Structure of PDB 1q22 Chain A Binding Site BS01

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 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 chain1q22 Chain A Residue 314 [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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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)		K70 G72 T73 T74 W75 R147 S155 Y210 F246 F272 L273 R274 K275 G276
Binding residue
(residue number reindexed from 1)		K53 G55 T56 T57 W58 R127 S135 Y190 F226 F252 L253 R254 K255 G256
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)

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