MolNFT v1 · #91451 · protein

Mycobacterium tuberculosis DPRE1 in complex with CT319

4FDO · Oxidoreductase DPRE1: “Mycobacterium tuberculosis DPRE1 in complex with CT319”. X-ray diffraction, 2 ligands (FAD, 0T5), 2 pockets (best druggability 0.87). MolNFT v1 #91451 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 4FDO
Type: protein
Length: 426 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Oxidoreductase DPRE1
EC: 1.-.-.-
UniProt: P72056
Ligands: FAD, 0T5
Pockets: 2 · best druggability 0.87

Structure

x-ray diffraction · 1 distinct chain · 30% helix, 26% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Oxidoreductase DPRE1 (EC 1.-.-.-)	protein	426	30% helix, 26% strand	P72056

Ligands and binding sites

FAD · Flavin-adenine dinucleotide · ligand · chains A
0T5 · 3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide · ligand · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	581	0.87	0.93	64	FAD, 0T5
2	99	0.42	0.78	20	empty

Compared structures

4FDO · Mycobacterium tuberculosis DprE1 in complex with CT319 · 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 P72056
Elsewhere: RCSB PDB 4FDO · PDBe 4FDO · UniProt P72056

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