MolNFT v1 · #79764 · protein

Crystal structure of ompa-like domain from acinetobacter baumannii in complex with glycine

3TD3 · Outer membrane protein OMP38: “Crystal structure of ompa-like domain from acinetobacter baumannii in complex with glycine”. X-ray diffraction, 1 ligand (GLY), 5 pockets (best druggability 0.57). MolNFT v1 #79764 on GenesisL1: 3D…

PDB: 3TD3
Type: protein
Length: 967 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Outer membrane protein OMP38
UniProt: Q6RYW5
Ligands: GLY
Pockets: 5 · best druggability 0.57

Structure

x-ray diffraction · 3 distinct chains · 40% helix, 28% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, E	Outer membrane protein OMP38	protein	120	40% helix, 28% strand	Q6RYW5
D, F, G	Outer membrane protein OMP38	protein	122	39% helix, 28% strand	Q6RYW5
H	Outer membrane protein OMP38	protein	121	40% helix, 28% strand	Q6RYW5

Ligands and binding sites

GLY · Glycine · ligand · 8 copies · chains A, B, C, D, E, F, G, H

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

Pockets

5 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	317	0.57	0.76	49	empty
2	218	0.54	0.78	39	empty
3	340	0.53	0.74	38	empty
4	106	0.38	0.75	22	empty
5	93	0.33	0.74	19	empty

Interfaces

12 interfaces between chains.

F–G · 1014 Å² buried · 26 hydrogen bonds · protein-protein
B–D · 906 Å² buried · 20 hydrogen bonds · protein-protein
E–H · 883 Å² buried · 20 hydrogen bonds · protein-protein
A–C · 838 Å² buried · 20 hydrogen bonds · protein-protein
A–G · 386 Å² buried · 1 hydrogen bond · protein-protein

Compared structures

3TD3 · Crystal structure of OmpA-like domain from Acinetobacter baumannii in complex with glycine · the same entry in another collection · chain H against H, TM-score 1.00
Q6RYW5 · AlphaFold monomer V2.0 prediction for outer membrane protein OMP38 (Q6RYW5) · a predicted model of the same protein · chain C against A, TM-score 0.98

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 Q6RYW5
Elsewhere: RCSB PDB 3TD3 · PDBe 3TD3 · UniProt Q6RYW5

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