MolNFT v1 · #173649 · protein

Crystal structure of E.COLI mure mutant - C269S C340S C450S

7B6O · Udp-N-acetylmuramoyl-L-alanyl-D-glutamate-2,6…: “Crystal structure of E.COLI mure mutant - C269S C340S C450S”. X-ray diffraction, 15 pockets (best druggability 0.72). MolNFT v1 #173649 on GenesisL1: 3D structure, binding sites and…

PDB: 7B6O
Type: protein
Length: 964 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Udp-N-acetylmuramoyl-L-alanyl-D-glutamate-2,6- diaminopimelate ligase
EC: 6.3.2.13
UniProt: P22188
Pockets: 15 · best druggability 0.72

Structure

x-ray diffraction · 2 distinct chains · 36% helix, 24% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Udp-N-acetylmuramoyl-L-alanyl-D-glutamate-2,6- diaminopimelate ligase (EC 6.3.2.13)	protein	487	36% helix, 24% strand	P22188
B	Udp-N-acetylmuramoyl-L-alanyl-D-glutamate-2,6- diaminopimelate ligase (EC 6.3.2.13)	protein	477	36% helix, 24% strand	P22188

Ligands and binding sites

IPA · Isopropyl alcohol · additive · 2 copies · chains A, B

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

Pockets

15 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	850	0.72	0.77	76	empty
2	461	0.67	0.79	59	empty
3	336	0.64	0.80	39	empty
4	129	0.49	0.79	18	empty
5	140	0.47	0.77	18	empty

Interfaces

1 interface between chains.

A–B · 366 Å² buried · 8 hydrogen bonds · protein-protein

Compared structures

7B6O · Crystal structure of E.coli MurE mutant - C269S C340S C450S · the same entry in another collection · chain A against A, TM-score 1.00
P22188 · AlphaFold monomer V2.0 prediction for udp-N-acetylmuramoyl-L-alanyl… · a predicted model of the same protein · chain B against A, TM-score 0.79

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 P22188
Elsewhere: RCSB PDB 7B6O · PDBe 7B6O · UniProt P22188

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