Structure of PDB 1x8j Chain B Binding Site BS03

Receptor Information
>1x8j Chain B (length=343) Species: 7108 (Spodoptera frugiperda) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPFPYEFRELNPEEDKLVKANLGAFPTTYVKLGPKGYMVYRPYLKDAANI
YNMPLRPTDVFVASYQRSGTTMTQELVWLIENDLNFEAAKTYMSLRYIYL
DGFMIYDPEKQEEYNDILPNPENLDMERYLGLLEYSSRPGSSLLAAVPPT
EKRFVKTHLPLSLMPPNMLDTVKMVYLARDPRDVAVSSFHHARLLYLLNK
QSNFKDFWEMFHRGLYTLTPYFEHVKEAWAKRHDPNMLFLFYEDYLKDLP
GSIARIADFLGKKLSEEQIQRLSEHLNFEKFKNNGAVNMEDYREIGILAD
GEHFIRKGKAGCWRDYFDEEMTKQAEKWIKDNLKDTDLRYPNM
Ligand information
Ligand IDAOI
InChIInChI=1S/C19H30O2/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/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1
InChIKeyQGXBDMJGAMFCBF-HLUDHZFRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
OpenEye OEToolkits 1.7.6CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
CACTVS 3.385C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O
ACDLabs 12.01O=C2C1(CCC3C(C1CC2)CCC4C3(CCC(O)C4)C)C
CACTVS 3.385C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O
FormulaC19 H30 O2
NameAndrosterone;
(3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxyandrostan-17-one
ChEMBLCHEMBL87285
DrugBank
ZINCZINC000003861550
PDB chain1x8j Chain B Residue 500 [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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PDB1x8j The structures of the unique sulfotransferase retinol dehydratase with product and inhibitors provide insight into enzyme mechanism and inhibition.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		I111 Y298
Binding residue
(residue number reindexed from 1)		I105 Y292
Annotation score1
Binding affinityMOAD: Ki=0.11uM
Enzymatic activity
Catalytic site (original residue number in PDB) R73 H164 S193
Catalytic site (residue number reindexed from 1) R67 H158 S187
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008146 sulfotransferase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0051923 sulfation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1x8j, PDBe:1x8j, PDBj:1x8j
PDBsum1x8j
PubMed15608121
UniProtQ26490

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