MolNFT v1 · #110073 · protein + DNA + RNA
Crystal structure of T. aquaticus transcription initiation complex containing bubble promoter and RNA
4XLN · DNA-directed RNA polymerase subunit alpha: “Crystal structure of T. aquaticus transcription initiation complex containing bubble promoter and RNA”. X-ray diffraction, 2 ligands (ZN, MG), 20 pockets (best druggability 0.87). MolNFT…
- PDB
- 4XLN
- Type
- protein + DNA + RNA
- Length
- 7,064 residues
- Chains
- 18
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA-directed RNA polymerase subunit alpha; DNA-directed RNA polymerase subunit beta…
- EC
- 2.7.7.6
- UniProt
- Q9KWU8, Q9KWU7, Q9KWU6, Q9EVV4, Q9EZJ8
- Ligands
- ZN, MG
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 10 distinct chains · 35% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, G, H | DNA-directed RNA polymerase subunit alpha (EC 2.7.7.6) | protein | 227 | 22% helix, 32% strand | Q9KWU8 |
| C, I | DNA-directed RNA polymerase subunit beta (EC 2.7.7.6) | protein | 1112 | 25% helix, 22% strand | Q9KWU7 |
| D | DNA-directed RNA polymerase subunit beta' (EC 2.7.7.6) | protein | 1490 | 35% helix, 20% strand | Q9KWU6 |
| E, K | DNA-directed RNA polymerase subunit omega (EC 2.7.7.6) | protein | 93 | 48% helix, 9% strand | Q9EVV4 |
| F, L | RNA polymerase sigma factor siga | protein | 347 | 63% helix, 2% strand | Q9EZJ8 |
| J | DNA-directed RNA polymerase subunit beta' (EC 2.7.7.6) | protein | 1367 | 38% helix, 18% strand | Q9KWU6 |
| O, R | DNA (48-mer) | dna | 48 | — | — |
| P | DNA (48-mer) | dna | 48 | — | — |
| Q, T | RNA (5'-D(P*UP*CP*GP*A)-3') | rna | 4 | — | — |
| S | DNA (48-mer) | dna | 43 | — | — |
Ligands and binding sites
- ZN · Zinc ion · metal · 4 copies · chains D, J
- MG · Magnesium ion · metal · 2 copies · chains D, Q, J, T
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1095 | 0.87 | 0.89 | 136 | empty |
| 2 | 982 | 0.87 | 0.88 | 92 | empty |
| 3 | 1074 | 0.87 | 0.88 | 94 | empty |
| 4 | 893 | 0.86 | 0.89 | 95 | empty |
| 5 | 786 | 0.86 | 0.89 | 93 | empty |
Interfaces
47 interfaces between chains.
- I–J · 8810 Ų buried · 124 hydrogen bonds · protein-protein
- C–D · 8762 Ų buried · 122 hydrogen bonds · protein-protein
- D–F · 4080 Ų buried · 43 hydrogen bonds · protein-protein
- J–L · 4064 Ų buried · 42 hydrogen bonds · protein-protein
- I–L · 2638 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 4XLN · Crystal structure of T. aquaticus transcription initiation complex containing bubble… · the same entry in another collection · chain T against T, 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 Q9KWU8
- Every structure of UniProt Q9KWU7
- Every structure of UniProt Q9KWU6
- Every structure of UniProt Q9EVV4
- Every structure of UniProt Q9EZJ8
- Elsewhere: RCSB PDB 4XLN · PDBe 4XLN · UniProt Q9KWU8 · UniProt Q9KWU7 · UniProt Q9KWU6 · UniProt Q9EVV4 · UniProt Q9EZJ8
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