Structure of PDB 5v96 Chain C Binding Site BS03

Receptor Information
>5v96 Chain C (length=465) Species: 5763 (Naegleria fowleri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIEYQVKDMSLASLGRKRIEMAEKEMPGLMACRAKYGEEKPLNGVRITGS
LHMTVETAVLIETLKAIGGNIRWCSCNIFSTQDDAAAAIAAANTPVFAWK
GETLVEYWECTWKAIRFGPYQGPQLIVDDGGDATLLIHRGFQAEKEPSIL
DEDGGVEELRIVNNLLKRILKEEPGFFSKIVPDIKGVSEETTTGVHRLYA
MQKQGTLLFPAINVNDSVTKSKFDNIYGCRHSLLDGLNRATDVMLAGKEC
VICGFGDVGKGCAEALKGQGARVIVTEIDPINALQACMAGYTVKTVEDCL
ATADIYVTATGNKDIITLDHMKKMKDMAIICNIGHFDNEIDVLGLKTCEG
VKEINIKPQVDQFLFPDGHSIILLAQGRLVNLGCATGHPAFVMSASFTNQ
TLAQISLWKDKYEIGVYTLPKVLDEEVARLHLEKLGAKLTKLTTSQADYI
GVNANGPYKADHYRY
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 chain5v96 Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5v96 Crystal Structure of S-adenosyl-l-homocysteine Hydrolase from Naegleria fowleri with bound NAD and Adenosine
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K466 Y470
Binding residue
(residue number reindexed from 1)		K459 Y463
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) E197 N222 K227 D231 N232 C236 H342 H395 S403 Q407
Catalytic site (residue number reindexed from 1) E190 N215 K220 D224 N225 C229 H335 H388 S396 Q400
Enzyme Commision number 3.13.2.1: adenosylhomocysteinase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004013 adenosylhomocysteinase activity
GO:0016787 hydrolase activity
Biological Process
GO:0006730 one-carbon metabolic process
GO:0033353 S-adenosylmethionine cycle
Cellular Component
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:5v96, PDBe:5v96, PDBj:5v96
PDBsum5v96
PubMed
UniProtA0A1Z0YU84

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