MolNFT v1 · #123662 · protein

Crystal structure of apo-NEC3PO

5JR9 · NEQ131: “Crystal structure of apo-NEC3PO”. X-ray diffraction, 20 pockets (best druggability 0.69). MolNFT v1 #123662 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5JR9
Type: protein
Length: 1,486 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: NEQ131
UniProt: Q74ML9
Pockets: 20 · best druggability 0.69

Structure

x-ray diffraction · 4 distinct chains · 85% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	NEQ131	protein	188	84% helix, 0% strand	Q74ML9
B, E, G	NEQ131	protein	186	84% helix, 0% strand	Q74ML9
C	NEQ131	protein	185	85% helix, 0% strand	Q74ML9
D, F, H	NEQ131	protein	185	85% helix, 0% strand	Q74ML9

Pockets

20 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	811	0.69	0.75	68	empty
2	645	0.68	0.77	62	empty
3	398	0.65	0.78	43	empty
4	387	0.64	0.78	50	empty
5	371	0.61	0.77	42	empty

Interfaces

18 interfaces between chains.

A–B · 2189 Å² buried · 20 hydrogen bonds · protein-protein
E–F · 2157 Å² buried · 20 hydrogen bonds · protein-protein
G–H · 2129 Å² buried · 23 hydrogen bonds · protein-protein
C–D · 2105 Å² buried · 18 hydrogen bonds · protein-protein
A–C · 993 Å² buried · 7 hydrogen bonds · protein-protein

Compared structures

5JR9 · Crystal structure of apo-NeC3PO · 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 Q74ML9
Elsewhere: RCSB PDB 5JR9 · PDBe 5JR9 · UniProt Q74ML9

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