Structure of PDB 1fml Chain A Binding Site BS03

Receptor Information
>1fml Chain A (length=341) 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
GCIARIADFLGKKLSEEQIQRLCEHLNFEKFKNNGAVNMEDYREIGILAD
GEHFIRKGKAGCWRDYFDEEMTKQAEKWIKDNLKDTDLRYP
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 chain1fml Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1fml A helical lid converts a sulfotransferase to a dehydratase.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		K162 H197 Y298 F310
Binding residue
(residue number reindexed from 1)		K156 H191 Y292 F304
Annotation score4
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:1fml, PDBe:1fml, PDBj:1fml
PDBsum1fml
PubMed11323722
UniProtQ26490

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