MolNFT v1 · #122669 · protein + RNA
Crystal structure of the 30S ribosomal subunit from thermus thermophilus in complex with the GE81112 peptide antibiotic
5IWA · 30S ribosomal protein S2: “Crystal structure of the 30S ribosomal subunit from thermus thermophilus in complex with the GE81112 peptide…”. X-ray diffraction, 3 ligands (6EK, MG, ZN), 20 pockets (best druggability 0.85). MolNFT v1…
- PDB
- 5IWA
- Type
- protein + RNA
- Length
- 3,907 residues
- Chains
- 21
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 30S ribosomal protein S2; 30S ribosomal protein S3; 30S ribosomal protein S4; 30S…
- UniProt
- P80371, P80372, P80373, Q5SHQ5, Q5SLP8, P17291, Q5SHQ2, P80374, Q5SHN7, P80376, Q5SHN3, P80377, Q5SHQ1, Q5SJ76, Q5SJH3, Q5SHP7, Q5SLQ0, Q5SHP2, P80380, Q5SIH3
- Ligands
- 6EK, MG, ZN
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 21 distinct chains · 36% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | 30S ribosomal protein S2 | protein | 225 | 51% helix, 15% strand | P80371 |
| C | 30S ribosomal protein S3 | protein | 206 | 39% helix, 33% strand | P80372 |
| D | 30S ribosomal protein S4 | protein | 208 | 38% helix, 10% strand | P80373 |
| E | 30S ribosomal protein S5 | protein | 157 | 27% helix, 36% strand | Q5SHQ5 |
| F | 30S ribosomal protein S6 | protein | 101 | 28% helix, 43% strand | Q5SLP8 |
| G | 30S ribosomal protein S7 | protein | 155 | 50% helix, 6% strand | P17291 |
| H | 30S ribosomal protein S8 | protein | 138 | 28% helix, 33% strand | Q5SHQ2 |
| I | 30S ribosomal protein S9 | protein | 127 | 30% helix, 21% strand | P80374 |
| J | 30S ribosomal protein S10 | protein | 99 | 16% helix, 45% strand | Q5SHN7 |
| K | 30S ribosomal protein S11 | protein | 115 | 24% helix, 27% strand | P80376 |
| L | 30S ribosomal protein S12 | protein | 124 | 9% helix, 27% strand | Q5SHN3 |
| M | 30S ribosomal protein S13 | protein | 125 | 50% helix, 3% strand | P80377 |
| N | 30S ribosomal protein S14 type Z | protein | 60 | 28% helix, 12% strand | Q5SHQ1 |
| O | 30S ribosomal protein S15 | protein | 88 | 74% helix, 0% strand | Q5SJ76 |
| P | 30S ribosomal protein S16 | protein | 85 | 21% helix, 29% strand | Q5SJH3 |
| Q | 30S ribosomal protein S17 | protein | 104 | 13% helix, 45% strand | Q5SHP7 |
| R | 30S ribosomal protein S18 | protein | 71 | 38% helix, 8% strand | Q5SLQ0 |
| S | 30S ribosomal protein S19 | protein | 83 | 25% helix, 16% strand | Q5SHP2 |
| T | 30S ribosomal protein S20 | protein | 103 | 69% helix, 0% strand | P80380 |
| V | 30S ribosomal protein thx | protein | 24 | 29% helix, 0% strand | Q5SIH3 |
| A | 16S ribosomal RNA | rna | 1509 | — | — |
Ligands and binding sites
- 6EK · (2S,3S)-2-{[(2S)-3-(2-amino-1H-imidazol-5-yl)-2-{[(2S,4S)-5-(carbamoyloxy)-4-hydroxy-2-({[(2S,3S)-3-hydroxypiperidin-2-yl]carbonyl}amino)pentanoyl]amino}propanoyl]amino}-3-(2-chloro-1H-imidazol-5-yl)-3-hydroxypropanoic acid · ligand · chains M, A
- MG · Magnesium ion · metal · 204 copies · chains B, E, H, K, A, O, S, D, C, N, V, J, M, L, P, I, T, G
- ZN · Zinc ion · metal · 2 copies · chains D, N
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 | 1076 | 0.85 | 0.86 | 64 | empty |
| 2 | 711 | 0.83 | 0.88 | 61 | MG |
| 3 | 753 | 0.83 | 0.87 | 81 | MG |
| 4 | 1182 | 0.83 | 0.84 | 88 | MG |
| 5 | 754 | 0.82 | 0.86 | 54 | MG |
Interfaces
41 interfaces between chains.
- D–A · 3357 Ų buried · 108 hydrogen bonds · protein-nucleic
- L–A · 3191 Ų buried · 82 hydrogen bonds · protein-nucleic
- I–A · 3125 Ų buried · 71 hydrogen bonds · protein-nucleic
- T–A · 2945 Ų buried · 69 hydrogen bonds · protein-nucleic
- Q–A · 2828 Ų buried · 60 hydrogen bonds · protein-nucleic
Compared structures
- 5IWA · Crystal structure of the 30S ribosomal subunit from Thermus thermophilus in complex with… · the same entry in another collection · chain B against B, 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 P80371
- Every structure of UniProt P80372
- Every structure of UniProt P80373
- Every structure of UniProt Q5SHQ5
- Every structure of UniProt Q5SLP8
- Every structure of UniProt P17291
- Every structure of UniProt Q5SHQ2
- Every structure of UniProt P80374
- Every structure of UniProt Q5SHN7
- Every structure of UniProt P80376
- Every structure of UniProt Q5SHN3
- Every structure of UniProt P80377
- Every structure of UniProt Q5SHQ1
- Every structure of UniProt Q5SJ76
- Every structure of UniProt Q5SJH3
- Every structure of UniProt Q5SHP7
- Every structure of UniProt Q5SLQ0
- Every structure of UniProt Q5SHP2
- Every structure of UniProt P80380
- Every structure of UniProt Q5SIH3
- Elsewhere: RCSB PDB 5IWA · PDBe 5IWA · UniProt P80371 · UniProt P80372 · UniProt P80373 · UniProt Q5SHQ5 · UniProt Q5SLP8 · UniProt P17291 · UniProt Q5SHQ2 · UniProt P80374 · UniProt Q5SHN7 · UniProt P80376 · UniProt Q5SHN3 · UniProt P80377 · UniProt Q5SHQ1 · UniProt Q5SJ76 · UniProt Q5SJH3 · UniProt Q5SHP7 · UniProt Q5SLQ0 · UniProt Q5SHP2 · UniProt P80380 · UniProt Q5SIH3
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