MolNFT v1 · #39986 · protein
Crystal structure of K103N/Y181C mutant HIV-1 reverse transcriptase (rt) in complex with nonnucleoside inhibitor hby 097
2IC3 · Reverse TRANSCRIPTASE/RIBONUCLEASE H (P66 rt): “Crystal structure of K103N/Y181C mutant HIV-1 reverse transcriptase (rt) in complex with nonnucleoside…”. X-ray diffraction, 2 ligands (HBY, MN), 16 pockets (best druggability 0.79).…
- PDB
- 2IC3
- Type
- protein
- Length
- 985 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Reverse TRANSCRIPTASE/RIBONUCLEASE H (P66 rt); Reverse TRANSCRIPTASE/RIBONUCLEASE H (P51…
- EC
- 2.7.7.49
- UniProt
- P03366
- Ligands
- HBY, MN
- Pockets
- 16 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 29% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Reverse TRANSCRIPTASE/RIBONUCLEASE H (P66 rt) (EC 2.7.7.49) | protein | 558 | 29% helix, 17% strand | P03366 |
| B | Reverse TRANSCRIPTASE/RIBONUCLEASE H (P51 rt) (EC 2.7.7.49) | protein | 427 | 29% helix, 15% strand | P03366 |
Ligands and binding sites
- HBY · (S)-4-isopropoxycarbonyl-6-methoxy-3-methylthiomethyl-3,4-dihydroquinoxalin-2(1H)-thione · ligand · chains A
- MN · Manganese (II) ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1141 | 0.79 | 0.81 | 102 | empty |
| 2 | 702 | 0.78 | 0.82 | 75 | HBY |
| 3 | 770 | 0.76 | 0.80 | 78 | empty |
| 4 | 226 | 0.64 | 0.83 | 30 | empty |
| 5 | 403 | 0.63 | 0.77 | 64 | empty |
Interfaces
1 interface between chains.
- A–B · 2736 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 2IC3 · Crystal Structure of K103N/Y181C Mutant HIV-1 Reverse Transcriptase (RT) in Complex with… · 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 2IC3 · PDBe 2IC3 · UniProt P03366
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