MolNFT v1 · #58027 · protein

Crystal structure of rolr (NCGL1110) without ligand

3AQS · Bacterial regulatory proteins, tetr family: “Crystal structure of rolr (NCGL1110) without ligand”. X-ray diffraction, 7 pockets (best druggability 0.73). MolNFT v1 #58027 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3AQS
Type: protein
Length: 742 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Bacterial regulatory proteins, tetr family
UniProt: Q8NR95
Pockets: 7 · best druggability 0.73

Structure

x-ray diffraction · 2 distinct chains · 67% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C	Bacterial regulatory proteins, tetr family	protein	185	65% helix, 0% strand	Q8NR95
B, D	Bacterial regulatory proteins, tetr family	protein	186	68% helix, 0% strand	Q8NR95

Pockets

7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	55	0.73	0.99	17	empty
2	52	0.71	0.98	18	empty
3	56	0.71	0.98	19	empty
4	148	0.58	0.83	24	empty
5	337	0.55	0.75	43	empty

Interfaces

4 interfaces between chains.

C–D · 1106 Å² buried · 8 hydrogen bonds · protein-protein
A–B · 1062 Å² buried · 8 hydrogen bonds · protein-protein
B–D · 390 Å² buried · 6 hydrogen bonds · protein-protein
B–C · 44 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

3AQS · Crystal structure of RolR (NCGL1110) without ligand · 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 Q8NR95
Elsewhere: RCSB PDB 3AQS · PDBe 3AQS · UniProt Q8NR95

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