MolNFT v1 · #105678 · protein

Crystal structure of the type II dehydroquinate dehydratase from acinetobacter baumannii at 2.03A resolution

4RC9 · 3-dehydroquinate dehydratase: “Crystal structure of the type II dehydroquinate dehydratase from acinetobacter baumannii at 2.03A resolution”. X-ray diffraction, 1 ligand (SO4), 20 pockets (best druggability 0.72). MolNFT v1 #105678…

PDB: 4RC9
Type: protein
Length: 1,812 residues
Chains: 12
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 3-dehydroquinate dehydratase
EC: 4.2.1.10
UniProt: A3M692
Ligands: SO4
Pockets: 20 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 48% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D, E, F, G, H, I, J, K, L	3-dehydroquinate dehydratase (EC 4.2.1.10)	protein	151	48% helix, 16% strand	A3M692

Ligands and binding sites

SO4 · Sulfate ion · ion · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L

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

Pockets

20 pockets found on a 1 Å grid, 19 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	367	0.72	0.83	40	SO4
2	260	0.71	0.86	32	SO4
3	573	0.70	0.79	43	SO4
4	413	0.69	0.81	33	SO4
5	179	0.68	0.86	34	empty

Interfaces

18 interfaces between chains.

A–D · 972 Å² buried · 15 hydrogen bonds · protein-protein
E–H · 935 Å² buried · 15 hydrogen bonds · protein-protein
C–F · 869 Å² buried · 12 hydrogen bonds · protein-protein
I–L · 858 Å² buried · 13 hydrogen bonds · protein-protein
B–K · 858 Å² buried · 13 hydrogen bonds · protein-protein

Compared structures

4RC9 · Crystal Structure of the type II Dehydroquinate dehydratase from Acinetobacter baumannii… · the same entry in another collection · chain L against L, 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 A3M692
Elsewhere: RCSB PDB 4RC9 · PDBe 4RC9 · UniProt A3M692

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