Structure of PDB 7r3a Chain F Binding Site BS01

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 IDNOS
InChIInChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
InChIKeyUGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=Nc23
OpenEye OEToolkits 2.0.6c1nc2c(n1C3C(C(C(O3)CO)O)O)N=CNC2=O
OpenEye OEToolkits 2.0.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O
FormulaC10 H12 N4 O5
NameINOSINE
ChEMBLCHEMBL1556
DrugBankDB04335
ZINCZINC000008855117
PDB chain7r3a Chain F Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		H70 E72 K74 T75 D143 E168 T169 K198 D202 H313 L355 L358 H364 M369
Binding residue
(residue number reindexed from 1)		H49 E51 K53 T54 D122 E147 T148 K177 D181 H292 L334 L337 H343 M348
Annotation score5
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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