MolNFT v1 · #54083 · protein

Molecular insights into clinically isolated OMPC20 mutants and their role in multi-drug resistance

2XE2 · Outer membrane porin C: “Molecular insights into clinically isolated OMPC20 mutants and their role in multi-drug resistance”. X-ray diffraction, 1 ligand (OES), 9 pockets (best druggability 0.74). MolNFT v1 #54083 on GenesisL1: 3D…

PDB: 2XE2
Type: protein
Length: 1,029 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Outer membrane porin C
UniProt: Q9K597
Ligands: OES
Pockets: 9 · best druggability 0.74

Structure

x-ray diffraction · 1 distinct chain · 9% helix, 57% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C	Outer membrane porin C	protein	343	9% helix, 57% strand	Q9K597

Ligands and binding sites

OES · N-octyl-2-hydroxyethyl sulfoxide · ligand · 3 copies · chains A, B, C

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	960	0.74	0.77	85	empty
2	1038	0.72	0.76	72	empty
3	794	0.72	0.78	73	empty
4	158	0.67	0.87	38	empty
5	240	0.46	0.73	32	empty

Interfaces

3 interfaces between chains.

A–B · 1608 Å² buried · 30 hydrogen bonds · protein-protein
B–C · 1607 Å² buried · 27 hydrogen bonds · protein-protein
A–C · 1602 Å² buried · 31 hydrogen bonds · protein-protein

Compared structures

2XE2 · Molecular insights into clinically isolated OmpC20 mutants and their role in multi-drug… · 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 Q9K597
Elsewhere: RCSB PDB 2XE2 · PDBe 2XE2 · UniProt Q9K597

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