Structure of PDB 1aqu Chain A Binding Site BS01
Receptor Information
>1aqu Chain A (length=281) Species:
10090
(Mus musculus) [
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EYYEVFGEFRGVLMDKRFTKYWEDVEMFLARPDDLVIATYPKSGTTWISE
VVYMIYKEGDAIFNRIPYLECRNEDLINGIKQLKEKESPRIVKTHLPPKL
LPASFWEKNCKMIYLCRNAKDVAVSYYYFLLMITSYPNPKSFSEFVEKFM
QGQVPYGSWYDHVKAWWEKSKNSRVLFMFYEDMKEDIRREVVKLIEFLER
KPSAELVDRIIQHTSFQEMKNNPSTNYTMMPEEMMNQKVSPFMRKGIIGD
WKNHFPEALRERFDEHYKQQMKDCTVKFRME
Ligand information
Ligand ID
A3P
InChI
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKey
WHTCPDAXWFLDIH-KQYNXXCUSA-N
SMILES
Software
SMILES
CACTVS 3.341
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]3O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N
CACTVS 3.341
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
ACDLabs 10.04
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
Formula
C10 H15 N5 O10 P2
Name
ADENOSINE-3'-5'-DIPHOSPHATE
ChEMBL
CHEMBL574817
DrugBank
DB01812
ZINC
ZINC000004228234
PDB chain
1aqu Chain A Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
1aqu
Crystal structure of estrogen sulphotransferase.
Resolution
1.6 Å
Binding residue
(original residue number in PDB)
K48 G50 T51 T52 W53 R130 S138 Y193 F229 M256 R257 K258 G259
Binding residue
(residue number reindexed from 1)
K42 G44 T45 T46 W47 R117 S125 Y180 F216 M243 R244 K245 G246
Annotation score
5
Enzymatic activity
Catalytic site (original residue number in PDB)
K48 H108 S138
Catalytic site (residue number reindexed from 1)
K42 H95 S125
Enzyme Commision number
2.8.2.4
: estrone sulfotransferase.
Gene Ontology
Molecular Function
GO:0004304
estrone sulfotransferase activity
GO:0005496
steroid binding
GO:0008146
sulfotransferase activity
GO:0016740
transferase activity
GO:0050294
steroid sulfotransferase activity
Biological Process
GO:0006629
lipid metabolic process
GO:0007565
female pregnancy
GO:0008210
estrogen metabolic process
GO:0051923
sulfation
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:1aqu
,
PDBe:1aqu
,
PDBj:1aqu
PDBsum
1aqu
PubMed
9360604
UniProt
P49891
|ST1E1_MOUSE Sulfotransferase 1E1 (Gene Name=Sult1e1)
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