MolNFT v1 · #179143 · protein

Crystal structure of pseudomonas aeruginosa penicillin binding protein 3 (pae-PBP3) bound to ETX0462

7JWL · Peptidoglycan D,D-transpeptidase ftsi: “Crystal structure of pseudomonas aeruginosa penicillin binding protein 3 (pae-PBP3) bound to ETX0462”. X-ray diffraction, 2 ligands (VMM, CL), 4 pockets (best druggability 0.57). MolNFT v1…

PDB: 7JWL
Type: protein
Length: 500 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Peptidoglycan D,D-transpeptidase ftsi
EC: 3.4.16.4
UniProt: Q51504
Ligands: VMM, CL
Pockets: 4 · best druggability 0.57

Structure

x-ray diffraction · 1 distinct chain · 35% helix, 24% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Peptidoglycan D,D-transpeptidase ftsi (EC 3.4.16.4)	protein	500	35% helix, 24% strand	Q51504

Ligands and binding sites

VMM · ETX0462 (Bound form) · ligand · chains A
CL · Chloride ion · ion · 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	281	0.57	0.77	36	VMM
2	148	0.42	0.74	28	empty
3	77	0.38	0.78	17	empty
4	86	0.34	0.74	17	empty

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

7JWL · Crystal Structure of Pseudomonas aeruginosa Penicillin Binding Protein 3 (PAE-PBP3) bound… · 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 Q51504
Elsewhere: RCSB PDB 7JWL · PDBe 7JWL · UniProt Q51504

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