Structure of PDB 2zyu Chain X Binding Site BS01

Receptor Information
>2zyu Chain X (length=289) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVFRRELVDVEGIPLFWSIAEHWSQVESFEARPDDILISTYPKSGTTWVS
EILDLIYNNGDAEKCKRDAIYKRVPFMELIIPGITNGVEMLNNMPSPRIV
KTHLPVQLLPSSFWKNDCKIIYVARNAKDVVVSYYYFYQMAKIHPEPGTW
EEFLEKFMAGQVSFGPWYDHVKSWWEKRKEYRILYLFYEDMKENPKCEIQ
KILKFLEKDIPEEILNKILYHSSFSVMKENPSANYTTMMKEEMDHSVSPF
MRKGISGDWKNQFTVAQYEKFEEDYVKKMEDSTLKFRSE
Ligand information
Ligand IDPPS
InChIInChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1
InChIKeyGACDQMDRPRGCTN-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[S](O)(=O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[S](O)(=O)=O)[CH](O[P](O)(O)=O)[CH]3O
ACDLabs 10.04O=S(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N
FormulaC10 H15 N5 O13 P2 S
Name3'-PHOSPHATE-ADENOSINE-5'-PHOSPHATE SULFATE
ChEMBL
DrugBankDB02902
ZINCZINC000004228233
PDB chain2zyu Chain X Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zyu Snapshot of a Michaelis complex in a sulfuryl transfer reaction: Crystal structure of a mouse sulfotransferase, mSULT1D1, complexed with donor substrate and accepter substrate
Resolution1.8 Å
Binding residue
(original residue number in PDB)		P47 K48 G50 T51 T52 W53 K106 H108 R130 S138 F142 Y193 F229 F255 M256 R257 K258 G259
Binding residue
(residue number reindexed from 1)		P42 K43 G45 T46 T47 W48 K101 H103 R125 S133 F137 Y188 F224 F250 M251 R252 K253 G254
Annotation score5
Enzymatic activity
Enzyme Commision number 2.8.2.-
Gene Ontology
Molecular Function
GO:0004062 aryl sulfotransferase activity
GO:0008146 sulfotransferase activity
GO:0016740 transferase activity
Biological Process
GO:0000103 sulfate assimilation
GO:0006584 catecholamine metabolic process
GO:0006629 lipid metabolic process
GO:0051923 sulfation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2zyu, PDBe:2zyu, PDBj:2zyu
PDBsum2zyu
PubMed19344693
UniProtQ3UZZ6|ST1D1_MOUSE Sulfotransferase 1 family member D1 (Gene Name=Sult1d1)

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