MolNFT v1 · #106115 · protein
Crystal structure of nicotinate mononucleotide adenylyltransferase from mycobacterium tuberculosis
4RPI · Nicotinate-nucleotide adenylyltransferase: “Crystal structure of nicotinate mononucleotide adenylyltransferase from mycobacterium tuberculosis”. X-ray diffraction, 18 pockets (best druggability 0.82). MolNFT v1 #106115 on GenesisL1…
- PDB
- 4RPI
- Type
- protein
- Length
- 775 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nicotinate-nucleotide adenylyltransferase
- EC
- 2.7.7.18
- UniProt
- W6GSY1
- Pockets
- 18 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 47% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nicotinate-nucleotide adenylyltransferase (EC 2.7.7.18) | protein | 194 | 45% helix, 19% strand | W6GSY1 |
| B | Nicotinate-nucleotide adenylyltransferase (EC 2.7.7.18) | protein | 194 | 48% helix, 19% strand | W6GSY1 |
| C | Nicotinate-nucleotide adenylyltransferase (EC 2.7.7.18) | protein | 192 | 49% helix, 19% strand | W6GSY1 |
| D | Nicotinate-nucleotide adenylyltransferase (EC 2.7.7.18) | protein | 195 | 45% helix, 18% strand | W6GSY1 |
Ligands and binding sites
- DMS · Dimethyl sulfoxide · additive · 7 copies · chains A, D, B, C
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · 4 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1134 | 0.82 | 0.83 | 93 | EPE |
| 2 | 427 | 0.67 | 0.79 | 46 | empty |
| 3 | 450 | 0.64 | 0.77 | 46 | empty |
| 4 | 324 | 0.64 | 0.80 | 41 | empty |
| 5 | 414 | 0.62 | 0.77 | 46 | empty |
Interfaces
4 interfaces between chains.
- B–D · 959 Ų buried · 13 hydrogen bonds · protein-protein
- A–C · 935 Ų buried · 9 hydrogen bonds · protein-protein
- A–D · 557 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 552 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4RPI · Crystal Structure of Nicotinate Mononucleotide Adenylyltransferase from Mycobacterium… · 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 W6GSY1
- Elsewhere: RCSB PDB 4RPI · PDBe 4RPI · UniProt W6GSY1
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