MolNFT v1 · #21412 · protein
Crystal structure of HIV-1 reverse transcriptase (rt) in complex with janssen-R120394.
1S9G · Pol polyprotein [contains: reverse transcriptase]: “Crystal structure of HIV-1 reverse transcriptase (rt) in complex with janssen-R120394.”. X-ray diffraction, 1 ligand (ABZ), 20 pockets (best druggability 0.74). MolNFT v1 #21412 on…
- PDB
- 1S9G
- Type
- protein
- Length
- 968 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pol polyprotein [contains: reverse transcriptase]
- EC
- 2.7.7.49
- UniProt
- P03366
- Ligands
- ABZ
- Pockets
- 20 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pol polyprotein [contains: reverse transcriptase] (EC 2.7.7.49) | protein | 543 | 30% helix, 22% strand | P03366 |
| B | Pol polyprotein [contains: reverse transcriptase] (EC 2.7.7.49) | protein | 425 | 32% helix, 18% strand | P03366 |
Ligands and binding sites
- ABZ · 4-[4-amino-6-(5-chloro-1H-indol-4-ylmethyl)-[1,3,5]triazin-2-ylamino]-benzonitrile · ligand · chains A, B
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 | 558 | 0.74 | 0.82 | 50 | empty |
| 2 | 700 | 0.73 | 0.79 | 62 | empty |
| 3 | 690 | 0.73 | 0.79 | 48 | empty |
| 4 | 503 | 0.72 | 0.81 | 58 | ABZ |
| 5 | 306 | 0.67 | 0.82 | 40 | empty |
Interfaces
1 interface between chains.
- A–B · 2484 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 1S9G · Crystal structure of HIV-1 reverse transcriptase (rt) in complex with janssen-R120394. · 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 1S9G · PDBe 1S9G · UniProt P03366
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