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Candida albicans dihydrofolate reductase complexed with dihydro- nicotinamide-adenine-dinucleotide phosphate (NADPH) and 5-chloryl-2, 4,6-quinazolinetriamine (GW1225)

Analyse Candida albicans dihydrofolate reductase complexed with dihydro… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 1M78
Type: protein
Length: 384 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Dihydrofolate reductase
EC: 1.5.1.3
UniProt: P22906
Ligands: NDP, CLZ
Pockets: 3 · best druggability 0.77

Structure

x-ray diffraction · 1 distinct chain · 25% helix, 36% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Dihydrofolate reductase (EC 1.5.1.3)	protein	192	25% helix, 36% strand	P22906

Ligands and binding sites

NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
CLZ · 5-chloryl-2,4,6-quinazolinetriamine · ligand · 2 copies · chains A, B

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

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	1039	0.77	0.79	96	NDP, CLZ
2	328	0.64	0.79	33	CLZ
3	117	0.41	0.76	17	NDP

Interfaces

1 interface between chains.

A–B · 500 Å² buried · 9 hydrogen bonds · protein-protein

Compared structures

1M78 · Candida albicans dihydrofolate reductase complexed with… · the same entry in another collection · chain A against A, TM-score 1.00
P22906 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P22906) · a predicted model of the same protein · chain B against A, TM-score 0.99

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 P22906
Elsewhere: RCSB PDB 1M78 · PDBe 1M78 · UniProt P22906

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