Structure of PDB 1fmj Chain B Binding Site BS03

Receptor Information
>1fmj Chain B (length=342) Species: 7108 (Spodoptera frugiperda) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFPYEFRELNPEEDKLVKANLGAFPTTYVKLGPKGYMVYRPYLKDAANIY
NMPLRPTDVFVASYQRSGTTMTQELVWLIENDLNFEAAKTYMSLRYIYLD
GFMIYDPEKQEEYNDILPNPENLDMERYLGLLEYSSRPGSSLLAAVPPTE
KRFVKTHLPLSLMPPNMLDTVKMVYLARDPRDVAVSSFHHARLLYLLNKQ
SNFKDFWEMFHRGLYTLTPYFEHVKEAWAKRHDPNMLFLFYEDYLKDLPG
CIARIADFLGKKLSEEQIQRLCEHLNFEKFKNNGAVNMEDYREIGILADG
EHFIRKGKAGCWRDYFDEEMTKQAEKWIKDNLKDTDLRYPNM
Ligand information
Ligand IDRTL
InChIInChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
InChIKeyFPIPGXGPPPQFEQ-OVSJKPMPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
ACDLabs 12.01C1(CCCC(=C1\C=C\C(=C\C=C\C(=C\CO)C)C)C)(C)C
OpenEye OEToolkits 2.0.7CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C
OpenEye OEToolkits 2.0.7CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
CACTVS 3.385CC(=C\CO)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
FormulaC20 H30 O
NameRETINOL
ChEMBLCHEMBL986
DrugBankDB00162
ZINCZINC000003831417
PDB chain1fmj Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1fmj A helical lid converts a sulfotransferase to a dehydratase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y112 Y120 S142 K162 H164 I303
Binding residue
(residue number reindexed from 1)		Y105 Y113 S135 K155 H157 I296
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R73 H164 S193
Catalytic site (residue number reindexed from 1) R66 H157 S186
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:1fmj, PDBe:1fmj, PDBj:1fmj
PDBsum1fmj
PubMed11323722
UniProtQ26490

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