Structure of PDB 3sef Chain B Binding Site BS01

Receptor Information
>3sef Chain B (length=269) Species: 243277 (Vibrio cholerae O1 biovar El Tor str. N16961) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDQYAVFGNHSKSPFIHTLFARQTQQSMIYTAQCVPVDGFTEAAKHFFAQ
GGRGCNVTVPFKEEAYRFADRLTERARLAGAVNTLKKLDDGEILGDNTDG
EGLVQDLLAQQVLLKGATILLIGAGGAARGVLKPLLDQQPASITVTNRTF
AKAEQLAELVAAYGEVKAQAFEQLKQSYDVIINSTSASLDGELPAIDPVI
FSSRSVCYDMMYGKGYTVFNQWARQHGCAQAIDGLGMLVGQAAESFMLWR
GLRPGTKQILRELRKNLEG
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain3sef Chain B Residue 279 [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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PDB3sef 2.4 Angstrom resolution crystal structure of shikimate 5-dehydrogenase (aroE) from Vibrio cholerae O1 biovar eltor str. N16961 in complex with shikimate and NADPH
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G132 G133 A134 N154 R155 T156 K159 S191 T192 S193 E199 P201 M218 Y219
Binding residue
(residue number reindexed from 1)		G125 G126 A127 N147 R148 T149 K152 S184 T185 S186 E192 P194 M211 Y212
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.25: shikimate dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0003674 molecular_function
GO:0004764 shikimate 3-dehydrogenase (NADP+) activity
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
Biological Process
GO:0008150 biological_process
GO:0008652 amino acid biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0009423 chorismate biosynthetic process
GO:0019632 shikimate metabolic process
Cellular Component
GO:0005575 cellular_component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3sef, PDBe:3sef, PDBj:3sef
PDBsum3sef
PubMed
UniProtQ9KVT3|AROE_VIBCH Shikimate dehydrogenase (NADP(+)) (Gene Name=aroE)

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