Structure of PDB 1q22 Chain A Binding Site BS02

Receptor Information
>1q22 Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDISEISQKLPGEYFRYKGVPFPVGLYSLESISLAENTQDVRDDDIFIIT
YPKSGTTWMIEIICLILKEGDPSWIRSVPIWERAPWCETIVGAFSLPDPR
LMSSHLPIQIFTKAFFSSKAKVIYMGRNPRDVVVSLYHYSKIAGQLKDPG
TPDQFLRDFLKGEVQFGSWFDHIKGWLRMKGKDNFLFITYEELQQDLQGS
VERICGFLGRPLGKEALGSVVAHSTFSAMKANTMSNYTLLPPSLLDHRRG
AFLRKGVCGDWKNHFTVAQSEAFDRAYRKQMRGMPTFPWDE
Ligand information
Ligand IDAND
InChIInChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
InChIKeyFMGSKLZLMKYGDP-USOAJAOKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O
ACDLabs 10.04O=C3CCC4C1C(C2(C(=CC1)CC(O)CC2)C)CCC34C
CACTVS 3.341C[C]12CC[CH]3[CH](CC=C4C[CH](O)CC[C]34C)[CH]1CCC2=O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C
FormulaC19 H28 O2
Name3-BETA-HYDROXY-5-ANDROSTEN-17-ONE
ChEMBLCHEMBL90593
DrugBankDB01708
ZINCZINC000003807917
PDB chain1q22 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1q22 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.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y44 W98 W103 H125 Y257
Binding residue
(residue number reindexed from 1)		Y27 W81 W86 H105 Y237
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K70 H125 S155
Catalytic site (residue number reindexed from 1) K53 H105 S135
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:1q22, PDBe:1q22, PDBj:1q22
PDBsum1q22
PubMed12923182
UniProtO00204|ST2B1_HUMAN Sulfotransferase 2B1 (Gene Name=SULT2B1)

[Back to BioLiP]