Structure of PDB 1q1q Chain A Binding Site BS01

Receptor Information
>1q1q Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPGEYFRYKGVPFPVGLYSLESISLAENTQDVRDDDIFIITYPKSGTTWM
IEIICLILKEGDPSWIRSVPIWERAPWCETIVGASPRLMSSHLPIQIFTK
AFFSSKAKVIYMGRNPRDVVVSLYHYSKIAGQLKDPGTPDQFLRDFLKGE
VQFGSWFDHIKGWLRMKGKDNFLFITYEELQQDLQGSVERICGFLGRPLG
KEALGSVVAHSTFSAMKANTMSNYTLLPPSLLDHRRGAFLRKGVCGDWKN
HFTVAQSEAFDRAYRKQMRGMPTFPWDE
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 chain1q1q Chain A Residue 352 [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]
PDB1q1q 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.
Resolution2.91 Å
Binding residue
(original residue number in PDB)		K55 G57 T58 T59 W60 R132 S140 Y195 F231 L258 R259 G261
Binding residue
(residue number reindexed from 1)		K44 G46 T47 T48 W49 R114 S122 Y177 F213 L240 R241 G243
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K55 H110 S140
Catalytic site (residue number reindexed from 1) K44 H92 S122
Enzyme Commision number 2.8.2.2: alcohol sulfotransferase.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0004027 alcohol sulfotransferase activity
GO:0005515 protein binding
GO:0008146 sulfotransferase activity
GO:0015485 cholesterol binding
GO:0016740 transferase activity
GO:0036094 small molecule binding
GO:0050294 steroid sulfotransferase activity
GO:0051922 cholesterol sulfotransferase activity
GO:1990239 steroid hormone binding
Biological Process
GO:0008202 steroid metabolic process
GO:0008203 cholesterol metabolic process
GO:0008285 negative regulation of cell population proliferation
GO:0045606 positive regulation of epidermal cell differentiation
GO:0050427 3'-phosphoadenosine 5'-phosphosulfate metabolic process
GO:0051923 sulfation
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005829 cytosol
GO:0043231 intracellular membrane-bounded organelle
GO:0070062 extracellular exosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1q1q, PDBe:1q1q, PDBj:1q1q
PDBsum1q1q
PubMed12923182
UniProtO00204|ST2B1_HUMAN Sulfotransferase 2B1 (Gene Name=SULT2B1)

[Back to BioLiP]