Structure of PDB 1a7a Chain B Binding Site BS01
Receptor Information
>1a7a Chain B (length=430) Species:
9606
(Homo sapiens) [
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DKLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAG
CLHMTVETAVLIETLVTLGAEVQWSSCNIFSTQNHAAAAIAKAGIPVYAW
KGETDEEYLWCIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRG
ISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGCRESLIDG
IKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQA
AMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIGHF
DVEIDVKWLNENAVEKVNIKPQVDRYRLKNGRRIILLAEGRLVNLGCAMG
HPSFVMSNSFTNQVMAQIELWTHPDKYPVGVHFLPKKLDEAVAEAHLGKL
NVKLTKLTEKQAQYLGMSCDGPFKPDHYRY
Ligand information
Ligand ID
NAD
InChI
InChI=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
InChIKey
BAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
Software
SMILES
CACTVS 3.341
NC(=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 1.5.0
c1cc(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 3.341
NC(=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 1.5.0
c1cc(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
Formula
C21 H27 N7 O14 P2
Name
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBL
CHEMBL1234613
DrugBank
DB14128
ZINC
PDB chain
1a7a Chain A Residue 433 [
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Receptor-Ligand Complex Structure
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PDB
1a7a
Structure determination of selenomethionyl S-adenosylhomocysteine hydrolase using data at a single wavelength.
Resolution
2.8 Å
Binding residue
(original residue number in PDB)
K426 Y430
Binding residue
(residue number reindexed from 1)
K424 Y428
Annotation score
2
Enzymatic activity
Catalytic site (original residue number in PDB)
H55 S78 S83 D131 E156 N181 K186 D190 N191 C195 H301 H353 S361 Q365
Catalytic site (residue number reindexed from 1)
H53 S76 S81 D129 E154 N179 K184 D188 N189 C193 H299 H351 S359 Q363
Enzyme Commision number
3.13.2.1
: adenosylhomocysteinase.
Gene Ontology
Molecular Function
GO:0004013
adenosylhomocysteinase activity
GO:0005515
protein binding
GO:0016787
hydrolase activity
Biological Process
GO:0006730
one-carbon metabolic process
GO:0033353
S-adenosylmethionine cycle
Cellular Component
GO:0005634
nucleus
GO:0005737
cytoplasm
GO:0005783
endoplasmic reticulum
GO:0005829
cytosol
GO:0042470
melanosome
GO:0070062
extracellular exosome
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1a7a
,
PDBe:1a7a
,
PDBj:1a7a
PDBsum
1a7a
PubMed
9586999
UniProt
P23526
|SAHH_HUMAN Adenosylhomocysteinase (Gene Name=AHCY)
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