Het-PDB Navi2 (PDB: 6AXB)

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Ligands
Code	Name	Link
C0V	(2z)-2-hydroxy-4-(naphthalen-2-yl)-4-oxobut-2-enoic acid	PoSSuM
MG	Magnesium ion	PoSSuM
PEG	Di(hydroxyethyl)ether	PoSSuM

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Download interaction data: 6AXB

Code :

6AXB PDBj RCSB PDB PDBe

Header :

TRANSFERASE/TRANSFERASE inhibitor

Title :

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-naphthyldiketoacid

Release Data :

2018-09-05

Compound :

mol_id	molecule	chains
1	Malate synthase G	A
	ec: 2.3.3.9

Source :

mol_id	organism_scientific	expression_system
1	Mycobacterium tuberculosis (taxid:1773)	Escherichia coli (taxid:562)

Authors :

Krieger, I.V., Sacchettini, J.C., TB Structural Genomics Consortium (TBSGC)

Keywords :

Acetyltransferase, Structural Genomics, TB Structural Genomics Consortium, TBSGC, TRANSFERASE, TRANSFERASE-TRANSFERASE inhibitor complex

Exp. method :

X-RAY DIFFRACTION ( 1.8 Å )

Citation :

Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids.

Ellenbarger, J.F.,Krieger, I.V.,Huang, H.L. et al.
(2018) J Chem Inf Model 58 : 2085 - 2091

Structure-guided discovery of phenyl-diketo acids as potent inhibitors of M. tuberculosis malate synthase.

Krieger, I.V.,Freundlich, J.S.,Gawandi, V.B. et al.
(2012) Chem. Biol. 19 : 1556 - 1567

Chain :

UniProt :

A5U3K4 (MASZ_MYCTA)

Reaction:	EC:	Evidence:
Reaction:	Physiological Direction:	Evidence:
glyoxylate + acetyl-CoA + H2O = (S)-malate + CoA + H(+)	2.3.3.9	HAMAP-Rule:MF_00641
glyoxylate + acetyl-CoA + H2O = (S)-malate + CoA + H(+)	-	HAMAP-Rule:MF_00641
Cofactor:	Evidence:	Note:
Mg(2+)	ECO:0000255 \| HAMAP-Rule:MF_00641	-

PDB ID: 6AXB