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Crystal structure of murf ligase in complex with cyanothiophene inhibitor

Analyse Crystal structure of murf ligase in complex with cyanothiophene inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3ZM6
Type: protein
Length: 454 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Udp-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase
EC: 6.3.2.10
UniProt: Q8DNV6
Ligands: 2GN
Pockets: 4 · best druggability 0.85

Structure

x-ray diffraction · 1 distinct chain · 37% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Udp-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (EC 6.3.2.10)	protein	454	37% helix, 19% strand	Q8DNV6

Ligands and binding sites

2GN · N-(6-(4-(2h-tetrazol-5-yl)benzyl)-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2,4-dichloro-5-(morpholinosulfonyl)benzamide · ligand · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	962	0.85	0.86	73	2GN
2	134	0.47	0.78	24	empty
3	91	0.37	0.75	14	empty
4	59	0.33	0.77	15	empty

Compared structures

3ZM6 · Crystal structure of murf ligase in complex with cyanothiophene inhibitor · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt Q8DNV6
Elsewhere: RCSB PDB 3ZM6 · PDBe 3ZM6 · UniProt Q8DNV6

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