MolNFT v1 · #187978 · protein

P. aeruginosa lpxa in complex with ligand L8

7T5Z · Acyl-[acyl-carrier-protein]--udp-N-acetylglucosamine O…: “P. aeruginosa lpxa in complex with ligand L8”. X-ray diffraction, 1 ligand (F6I), 20 pockets (best druggability 0.77). MolNFT v1 #187978 on GenesisL1: 3D structure, binding…

PDB: 7T5Z
Type: protein
Length: 1,541 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Acyl-[acyl-carrier-protein]--udp-N-acetylglucosamine O- acyltransferase
EC: 2.3.1.129
UniProt: A6V1E4
Ligands: F6I
Pockets: 20 · best druggability 0.77

Structure

x-ray diffraction · 2 distinct chains · 18% helix, 28% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, D, E, F	Acyl-[acyl-carrier-protein]--udp-N-acetylglucosamine O- acyltransferase (EC 2.3.1.129)	protein	257	18% helix, 28% strand	A6V1E4
C	Acyl-[acyl-carrier-protein]--udp-N-acetylglucosamine O- acyltransferase (EC 2.3.1.129)	protein	256	18% helix, 28% strand	A6V1E4

Ligands and binding sites

F6I · (4S)-N-(1H-tetrazol-5-yl)-2-[3-(trifluoromethyl) benzene-1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide · ligand · 6 copies · chains A, B, C, D, E, F
PEG · Di(hydroxyethyl)ether · additive · chains E, F

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

Pockets

20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1144	0.77	0.79	98	empty
2	114	0.73	0.93	19	empty
3	590	0.72	0.80	56	F6I
4	103	0.70	0.93	21	empty
5	434	0.67	0.79	51	F6I

Interfaces

8 interfaces between chains.

A–C · 1146 Å² buried · 13 hydrogen bonds · protein-protein
E–F · 1018 Å² buried · 11 hydrogen bonds · protein-protein
D–E · 1010 Å² buried · 11 hydrogen bonds · protein-protein
A–B · 995 Å² buried · 12 hydrogen bonds · protein-protein
B–C · 992 Å² buried · 12 hydrogen bonds · protein-protein

Compared structures

7T5Z · P. aeruginosa LpxA in complex with ligand L8 · the same entry in another collection · chain F against F, TM-score 1.00
A6V1E4 · AlphaFold monomer V2.0 prediction for acyl-[acyl-carrier… · a predicted model of the same protein · chain C against A, TM-score 0.99

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 A6V1E4
Elsewhere: RCSB PDB 7T5Z · PDBe 7T5Z · UniProt A6V1E4

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.