Structure of PDB 4fr5 Chain A Binding Site BS01

Receptor Information
>4fr5 Chain A (length=263) Species: 85962 (Helicobacter pylori 26695) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLKSFGVFGNPIKHSKSPLIHNACFLTFQKELRFLGHYHPILLPLESHI
KSEFLHLGLSGANVTLPFKERAFQVCDKIKGIALECGAVNTLVLENDELV
GYNTDALGFYLSLKQKNYQNALILGAGGSAKALACELKKQGLQVSVLNRS
SRGLDFFQRLGCDCFMEPPKSAFDLIINATSASLHNELPLNKEVLKGYFK
EGKLAYDLASGFLTPFLSLAKELKTPFQDGKDMLIYQAALSFEKFSASQI
PYSKAFEVMRSVF
Ligand information
Ligand IDSKM
InChIInChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
InChIKeyJXOHGGNKMLTUBP-HSUXUTPPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.5.0C1C(C(C(C=C1C(=O)O)O)O)O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
CACTVS 3.341O[CH]1CC(=C[CH](O)[CH]1O)C(O)=O
ACDLabs 10.04O=C(O)C1=CC(O)C(O)C(O)C1
FormulaC7 H10 O5
Name(3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID;
SHIKIMATE
ChEMBLCHEMBL290345
DrugBank
ZINCZINC000003860720
PDB chain4fr5 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fr5 ?
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S16 S18 N63 T65 K69 N90 D105 Q237
Binding residue
(residue number reindexed from 1)		S16 S18 N63 T65 K69 N90 D105 Q237
Annotation score5
Enzymatic activity
Enzyme Commision number 1.1.1.25: shikimate dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0004764 shikimate 3-dehydrogenase (NADP+) activity
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
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:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4fr5, PDBe:4fr5, PDBj:4fr5
PDBsum4fr5
PubMed
UniProtP56119|AROE_HELPY Shikimate dehydrogenase (NADP(+)) (Gene Name=aroE)

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