MolNFT v1 · #74411 · protein + RNA
Crystal structure of enhanced macrolide bound to 50S ribosomal subunit
3OW2 · 23S ribosomal RNA: “Crystal structure of enhanced macrolide bound to 50S ribosomal subunit”. X-ray diffraction, 7 ligands (EMK, SR, MG), 20 pockets (best druggability 0.90). MolNFT v1 #74411 on GenesisL1: 3D structure, binding sites…
- PDB
- 3OW2
- Type
- protein + RNA
- Length
- 6,577 residues
- Chains
- 30
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 23S ribosomal RNA; 5S ribosomal RNA; 50S ribosomal protein L2P; 50S ribosomal protein…
- UniProt
- P20276, P20279, P12735, P14124, P14135, P12743, P15825, P29198, P22450, P12737, P14123, P12733, P14119, P12734, P10970, P12732, P10972, P14116, P10971, P14121, P18138, P12736, P32410, P22452, P32411
- Ligands
- EMK, SR, MG, NA, CD, K, CL
- Pockets
- 20 · best druggability 0.90
Structure
x-ray diffraction · 30 distinct chains · 29% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| 0 | 23S ribosomal RNA | rna | 2754 | — | — |
| 9 | 5S ribosomal RNA | rna | 122 | — | — |
| A | 50S ribosomal protein L2P | protein | 237 | 12% helix, 24% strand | P20276 |
| B | 50S ribosomal protein L3P | protein | 337 | 14% helix, 34% strand | P20279 |
| C | 50S ribosomal protein L4P | protein | 246 | 33% helix, 14% strand | P12735 |
| D | 50S ribosomal protein L5P | protein | 140 | 26% helix, 23% strand | P14124 |
| E | 50S ribosomal protein L6P | protein | 172 | 23% helix, 41% strand | P14135 |
| F | 50S ribosomal protein L7AE | protein | 119 | 45% helix, 13% strand | P12743 |
| G | 50S ribosomal protein L10E | protein | 29 | 79% helix, 0% strand | P15825 |
| H | 50S ribosomal protein L10E | protein | 156 | 18% helix, 28% strand | — |
| I | 50S ribosomal protein L13P | protein | 142 | 37% helix, 15% strand | P29198 |
| J | 50S ribosomal protein L14P | protein | 132 | 6% helix, 39% strand | P22450 |
| K | 50S ribosomal protein L15P | protein | 145 | 21% helix, 16% strand | P12737 |
| L | 50S ribosomal protein L15E | protein | 194 | 34% helix, 13% strand | — |
| M | 50S ribosomal protein L18P | protein | 186 | 39% helix, 13% strand | P14123 |
| N | 50S ribosomal protein L18E | protein | 115 | 43% helix, 23% strand | P12733 |
| O | 50S ribosomal protein L19E | protein | 143 | 59% helix, 4% strand | P14119 |
| P | 50S ribosomal protein L21E | protein | 95 | 14% helix, 32% strand | P12734 |
| Q | 50S ribosomal protein L22P | protein | 150 | 33% helix, 31% strand | P10970 |
| R | 50S ribosomal protein L23P | protein | 81 | 36% helix, 31% strand | P12732 |
| S | 50S ribosomal protein L24P | protein | 119 | 29% helix, 29% strand | P10972 |
| T | 50S ribosomal protein L24E | protein | 53 | 21% helix, 19% strand | P14116 |
| U | 50S ribosomal protein L29P | protein | 65 | 72% helix, 0% strand | P10971 |
| V | 50S ribosomal protein L30P | protein | 154 | 39% helix, 15% strand | P14121 |
| W | 50S ribosomal protein L31E | protein | 82 | 43% helix, 28% strand | P18138 |
| X | 50S ribosomal protein L32E | protein | 142 | 23% helix, 12% strand | P12736 |
| Y | 50S ribosomal protein L37AE | protein | 73 | 32% helix, 18% strand | — |
| Z | 50S ribosomal protein L37E | protein | 56 | 13% helix, 16% strand | P32410 |
| 1 | 50S ribosomal protein L39E | protein | 46 | 39% helix, 0% strand | P22452 |
| 2 | 50S ribosomal protein L44E | protein | 92 | 13% helix, 33% strand | P32411 |
Ligands and binding sites
- EMK · (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-[(3,4,6-trideoxy-3-{[3-(1-{(1S,2R)-1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl)propyl](methyl)amino}-beta-D-xylo-hexopyranosyl)oxy]-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside · ligand · chains 0, Q
- SR · Strontium ion · metal · 98 copies · chains 0, H, L, S, K, 2, B, Z, 9, X, I, Q, A, F, R
- MG · Magnesium ion · metal · 61 copies · chains 0, A, C, Q, L, R, B, V, X, 2, O, 9, J, K, S
- NA · Sodium ion · metal · 26 copies · chains 0, B, 1, X, S, L, C, 9, I, P, Q
- CD · Cadmium ion · metal · 4 copies · chains T, Y, Z, 2
- K · Potassium ion · metal · chains 0
- CL · Chloride ion · ion · 13 copies · chains 0, J, K, X, A, D, M, E, I, L, N, Q
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 | 1036 | 0.90 | 0.92 | 97 | MG, SR |
| 2 | 1142 | 0.87 | 0.89 | 119 | empty |
| 3 | 904 | 0.86 | 0.89 | 78 | MG, SR |
| 4 | 593 | 0.85 | 0.91 | 71 | SR, CL |
| 5 | 636 | 0.85 | 0.90 | 64 | CL, SR |
Interfaces
54 interfaces between chains.
- 0–B · 7452 Ų buried · 231 hydrogen bonds · protein-nucleic
- 0–L · 6947 Ų buried · 193 hydrogen bonds · protein-nucleic
- 0–A · 6271 Ų buried · 179 hydrogen bonds · protein-nucleic
- 0–C · 5577 Ų buried · 139 hydrogen bonds · protein-nucleic
- 0–O · 4372 Ų buried · 131 hydrogen bonds · protein-nucleic
Compared structures
- 3OW2 · Crystal Structure of Enhanced Macrolide Bound to 50S Ribosomal Subunit · the same entry in another collection · chain 0 against 0, 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 P20276
- Every structure of UniProt P20279
- Every structure of UniProt P12735
- Every structure of UniProt P14124
- Every structure of UniProt P14135
- Every structure of UniProt P12743
- Every structure of UniProt P15825
- Every structure of UniProt P29198
- Every structure of UniProt P22450
- Every structure of UniProt P12737
- Every structure of UniProt P14123
- Every structure of UniProt P12733
- Every structure of UniProt P14119
- Every structure of UniProt P12734
- Every structure of UniProt P10970
- Every structure of UniProt P12732
- Every structure of UniProt P10972
- Every structure of UniProt P14116
- Every structure of UniProt P10971
- Every structure of UniProt P14121
- Every structure of UniProt P18138
- Every structure of UniProt P12736
- Every structure of UniProt P32410
- Every structure of UniProt P22452
- Every structure of UniProt P32411
- Elsewhere: RCSB PDB 3OW2 · PDBe 3OW2 · UniProt P20276 · UniProt P20279 · UniProt P12735 · UniProt P14124 · UniProt P14135 · UniProt P12743 · UniProt P15825 · UniProt P29198 · UniProt P22450 · UniProt P12737 · UniProt P14123 · UniProt P12733 · UniProt P14119 · UniProt P12734 · UniProt P10970 · UniProt P12732 · UniProt P10972 · UniProt P14116 · UniProt P10971 · UniProt P14121 · UniProt P18138 · UniProt P12736 · UniProt P32410 · UniProt P22452 · UniProt P32411
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