Structure of PDB 1q20 Chain A Binding Site BS02

Receptor Information
>1q20 Chain A (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDISEISQKLPGEYFRYKGVPFPVGLYSLESISLAENTQDVRDDDIFIIT
YPKSGTTWMIEIICLILKEGDPSWIRSVPIWERAPWCETIVGAFSLPDQY
SPRLMSSHLPIQIFTKAFFSSKAKVIYMGRNPRDVVVSLYHYSKIAGQLK
DPGTPDQFLRDFLKGEVQFGSWFDHIKGWLRMKGKDNFLFITYEELQQDL
QGSVERICGFLGRPLGKEALGSVVAHSTFSAMKANTMSNYTLLPPSLLDH
RRGAFLRKGVCGDWKNHFTVAQSEAFDRAYRKQMRGMPTFPWDE
Ligand information
Ligand IDPLO
InChIInChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
InChIKeyORNBQBCIOKFOEO-QGVNFLHTSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 1.5.0CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
OpenEye OEToolkits 1.5.0CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04O=C(C)C2C1(CCC3C(C1CC2)CC=C4C3(CCC(O)C4)C)C
FormulaC21 H32 O2
Name(3BETA)-3-HYDROXYPREGN-5-EN-20-ONE;
PREGNENOLONE
ChEMBLCHEMBL253363
DrugBankDB02789
ZINCZINC000003861150
PDB chain1q20 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1q20 Crystal structure of human cholesterol sulfotransferase (SULT2B1b) in the presence of pregnenolone and 3'-phosphoadenosine 5'-phosphate. Rationale for specificity differences between prototypical SULT2A1 and the SULT2BG1 isoforms.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I20 L43 Y44 W98 W103 V108 H125 Y257
Binding residue
(residue number reindexed from 1)		I3 L26 Y27 W81 W86 V91 H108 Y240
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K70 H125 S155
Catalytic site (residue number reindexed from 1) K53 H108 S138
Enzyme Commision number 2.8.2.2: alcohol sulfotransferase.
Gene Ontology
Molecular Function
GO:0008146 sulfotransferase activity

View graph for
Molecular Function
External links
PDB RCSB:1q20, PDBe:1q20, PDBj:1q20
PDBsum1q20
PubMed12923182
UniProtO00204|ST2B1_HUMAN Sulfotransferase 2B1 (Gene Name=SULT2B1)

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