MolNFT v1 · #129811 · protein
Crystal structure of maba bound to NADP+ from M. smegmatis
5OVL · 3-oxoacyl-[acyl-carrier-protein] reductase fabg: “Crystal structure of maba bound to NADP+ from M. smegmatis”. X-ray diffraction, 1 ligand (NAP), 6 pockets (best druggability 0.68). MolNFT v1 #129811 on GenesisL1: 3D structure…
- PDB
- 5OVL
- Type
- protein
- Length
- 934 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-oxoacyl-[acyl-carrier-protein] reductase fabg
- EC
- 1.1.1.100
- UniProt
- P71534
- Ligands
- NAP
- Pockets
- 6 · best druggability 0.68
Structure
x-ray diffraction · 4 distinct chains · 45% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 241 | 44% helix, 17% strand | P71534 |
| B | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 230 | 45% helix, 17% strand | P71534 |
| C | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 235 | 45% helix, 17% strand | P71534 |
| D | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 228 | 45% helix, 18% strand | P71534 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 564 | 0.68 | 0.78 | 55 | NAP |
| 2 | 516 | 0.67 | 0.78 | 52 | NAP |
| 3 | 152 | 0.65 | 0.87 | 31 | empty |
| 4 | 363 | 0.62 | 0.78 | 37 | NAP |
| 5 | 301 | 0.59 | 0.78 | 39 | NAP |
Interfaces
6 interfaces between chains.
- A–B · 1965 Ų buried · 44 hydrogen bonds · protein-protein
- B–D · 1957 Ų buried · 22 hydrogen bonds · protein-protein
- C–D · 1932 Ų buried · 42 hydrogen bonds · protein-protein
- A–C · 1912 Ų buried · 24 hydrogen bonds · protein-protein
- A–D · 524 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 5OVL · crystal structure of MabA bound to NADP+ from M. smegmatis · the same entry in another collection · chain D against D, TM-score 1.00
- P71534 · AlphaFold monomer V2.0 prediction for 3-oxoacyl-[acyl-carrier- protein] reductase maba… · a predicted model of the same protein · chain B 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 P71534
- Elsewhere: RCSB PDB 5OVL · PDBe 5OVL · UniProt P71534
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