213 W214 C215 T233 E234 V235 R239 T267 I272 A290 G291 N336 H343
Annotation score1
Enzymatic activity
Enzyme Commision number 3.13.1.9: S-inosyl-L-homocysteine hydrolase.
Gene Ontology
Molecular Function
GO:0004013 adenosylhomocysteinase activity
GO:0016787 hydrolase activity
GO:0016802 trialkylsulfonium hydrolase activity
Biological Process
GO:0006556 S-adenosylmethionine biosynthetic process
GO:0006730 one-carbon metabolic process
GO:0033353 S-adenosylmethionine cycle
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7r3a, PDBe:7r3a, PDBj:7r3a
PDBsum7r3a
PubMed38548921
UniProtQ6LYR8|SIHH_METMP S-inosyl-L-homocysteine hydrolase (Gene Name=ahcY)

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