Structure of PDB 3n2e Chain A Binding Site BS01

Receptor Information

>3n2e Chain A (length=168) Species: 85962 (Helicobacter pylori 26695) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MQHLVLIGFMGSGKSSLAQELGLALKLEVLDTDMIISERVGLSVREIFEE
LGEDNFRMFEKNLIDELKTLKTPHVISTGGGIVMHENLKGLGTTFYLKMD
FETLIKRLNQKERAKRPLLNNLTQAKELFEKRQALYEKNASFIIDARGGL
NNSLKQVLQFIALQPSLS

Ligand information

Ligand ID

OSA

InChI

InChI=1S/C20H15N3O8S2/c21-12-1-3-16-10(5-12)8-18(33(29,30)31)19(20(16)25)23-22-13-2-4-15-11(6-13)7-14(9-17(15)24)32(26,27)28/h1-9,24-25H,21H2,(H,26,27,28)(H,29,30,31)/b23-22+

InChIKey

ZSHNSNDVNDUHIM-GHVJWSGMSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc2c(cc1N)cc(c(c2O)N=Nc3ccc4c(c3)cc(cc4O)S(=O)(=O)O)S(=O)(=O)O
CACTVS 3.370	Nc1ccc2c(O)c(N=Nc3ccc4c(O)cc(cc4c3)[S](O)(=O)=O)c(cc2c1)[S](O)(=O)=O
ACDLabs 12.01	O=S(=O)(O)c4cc3cc(/N=N/c2c(O)c1c(cc(cc1)N)cc2S(=O)(=O)O)ccc3c(O)c4
OpenEye OEToolkits 1.7.0	c1cc2c(cc1N)cc(c(c2O)/N=N/c3ccc4c(c3)cc(cc4O)S(=O)(=O)O)S(=O)(=O)O

Formula

C20 H15 N3 O8 S2

Name

7-amino-4-hydroxy-3-[(E)-(5-hydroxy-7-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid

PDB chain

3n2e Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3n2e Structures of Helicobacter pylori shikimate kinase reveal a selective inhibitor-induced-fit mechanism
Resolution	2.53 Å
Binding residue (original residue number in PDB)	F9 R45 F48 R57 G80 G81 M84 R116 R132 L135 Y136
Binding residue (residue number reindexed from 1)	F9 R45 F48 R57 G80 G81 M84 R116 R132 L135 Y136
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=4.96,Kd=11uM

Enzymatic activity

Enzyme Commision number

2.7.1.71: shikimate kinase.

Gene Ontology

	Molecular Function
GO:0000287	magnesium ion binding
GO:0004765	shikimate kinase activity
GO:0005524	ATP binding
GO:0016301	kinase activity
GO:0046872	metal ion binding

	Biological Process
GO:0008652	amino acid biosynthetic process
GO:0009073	aromatic amino acid family biosynthetic process
GO:0009423	chorismate biosynthetic process
GO:0016310	phosphorylation
GO:0019752	carboxylic acid metabolic process

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol

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Molecular Function

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Cellular Component

External links

PDB	RCSB:3n2e, PDBe:3n2e, PDBj:3n2e
PDBsum	3n2e
PubMed	22438938
UniProt	P56073\|AROK_HELPY Shikimate kinase (Gene Name=aroK)

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