MolNFT v1 · #101888 · protein
HIV-1 integrase catalytic core domain complexed with allosteric inhibitor (2S)-tert-BUTOXY[6-(5-chloro-1H-benzimidazol-2-yl)-2,5- dimethyl-4-phenylpyridin-3-YL]ETHANOIC acid
4O5B: “HIV-1 integrase catalytic core domain complexed with allosteric inhibitor…”. X-ray diffraction, 2 ligands (LF9, SO4). MolNFT v1 #101888 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4O5B
- Type
- protein
- Length
- 141 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Integrase
- UniProt
- P12497
- Ligands
- LF9, SO4
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Integrase | protein | 141 | 48% helix, 22% strand | P12497 |
Ligands and binding sites
- LF9 · (2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Modifications
Observed in the structure: 2 modified (nonstandard).
Compared structures
- 4O5B · HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor… · 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 P12497
- Elsewhere: RCSB PDB 4O5B · PDBe 4O5B · UniProt P12497
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