Structure of PDB 1efh Chain B Binding Site BS01

Receptor Information
>1efh Chain B (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFLWFEGIAFPTMGFRSETLRKVRDEFVIRDEDVIILTYPKSGTNWLAEI
LCLMHSKGDAKWIQSVPIWERSPWVESEIGYTALSETESPRLFSSHLPIQ
LFPKSFFSSKAKVIYLMRNPRDVLVSGYFFWKNMKFIKKPKSWEEYFEWF
CQGTVLYGSWFDHIHGWMPMREEKNFLLLSYEELKQDTGRTIEKICQFLG
KTLEPEELNLILKNSSFQSMKENKMSNYSLLSVDYVKAQLLRKGVSGDWK
NHFTVAQAEDFDKLFQEKMADLPRKLAAALEH
Ligand information
Ligand IDA3P
InChIInChI=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
InChIKeyWHTCPDAXWFLDIH-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(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 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC10 H15 N5 O10 P2
NameADENOSINE-3'-5'-DIPHOSPHATE
ChEMBLCHEMBL574817
DrugBankDB01812
ZINCZINC000004228234
PDB chain1efh Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1efh Crystal structure of SULT2A3, human hydroxysteroid sulfotransferase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		K44 G46 T47 N48 W49 R121 S129 Y184 F220 M223 L246 R247 G249
Binding residue
(residue number reindexed from 1)		K41 G43 T44 N45 W46 R118 S126 Y181 F217 M220 L241 R242 G244
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K44 H99 S129
Catalytic site (residue number reindexed from 1) K41 H96 S126
Enzyme Commision number 2.8.2.14: bile-salt sulfotransferase.
2.8.2.2: alcohol sulfotransferase.
Gene Ontology
Molecular Function
GO:0004027 alcohol sulfotransferase activity
GO:0005515 protein binding
GO:0008146 sulfotransferase activity
GO:0016740 transferase activity
GO:0047704 bile-salt sulfotransferase activity
GO:0050294 steroid sulfotransferase activity
GO:0050656 3'-phosphoadenosine 5'-phosphosulfate binding
Biological Process
GO:0006068 ethanol catabolic process
GO:0006805 xenobiotic metabolic process
GO:0008202 steroid metabolic process
GO:0008203 cholesterol metabolic process
GO:0016042 lipid catabolic process
GO:0030573 bile acid catabolic process
GO:0042403 thyroid hormone metabolic process
GO:0050427 3'-phosphoadenosine 5'-phosphosulfate 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:1efh, PDBe:1efh, PDBj:1efh
PDBsum1efh
PubMed10854859
UniProtQ06520|ST2A1_HUMAN Sulfotransferase 2A1 (Gene Name=SULT2A1)

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