Structure of PDB 7r38 Chain A Binding Site BS01

Receptor Information
>7r38 Chain A (length=421) Species: 2261 (Pyrococcus furiosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDCGKDYCVKDLSLAEEGWKKIDWVSRFMPVLQYIKREFEEKKPFKGVRI
AATLHLEMKTAFLLLTLKAGGAEVSAAASNPLSTQDDVVAALAKAGVKVY
AIRGESREQYYEFMHKALDIRPNIIIDDGADMISLVHKERQEMLDEIWGG
SEETTTGVIRLRAMEKAGILKFPVIAVNDSYMKYLFDNRYGTGQSTWDGI
MRATNLLIAGKNVVVVGYGWCGRGIAMRARGLGATVIVVEVDPIKALEAR
MDGFLVMDMKEAAKIGDIFVTATGNIKCIRREHFELMKDGAIMANAGHFD
VEIWKPDLEKLAVEINNPRPNVTEYKLKDGRRLYLLADGRLVNLVAADGH
PAEIMDMSFALQAKAAEYIKDNHERLEPKVYILPREIDEMVARIKLESMG
IKIEELTEEQKKYLESWEHGT
Ligand information
Ligand IDSIB
InChIInChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyVNPWVMVYUSNFAW-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c2N=CNC1=O)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N=CNC2=O
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N=CNC2=O
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=Nc23)C(O)=O
FormulaC14 H19 N5 O6 S
Name(2S)-2-AMINO-4-({[(2S,3S,4R,5R)-3,4-DIHYDROXY-5-(6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)TETRAHYDROFURAN-2-YL]METHYL}THIO)BUTANOIC ACID
ChEMBLCHEMBL559715
DrugBank
ZINC
PDB chain7r38 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7r38 Crystal structure of S-adenosyl-L-homocysteine hydrolase from Pyrococcus furiosus in complex with S-inosyl-L-homocysteine
Resolution2.05 Å
Binding residue
(original residue number in PDB)		H55 E57 K59 S79 N80 D128 E153 T154 K183 D187 H298 F299 L341 L344 H350 M355 F359
Binding residue
(residue number reindexed from 1)		H55 E57 K59 S79 N80 D128 E153 T154 K183 D187 H298 F299 L341 L344 H350 M355 F359
Annotation score4
Enzymatic activity
Enzyme Commision number 3.13.2.1: adenosylhomocysteinase.
Gene Ontology
Molecular Function
GO:0004013 adenosylhomocysteinase activity
GO:0016787 hydrolase activity
Biological Process
GO:0006730 one-carbon metabolic process
GO:0033353 S-adenosylmethionine cycle
GO:0071269 L-homocysteine biosynthetic process
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:7r38, PDBe:7r38, PDBj:7r38
PDBsum7r38
PubMed38548921
UniProtP50251|SAHH_PYRFU Adenosylhomocysteinase (Gene Name=ahcY)

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