MolNFT v1 · #63820 · protein

Crystal structure of B. anthracis dihydrofolate reductase (DHFR) with trimethoprim

3FL9: “Crystal structure of B. anthracis dihydrofolate reductase (DHFR) with trimethoprim”. X-ray diffraction, 2 ligands (TOP, CA), 13 pockets (best druggability 0.72). MolNFT v1 #63820 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 3FL9
Type: protein
Length: 1,309 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Dihydrofolate reductase (DHFR)
EC: 1.5.1.3
UniProt: Q81R22
Ligands: TOP, CA
Pockets: 13 · best druggability 0.72

Structure

x-ray diffraction · 6 distinct chains · 19% helix, 30% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, G, H	Dihydrofolate reductase (DHFR) (EC 1.5.1.3)	protein	164	19% helix, 29% strand	Q81R22
B	Dihydrofolate reductase (DHFR) (EC 1.5.1.3)	protein	158	20% helix, 30% strand	Q81R22
C	Dihydrofolate reductase (DHFR) (EC 1.5.1.3)	protein	165	18% helix, 29% strand	Q81R22
D	Dihydrofolate reductase (DHFR) (EC 1.5.1.3)	protein	165	20% helix, 29% strand	Q81R22
E	Dihydrofolate reductase (DHFR) (EC 1.5.1.3)	protein	164	21% helix, 32% strand	Q81R22
F	Dihydrofolate reductase (DHFR) (EC 1.5.1.3)	protein	165	19% helix, 31% strand	Q81R22

Ligands and binding sites

TOP · Trimethoprim · ligand · 8 copies · chains A, B, C, D, E, F, G, H
CA · Calcium ion · metal · 8 copies · chains A, B, D, C, E, G, F, H

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

Pockets

13 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	807	0.72	0.77	71	TOP
2	689	0.70	0.77	69	TOP
3	366	0.69	0.82	39	TOP
4	320	0.67	0.82	43	TOP
5	245	0.67	0.83	35	TOP

Interfaces

17 interfaces between chains.

A–C · 405 Å² buried · 4 hydrogen bonds · protein-protein
E–G · 405 Å² buried · 5 hydrogen bonds · protein-protein
F–H · 376 Å² buried · 3 hydrogen bonds · protein-protein
A–E · 360 Å² buried · 6 hydrogen bonds · protein-protein
B–D · 349 Å² buried · 3 hydrogen bonds · protein-protein

Compared structures

3FL9 · Crystal structure of B. anthracis dihydrofolate reductase (DHFR) with trimethoprim · 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 Q81R22
Elsewhere: RCSB PDB 3FL9 · PDBe 3FL9 · UniProt Q81R22

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