MolNFT v1 · #70061 · protein

The crystal structure of SMU.777 from streptococcus mutans UA159

3L9C · 3-dehydroquinate dehydratase: “The crystal structure of SMU.777 from streptococcus mutans UA159”. X-ray diffraction, 3 pockets (best druggability 0.58). MolNFT v1 #70061 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3L9C
Type: protein
Length: 447 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 3-dehydroquinate dehydratase
EC: 4.2.1.10
UniProt: Q8DUW4
Pockets: 3 · best druggability 0.58

Structure

x-ray diffraction · 2 distinct chains · 46% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3-dehydroquinate dehydratase (EC 4.2.1.10)	protein	226	46% helix, 21% strand	Q8DUW4
B	3-dehydroquinate dehydratase (EC 4.2.1.10)	protein	221	47% helix, 21% strand	Q8DUW4

Pockets

3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	235	0.58	0.79	23	empty
2	206	0.54	0.78	35	empty
3	120	0.36	0.73	24	empty

Interfaces

1 interface between chains.

A–B · 29 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

3L9C · The Crystal Structure of smu.777 from Streptococcus mutans UA159 · the same entry in another collection · chain A against A, TM-score 1.00
Q8DUW4 · AlphaFold monomer V2.0 prediction for 3-dehydroquinate dehydratase (Q8DUW4) · a predicted model of the same protein · chain B against A, TM-score 0.96

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 Q8DUW4
Elsewhere: RCSB PDB 3L9C · PDBe 3L9C · UniProt Q8DUW4

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