Structure of PDB 6uk3 Chain A Binding Site BS03

Receptor Information
>6uk3 Chain A (length=475) Species: 1257118 (Acanthamoeba castellanii str. Neff) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQTQTQPAGNAFQYEIRDISLAEFGRKEINLAEHEMPGLMQTREKYGAEQ
PLKGVRLAGSLHMTIQTAVLIETLQALGANVRWCSCNIFSTQDHAAAAIV
AAGTPVFAWKGETLEEYWECTWKTLLFPDDMGPQLIVDDGGDATLMVHRG
FYAEDNPSILDDDEGSEELAIVNKLLKRIQKEKPGYWHKIVPELKGVSEE
TTTGVHRLYEMMKEGKLLFPALNVNDSVTKSKFDNVYGCRHSLVDAIMRA
TDVMLSGKVACVLGYGDVGKGSAESLKGQGARVVVTEVDPICALQACMAG
YEVVRIEDVLDKAEIFVTTTGNCDIIRIEHMEKMRHNAIVCNIGHFDNEI
QVKALKEFPGIKRIEIKPQVDQFVFPDGHAIVLLAEGRLVNLGCATGHPS
FVMSNSFTNQTLAQISLWKEKYELGVYTLPKKLDEEVARLHLEKLGAKLT
VLTDKQAKYLGIAKDGPYKPDHYRY
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 chain6uk3 Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6uk3 Crystal Structure of S-adenosyl-L-homocysteine hydrolase from Acanthamoeba castellanii with bound NAD and Adenosine
Resolution1.4 Å
Binding residue
(original residue number in PDB)		K471 Y475
Binding residue
(residue number reindexed from 1)		K469 Y473
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H64 S87 S92 D141 E202 N227 K232 D236 N237 C241 H347 H400 S408 Q412
Catalytic site (residue number reindexed from 1) H62 S85 S90 D139 E200 N225 K230 D234 N235 C239 H345 H398 S406 Q410
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:6uk3, PDBe:6uk3, PDBj:6uk3
PDBsum6uk3
PubMed
UniProtL8H6B5

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