Structure of PDB 1fmj Chain B Binding Site BS02

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 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 chain1fmj Chain B Residue 500 [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)		R73 S74 G75 T76 T77 M78 R185 S193 L282 F284 F287 R312 K313 G314
Binding residue
(residue number reindexed from 1)		R66 S67 G68 T69 T70 M71 R178 S186 L275 F277 F280 R305 K306 G307
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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