Structure of PDB 2hk9 Chain A Binding Site BS01

Receptor Information
>2hk9 Chain A (length=269) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MINAQTQLYGVIGFPVKHSLSPVFQNALIRYAGLNAVYLAFEINPEELKK
AFEGFKALKVKGINVTVPFKEEIIPLLDYVEDTAKEIGAVNTVKFENGKA
YGYNTDWIGFLKSLKSLIPEVKEKSILVLGAGGASRAVIYALVKEGAKVF
LWNRTKEKAIKLAQKFPLEVVNSPEEVIDKVQVIVNTTSVGLKDEDPEIF
NYDLIKKDHVVVDIIYKETKLLKKAKEKGAKLLDGLPMLLWQGIEAFKIW
NGCEVPYSVAERSVRDLRG
Ligand information
Ligand IDATR
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyYPTPYQSAVGGMFN-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O[P](O)(O)=O
FormulaC10 H16 N5 O13 P3
Name2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE
ChEMBL
DrugBankDB02363
ZINCZINC000013523101
PDB chain2hk9 Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2hk9 Structural and biochemical analyses of shikimate dehydrogenase AroE from Aquifex aeolicus: implications for the catalytic mechanism.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		V67 G132 G133 A134 N153 R154 T155 T188 S189 V190
Binding residue
(residue number reindexed from 1)		V67 G132 G133 A134 N153 R154 T155 T188 S189 V190
Annotation score3
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2hk9, PDBe:2hk9, PDBj:2hk9
PDBsum2hk9
PubMed17649975
UniProtO67049|AROE_AQUAE Shikimate dehydrogenase (NADP(+)) (Gene Name=aroE)

[Back to BioLiP]