MolNFT v1 · #15130 · protein

Crystal structure of lmra ATP-binding domain

1MV5 · Multidrug resistance ABC transporter ATP-binding and…: “Crystal structure of lmra ATP-binding domain”. X-ray diffraction, 3 ligands (ATP, ADP, MG), 9 pockets (best druggability 0.80). MolNFT v1 #15130 on GenesisL1: 3D structure…

PDB: 1MV5
Type: protein
Length: 967 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Multidrug resistance ABC transporter ATP-binding and permease protein
UniProt: Q9CHL8
Ligands: ATP, ADP, MG
Pockets: 9 · best druggability 0.80

Structure

x-ray diffraction · 2 distinct chains · 32% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C	Multidrug resistance ABC transporter ATP-binding and permease protein	protein	242	32% helix, 22% strand	Q9CHL8
D	Multidrug resistance ABC transporter ATP-binding and permease protein	protein	241	33% helix, 15% strand	Q9CHL8

Ligands and binding sites

ATP · Adenosine-5'-triphosphate · ligand · 2 copies · chains A, D, B, C
ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B, C, D
MG · Magnesium ion · metal · 2 copies · chains A, C, D

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

Pockets

9 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	474	0.80	0.87	57	empty
2	527	0.79	0.86	71	empty
3	1173	0.78	0.80	108	ATP, ADP
4	628	0.74	0.81	45	empty
5	505	0.72	0.81	76	ADP, ATP

Interfaces

5 interfaces between chains.

A–B · 936 Å² buried · 13 hydrogen bonds · protein-protein
C–D · 876 Å² buried · 6 hydrogen bonds · protein-protein
A–C · 457 Å² buried · 3 hydrogen bonds · protein-protein
B–C · 209 Å² buried · 3 hydrogen bonds · protein-protein
A–D · 198 Å² buried · 2 hydrogen bonds · protein-protein

Compared structures

1MV5 · Crystal structure of LmrA ATP-binding domain · the same entry in another collection · chain A against A, TM-score 1.00
Q9CHL8 · AlphaFold monomer V2.0 prediction for multidrug resistance ABC transporter ATP-binding… · a predicted model of the same protein · chain A against A, TM-score 0.88

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 Q9CHL8
Elsewhere: RCSB PDB 1MV5 · PDBe 1MV5 · UniProt Q9CHL8

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