MolNFT v1 · #105921 · protein
Acetolactate synthase from bacillus subtilis bound to thdp - crystal form II
4RJJ: “Acetolactate synthase from bacillus subtilis bound to thdp - crystal form II”. X-ray diffraction, 2 ligands (TPP, MG), 20 pockets (best druggability 0.81). MolNFT v1 #105921 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4RJJ
- Type
- protein
- Length
- 4,429 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetolactate synthase
- EC
- 4.1.3.18
- UniProt
- V5MX36
- Ligands
- TPP, MG
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 5 distinct chains · 46% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetolactate synthase (EC 4.1.3.18) | protein | 555 | 46% helix, 17% strand | V5MX36 |
| B, C, D, H | Acetolactate synthase (EC 4.1.3.18) | protein | 553 | 46% helix, 17% strand | V5MX36 |
| E | Acetolactate synthase (EC 4.1.3.18) | protein | 555 | 46% helix, 17% strand | V5MX36 |
| F | Acetolactate synthase (EC 4.1.3.18) | protein | 553 | 46% helix, 17% strand | V5MX36 |
| G | Acetolactate synthase (EC 4.1.3.18) | protein | 554 | 46% helix, 17% strand | V5MX36 |
Ligands and binding sites
- TPP · Thiamine diphosphate · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- MG · Magnesium ion · metal · 8 copies · chains A, B, C, D, E, F, G, H
- PG4 · Tetraethylene glycol · additive · 32 copies · chains A, B, D, C, E, F, G, H
- ACT · Acetate ion · additive · chains D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 805 | 0.81 | 0.84 | 98 | PG4 |
| 2 | 400 | 0.77 | 0.87 | 53 | TPP, MG, PG4 |
| 3 | 414 | 0.77 | 0.86 | 52 | TPP, MG |
| 4 | 443 | 0.77 | 0.85 | 57 | PG4, TPP, MG |
| 5 | 428 | 0.77 | 0.86 | 54 | TPP, MG |
Interfaces
11 interfaces between chains.
- C–D · 3691 Ų buried · 70 hydrogen bonds · protein-protein
- A–B · 3689 Ų buried · 74 hydrogen bonds · protein-protein
- G–H · 3680 Ų buried · 77 hydrogen bonds · protein-protein
- E–F · 3655 Ų buried · 71 hydrogen bonds · protein-protein
- B–C · 1296 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 4RJJ · Acetolactate synthase from Bacillus subtilis bound to ThDP - crystal form II · the same entry in another collection · chain E against E, 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 V5MX36
- Elsewhere: RCSB PDB 4RJJ · PDBe 4RJJ · UniProt V5MX36
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