MolNFT v1 · #161056 · protein + DNA
Crystal structure of putative marr family transcriptional regulator from listeria monocytogenes complexed with 26MER DNA
6Q2B: “Crystal structure of putative marr family transcriptional regulator from listeria monocytogenes complexed…”. X-ray diffraction, 9 pockets (best druggability 0.84). MolNFT v1 #161056 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6Q2B
- Type
- protein + DNA
- Length
- 352 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Marr family transcriptional regulator; DNA (26-mer)
- UniProt
- A0A418S1M8
- Pockets
- 9 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 65% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Marr family transcriptional regulator | protein | 150 | 65% helix, 7% strand | A0A418S1M8 |
| C, D | DNA (26-mer) | dna | 26 | — | — |
Ligands and binding sites
- ACY · Acetic acid · additive · 2 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 390 | 0.84 | 0.92 | 42 | empty |
| 2 | 76 | 0.70 | 0.95 | 19 | empty |
| 3 | 72 | 0.68 | 0.94 | 18 | empty |
| 4 | 488 | 0.66 | 0.78 | 43 | empty |
| 5 | 297 | 0.59 | 0.78 | 32 | empty |
Interfaces
6 interfaces between chains.
- A–B · 3492 Ų buried · 33 hydrogen bonds · protein-protein
- C–D · 1189 Ų buried · 116 hydrogen bonds · nucleic-nucleic
- A–C · 728 Ų buried · 14 hydrogen bonds · protein-nucleic
- B–D · 696 Ų buried · 16 hydrogen bonds · protein-nucleic
- A–D · 579 Ų buried · 12 hydrogen bonds · protein-nucleic
Modifications
Observed in the structure: 4 modified (engineered).
Compared structures
- 6Q2B · Crystal Structure of Putative MarR Family Transcriptional Regulator from Listeria… · 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 A0A418S1M8
- Elsewhere: RCSB PDB 6Q2B · PDBe 6Q2B · UniProt A0A418S1M8
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