MolNFT v1 · #116401 · protein
Crystal structure of pseudomonas aeruginosa dsba E82I in complex with mips-0000851 (3-[(2-METHYLBENZYL)SULFANYL]-4H-1,2,4-triazol-4-amine)
5DCH · THIOL:DISULFIDE interchange protein dsba: “Crystal structure of pseudomonas aeruginosa dsba E82I in complex with mips-0000851…”. X-ray diffraction, 1 ligand (1YO), 2 pockets (best druggability 0.36). MolNFT v1 #116401 on GenesisL1…
- PDB
- 5DCH
- Type
- protein
- Length
- 187 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- THIOL:DISULFIDE interchange protein dsba
- UniProt
- P0C2B2
- Ligands
- 1YO
- Pockets
- 2 · best druggability 0.36
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | THIOL:DISULFIDE interchange protein dsba | protein | 187 | 52% helix, 14% strand | P0C2B2 |
Ligands and binding sites
- 1YO · 3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine · ligand · chains A
- GOL · Glycerol · additive · 4 copies · chains A
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 82 | 0.36 | 0.75 | 18 | 1YO |
| 2 | 98 | 0.35 | 0.74 | 12 | empty |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 5DCH · Crystal structure of Pseudomonas aeruginosa DsbA E82I in complex with MIPS-0000851… · the same entry in another collection · chain A against A, TM-score 1.00
- P0C2B2 · AlphaFold monomer V2.0 prediction for THIOL:DISULFIDE interchange protein dsba (P0C2B2) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P0C2B2
- Elsewhere: RCSB PDB 5DCH · PDBe 5DCH · UniProt P0C2B2
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