MolNFT v1 · #83593 · protein
Cyclic hexapeptide ckidnc in complex with HIV-1 integrase
3WNF · Gag-pol polyprotein: “Cyclic hexapeptide ckidnc in complex with HIV-1 integrase”. X-ray diffraction, 5 ligands (ACE, CD, SO4), 3 pockets (best druggability 0.54). MolNFT v1 #83593 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3WNF
- Type
- protein
- Length
- 279 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Gag-pol polyprotein; Ckidnc peptide
- UniProt
- P12497
- Ligands
- ACE, CD, SO4, NH2, CL
- Pockets
- 3 · best druggability 0.54
Structure
x-ray diffraction · 3 distinct chains · 51% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Gag-pol polyprotein | protein | 133 | 53% helix, 20% strand | P12497 |
| B | Gag-pol polyprotein | protein | 134 | 51% helix, 20% strand | P12497 |
| C, D | Ckidnc peptide | protein | 6 | 0% helix, 33% strand | — |
Ligands and binding sites
- ACE · Acetyl group · ligand · 2 copies · chains C, D
- CD · Cadmium ion · metal · 4 copies · chains A, B
- SO4 · Sulfate ion · ion · 6 copies · chains A, B
- NH2 · Amino group · ion · 2 copies · chains B, C, A, D
- CL · Chloride ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 169 | 0.54 | 0.79 | 18 | empty |
| 2 | 117 | 0.44 | 0.77 | 24 | empty |
| 3 | 91 | 0.43 | 0.79 | 21 | empty |
Interfaces
5 interfaces between chains.
- A–B · 1521 Ų buried · 17 hydrogen bonds · protein-protein
- A–D · 254 Ų buried · 1 hydrogen bond · protein-protein
- B–C · 249 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 244 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 239 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent, 2 disulfide (covalent ligand, disulfide).
Compared structures
- 3WNF · Cyclic hexapeptide CKIDNC in complex with HIV-1 integrase · 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 3WNF · PDBe 3WNF · UniProt P12497
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