MolNFT v1 · #159437 · protein
Structure of aedes aegypti OBP22 in the complex with arachidic acid
6OPB · AAEL005772-pa: “Structure of aedes aegypti OBP22 in the complex with arachidic acid”. X-ray diffraction, 1 ligand (DCR), 20 pockets (best druggability 0.82). MolNFT v1 #159437 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6OPB
- Type
- protein
- Length
- 1,089 residues
- Chains
- 9
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- AAEL005772-pa
- UniProt
- Q1HRL7
- Ligands
- DCR
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 3 distinct chains · 59% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| E, F, I | AAEL005772-pa | protein | 120 | 66% helix, 3% strand | Q1HRL7 |
| A, C, G | AAEL005772-pa | protein | 121 | 55% helix, 8% strand | Q1HRL7 |
| B, D, H | AAEL005772-pa | protein | 122 | 56% helix, 8% strand | Q1HRL7 |
Ligands and binding sites
- DCR · icosanoic acid · ligand · 3 copies · chains E, F, I
- DMS · Dimethyl sulfoxide · additive · 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, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 218 | 0.82 | 0.95 | 30 | DCR |
| 2 | 232 | 0.79 | 0.92 | 35 | DCR |
| 3 | 180 | 0.78 | 0.93 | 31 | DCR |
| 4 | 67 | 0.75 | 0.99 | 23 | empty |
| 5 | 66 | 0.74 | 0.98 | 18 | empty |
Interfaces
10 interfaces between chains.
- A–B · 1257 Ų buried · 16 hydrogen bonds · protein-protein
- C–D · 1243 Ų buried · 20 hydrogen bonds · protein-protein
- G–H · 1200 Ų buried · 13 hydrogen bonds · protein-protein
- E–B · 568 Ų buried · 7 hydrogen bonds · protein-protein
- F–D · 545 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 27 disulfide (disulfide).
Compared structures
- 6OPB · Structure of Aedes aegypti OBP22 in the complex with arachidic acid · the same entry in another collection · chain E against E, 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 Q1HRL7
- Elsewhere: RCSB PDB 6OPB · PDBe 6OPB · UniProt Q1HRL7
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