Research workbench
Crystal structure of acinetobacter baumannii N5, N10- methylenetetrahydrofolate dehydrogenase-cyclohydrolase (fold) complexed with NADP cofactor and inhibitor LY354899
Analyse Crystal structure of acinetobacter baumannii N5, N10- methylenetetrahydrofolate… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4B4V
- Type
- protein
- Length
- 564 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bifunctional protein fold
- EC
- 1.5.1.5, 3.5.4.9
- UniProt
- D0CBC8
- Ligands
- NAP, L34, CL
- Pockets
- 5 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Bifunctional protein fold (EC 1.5.1.5, 3.5.4.9) | protein | 282 | 44% helix, 16% strand | D0CBC8 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- L34 · 4-(7-amino-9-hydroxy-1-oxo-3,3A,4,5-tetrahydro-2,5,6,8,9B-pentaaza-cyclopenta[a]naphthalen-2-yl)-phenylcarbonyl-glutami C acid · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 420 | 0.68 | 0.80 | 47 | L34 |
| 2 | 462 | 0.68 | 0.79 | 48 | L34 |
| 3 | 58 | 0.38 | 0.80 | 12 | empty |
| 4 | 103 | 0.34 | 0.73 | 20 | empty |
| 5 | 89 | 0.33 | 0.73 | 15 | GOL |
Interfaces
1 interface between chains.
- A–B · 1512 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 4B4V · Crystal structure of Acinetobacter baumannii N5, N10- methylenetetrahydrofolate… · the same entry in another collection · chain B against B, 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 D0CBC8
- Elsewhere: RCSB PDB 4B4V · PDBe 4B4V · UniProt D0CBC8
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