MolNFT v1 · #39844 · protein
Crystal structure of ornithine carbamoyltransferase complexed with carbamoyl phosphate and L-norvaline from mycobacterium tuberculosis (RV1656) at 2.2 a
2I6U: “Crystal structure of ornithine carbamoyltransferase complexed with carbamoyl phosphate and L-norvaline from…”. X-ray diffraction, 3 ligands (CP, NVA, SO4), 9 pockets (best druggability 0.72). MolNFT v1 #39844 on GenesisL1: 3D…
- PDB
- 2I6U
- Type
- protein
- Length
- 921 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ornithine carbamoyltransferase
- EC
- 2.1.3.3
- UniProt
- P0A5M8
- Ligands
- CP, NVA, SO4
- Pockets
- 9 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Ornithine carbamoyltransferase (EC 2.1.3.3) | protein | 307 | 46% helix, 16% strand | P0A5M8 |
Ligands and binding sites
- CP · Phosphoric acid mono(formamide)ester · ligand · 3 copies · chains A, C, B
- NVA · Norvaline · ligand · 3 copies · chains A, C, B
- SO4 · Sulfate ion · ion · 5 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 69 | 0.72 | 0.97 | 21 | CP, NVA |
| 2 | 323 | 0.70 | 0.84 | 38 | empty |
| 3 | 128 | 0.65 | 0.88 | 32 | CP, NVA |
| 4 | 252 | 0.60 | 0.80 | 25 | empty |
| 5 | 94 | 0.57 | 0.87 | 32 | CP, NVA |
Interfaces
3 interfaces between chains.
- A–B · 1287 Ų buried · 20 hydrogen bonds · protein-protein
- A–C · 1269 Ų buried · 20 hydrogen bonds · protein-protein
- B–C · 1265 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 2I6U · Crystal Structure of Ornithine Carbamoyltransferase complexed with Carbamoyl Phosphate… · 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 P0A5M8
- Elsewhere: RCSB PDB 2I6U · PDBe 2I6U · UniProt P0A5M8
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.