MolNFT v1 · #85127 · protein
CRP(CAP) from myco. tuberculosis, with camp
4A2U · Probable transcriptional regulatory protein (probably crp/…: “CRP(CAP) from myco. tuberculosis, with camp”. X-ray diffraction, 1 ligand (CMP), 20 pockets (best druggability 0.86). MolNFT v1 #85127 on GenesisL1: 3D structure, binding…
- PDB
- 4A2U
- Type
- protein
- Length
- 1,780 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable transcriptional regulatory protein (probably crp/ fnr-family)
- UniProt
- O69644
- Ligands
- CMP
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 4 distinct chains · 40% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, E, G | Probable transcriptional regulatory protein (probably crp/ fnr-family) | protein | 224 | 40% helix, 22% strand | O69644 |
| D | Probable transcriptional regulatory protein (probably crp/ fnr-family) | protein | 208 | 37% helix, 20% strand | O69644 |
| F | Probable transcriptional regulatory protein (probably crp/ fnr-family) | protein | 225 | 42% helix, 25% strand | O69644 |
| H | Probable transcriptional regulatory protein (probably crp/ fnr-family) | protein | 227 | 40% helix, 24% strand | O69644 |
Ligands and binding sites
- CMP · Adenosine-3',5'-cyclic-monophosphate · ligand · 8 copies · chains A, B, C, D, E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1102 | 0.86 | 0.87 | 106 | CMP |
| 2 | 1107 | 0.85 | 0.86 | 123 | CMP |
| 3 | 598 | 0.80 | 0.86 | 54 | CMP |
| 4 | 469 | 0.79 | 0.87 | 80 | CMP |
| 5 | 430 | 0.79 | 0.87 | 52 | CMP |
Interfaces
15 interfaces between chains.
- A–B · 1965 Ų buried · 20 hydrogen bonds · protein-protein
- C–D · 1958 Ų buried · 15 hydrogen bonds · protein-protein
- E–F · 1919 Ų buried · 12 hydrogen bonds · protein-protein
- G–H · 1847 Ų buried · 14 hydrogen bonds · protein-protein
- A–C · 701 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 4A2U · CRP(CAP) from Myco. Tuberculosis, with cAMP · 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 O69644
- Elsewhere: RCSB PDB 4A2U · PDBe 4A2U · UniProt O69644
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