MolNFT v1 · #66929 · protein
Crystal structure of mtbcrp in complex with N6-camp
3I59 · Transcriptional regulator, CRP/FNR family: “Crystal structure of mtbcrp in complex with N6-camp”. X-ray diffraction, 3 ligands (N6R, N6S, CL), 7 pockets (best druggability 0.79). MolNFT v1 #66929 on GenesisL1: 3D structure, binding…
- PDB
- 3I59
- Type
- protein
- Length
- 417 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transcriptional regulator, CRP/FNR family
- UniProt
- O69644
- Ligands
- N6R, N6S, CL
- Pockets
- 7 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transcriptional regulator, CRP/FNR family | protein | 215 | 43% helix, 25% strand | O69644 |
| B | Transcriptional regulator, CRP/FNR family | protein | 202 | 39% helix, 22% strand | O69644 |
Ligands and binding sites
- N6R · (2R)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic monophosphate · ligand · chains A, B
- N6S · (2S)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic monophosphate · ligand · chains A, B
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 632 | 0.79 | 0.84 | 68 | N6R, CL |
| 2 | 919 | 0.76 | 0.79 | 59 | N6S |
| 3 | 79 | 0.49 | 0.82 | 15 | empty |
| 4 | 52 | 0.44 | 0.83 | 11 | empty |
| 5 | 54 | 0.43 | 0.83 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1437 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (engineered).
Compared structures
- 3I59 · Crystal structure of MtbCRP in complex with N6-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 3I59 · PDBe 3I59 · UniProt O69644
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