MolNFT v1 · #22082 · protein
Crystal structure of HIV-1 reverse transcriptase (rt) in complex with janssen-R185545
1SUQ: “Crystal structure of HIV-1 reverse transcriptase (rt) in complex with janssen-R185545”. X-ray diffraction, 2 ligands (185, MG), 20 pockets (best druggability 0.81). MolNFT v1 #22082 on GenesisL1: 3D structure, binding sites and…
- PDB
- 1SUQ
- Type
- protein
- Length
- 979 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Reverse transcriptase
- EC
- 2.7.7.49
- UniProt
- P03366
- Ligands
- 185, MG
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 30% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Reverse transcriptase (EC 2.7.7.49) | protein | 552 | 31% helix, 21% strand | P03366 |
| B | Reverse transcriptase (EC 2.7.7.49) | protein | 427 | 30% helix, 19% strand | P03366 |
Ligands and binding sites
- 185 · (6-[4-(aminomethyl)-2,6-dimethylphenoxy]-2-{[4-(aminomethyl)phenyl]amino}-5-bromopyrimidin-4-yl)methanol · ligand · chains A, B
- MG · Magnesium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1118 | 0.81 | 0.82 | 97 | 185 |
| 2 | 893 | 0.74 | 0.78 | 63 | empty |
| 3 | 414 | 0.68 | 0.80 | 34 | empty |
| 4 | 286 | 0.66 | 0.82 | 37 | empty |
| 5 | 277 | 0.63 | 0.80 | 38 | empty |
Interfaces
1 interface between chains.
- A–B · 2505 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 1SUQ · Crystal structure of HIV-1 reverse transcriptase (rt) in complex with janssen-R185545 · 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 P03366
- Elsewhere: RCSB PDB 1SUQ · PDBe 1SUQ · UniProt P03366
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