MolNFT v1 · #67730 · protein
The crystal structure of ornithine acetyltransferase from mycobacterium tuberculosis (RV1653) at 1.7 a
3IT4 · Arginine biosynthesis bifunctional protein argj alpha chain: “The crystal structure of ornithine acetyltransferase from mycobacterium tuberculosis (RV1653) at 1.7 a”. X-ray diffraction, 1 ligand (BEZ), 5 pockets (best druggability…
- PDB
- 3IT4
- Type
- protein
- Length
- 786 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Arginine biosynthesis bifunctional protein argj alpha chain; Arginine biosynthesis…
- EC
- 2.3.1.35, 2.3.1.1
- UniProt
- P63571
- Ligands
- BEZ
- Pockets
- 5 · best druggability 0.69
Structure
x-ray diffraction · 3 distinct chains · 37% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Arginine biosynthesis bifunctional protein argj alpha chain (EC 2.3.1.35) | protein | 193 | 31% helix, 26% strand | P63571 |
| B | Arginine biosynthesis bifunctional protein argj beta chain (EC 2.3.1.1) | protein | 202 | 40% helix, 24% strand | P63571 |
| D | Arginine biosynthesis bifunctional protein argj beta chain (EC 2.3.1.1) | protein | 198 | 39% helix, 24% strand | P63571 |
Ligands and binding sites
- BEZ · Benzoic acid · ligand · chains C
- GOL · Glycerol · additive · 3 copies · chains A, B, D, C
- ACT · Acetate ion · additive · 2 copies · chains B, C, A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 531 | 0.69 | 0.79 | 62 | GOL |
| 2 | 203 | 0.59 | 0.81 | 34 | ACT |
| 3 | 195 | 0.57 | 0.81 | 30 | ACT |
| 4 | 66 | 0.45 | 0.82 | 21 | empty |
| 5 | 69 | 0.40 | 0.79 | 20 | empty |
Interfaces
5 interfaces between chains.
- A–B · 2790 Ų buried · 51 hydrogen bonds · protein-protein
- C–D · 2780 Ų buried · 54 hydrogen bonds · protein-protein
- B–D · 1021 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 629 Ų buried · 8 hydrogen bonds · protein-protein
- A–D · 534 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 3IT4 · The Crystal Structure of Ornithine Acetyltransferase from Mycobacterium tuberculosis… · 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 P63571
- Elsewhere: RCSB PDB 3IT4 · PDBe 3IT4 · UniProt P63571
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