Structure of PDB 5cks Chain B Binding Site BS03

Receptor Information
>5cks Chain B (length=345) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDLRIKEIKELLPPVALLEKFPATENAANTVAHARKAIHKILKGNDDRLL
VVIGPCSIHDPVAAKEYATRLLALREELKDELEIVMRVYFEKPRTTVGWK
GLINDPHMDNSFQINDGLRIARKLLLDINDSGLPAAGEFLDMITPQYLAD
LMSWGAIGARTTESQVHRELASGLSCPVGFKNGTDGTIKVAIDAINAAGA
PHCFLSVTKWGHSAIVNTSGNGDCHIILRGGKEPNYSAKHVAEVKEGLNK
AGLPAQVMIDFSHANSSKQFKKQMDVCADVCQQIAGGEKAIIGVMVESHL
VEGNQSLESGEPLAYGKSITDACIGWEDTDALLRQLANAVKARRG
Ligand information
Ligand ID52L
InChIInChI=1S/C7H14NO10P/c9-4(1-3(8-14)7(12)13)6(11)5(10)2-18-19(15,16)17/h4-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/b8-3+/t4-,5-,6+/m1/s1
InChIKeyKFGHSGKOOHKNEU-WVMCLEPLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C(C(C(C(COP(=O)(O)O)O)O)O)C(=NO)C(=O)O
CACTVS 3.385ON=C(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C(O)=O
ACDLabs 12.01N(/O)=C(\C(O)=O)CC(C(O)C(COP(O)(O)=O)O)O
CACTVS 3.385O/N=C(C[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)/C(O)=O
OpenEye OEToolkits 1.9.2C([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)/C(=N\O)/C(=O)O
FormulaC7 H14 N O10 P
NameDAHP Oxime;
(2E,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxyimino)-7-(phosphonooxy)heptanoic acid
ChEMBL
DrugBank
ZINCZINC000584905133
PDB chain5cks Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cks Potent Inhibition of 3-Deoxy-d-arabinoheptulosonate-7-phosphate (DAHP) Synthase by DAHP Oxime, a Phosphate Group Mimic.
Resolution2.1181 Å
Binding residue
(original residue number in PDB)		R92 Y94 K97 P98 R99 T100 K186 H268 D326
Binding residue
(residue number reindexed from 1)		R87 Y89 K92 P93 R94 T95 K181 H263 D321
Annotation score3
Binding affinityMOAD: Kd=3.1uM
PDBbind-CN: -logKd/Ki=5.51,Kd=3.1uM
Enzymatic activity
Enzyme Commision number 2.5.1.54: 3-deoxy-7-phosphoheptulonate synthase.
Gene Ontology
Molecular Function
GO:0003849 3-deoxy-7-phosphoheptulonate synthase activity
GO:0016740 transferase activity
GO:0042802 identical protein binding
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009058 biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0009423 chorismate biosynthetic process
Cellular Component
GO:0005737 cytoplasm
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:5cks, PDBe:5cks, PDBj:5cks
PDBsum5cks
PubMed27933795
UniProtP0AB91|AROG_ECOLI Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive (Gene Name=aroG)

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