Structure of PDB 7r39 Chain A Binding Site BS01

Receptor Information
>7r39 Chain A (length=412) Species: 2285 (Sulfolobus acidocaldarius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVKDLSLAEQGRKQIEWAELHMPALMEIRKRFNAEKPLDGIRIGAVLHVT
KETAVLVETLKAGGAEIALAGSNPLSTQDDVAAGLAKNGIHVYAWRGETE
KDYYDNIREILKYEPHVIMDDGGDLHAYVHENNLTSKIVGGTEETTTGVI
RLKAMEEEKVLKYPVIAVNNAFTKYLFDNRIGTGQSTIDGILRATNILIA
GKVAVVIGYGWVGRGIASRFKGMGARVIVVESSPFRALEALMDGFDVMTM
NRASEIGDIFVTATGNLNVVSRDHILRMKDGAVLANSGHFNVEIDVKGLK
EISVETREVRQNLEEYKLRNGKRIYLLADGRLVNLVAAEGHPSEVMDLSF
CNQALSVEHLIKNKGKLENKVYNVPIEIDEQVARLKLKALGIEIEELTIE
QKEYIKQWKYGT
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 chain7r39 Chain A Residue 501 [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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PDB7r39 Crystal structure of S-adenosyl-L-homocysteine hydrolase from Sulfolobus acidocaldarius in complex with adenosine
Resolution2.5 Å
Binding residue
(original residue number in PDB)		T148 T149 T150 N182 T186 I210 G213 V215 V233 E234 S235 R239 T267 V272 S290 G291 N337 H344
Binding residue
(residue number reindexed from 1)		T145 T146 T147 N179 T183 I207 G210 V212 V230 E231 S232 R236 T264 V269 S287 G288 N334 H341
Annotation score2
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:7r39, PDBe:7r39, PDBj:7r39
PDBsum7r39
PubMed38548921
UniProtQ4JAZ7|SAHH_SULAC Adenosylhomocysteinase (Gene Name=ahcY)

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