MolNFT v1 · #106517 · protein
Structure of mycobacterium tuberculosis nadd in complex with NADP
4S1O · Probable nicotinate-nucleotide adenylyltransferase: “Structure of mycobacterium tuberculosis nadd in complex with NADP”. X-ray diffraction, 2 ligands (NAP, CL), 7 pockets (best druggability 0.58). MolNFT v1 #106517 on GenesisL1: 3D…
- PDB
- 4S1O
- Type
- protein
- Length
- 346 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable nicotinate-nucleotide adenylyltransferase
- EC
- 2.7.7.18
- UniProt
- I6X474
- Ligands
- NAP, CL
- Pockets
- 7 · best druggability 0.58
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Probable nicotinate-nucleotide adenylyltransferase (EC 2.7.7.18) | protein | 175 | 44% helix, 21% strand | I6X474 |
| B | Probable nicotinate-nucleotide adenylyltransferase (EC 2.7.7.18) | protein | 171 | 44% helix, 22% strand | I6X474 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 342 | 0.58 | 0.76 | 45 | NAP |
| 2 | 344 | 0.57 | 0.76 | 44 | NAP |
| 3 | 188 | 0.54 | 0.79 | 40 | CL |
| 4 | 77 | 0.33 | 0.74 | 15 | empty |
| 5 | 61 | 0.31 | 0.76 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 630 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4S1O · Structure of Mycobacterium tuberculosis NadD in complex with NADP · 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 I6X474
- Elsewhere: RCSB PDB 4S1O · PDBe 4S1O · UniProt I6X474
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