MolNFT v1 · #164988 · protein
Structure in P3212 form of the PBP/SBP moaa in complex with glucopinic acid from A.TUMEFACIEN R10
6TFS · ABC transporter substrate-binding protein: “Structure in P3212 form of the PBP/SBP moaa in complex with glucopinic acid from A.TUMEFACIEN R10”. X-ray diffraction, 3 ligands (N7T, SO4, CL), 9 pockets (best druggability 0.81). MolNFT…
- PDB
- 6TFS
- Type
- protein
- Length
- 986 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ABC transporter substrate-binding protein
- UniProt
- O50271
- Ligands
- N7T, SO4, CL
- Pockets
- 9 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 31% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | ABC transporter substrate-binding protein | protein | 493 | 31% helix, 26% strand | O50271 |
Ligands and binding sites
- N7T · (2~{S})-2-[[(3~{S},4~{R},5~{R})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 14 copies · chains A, B
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 181 | 0.81 | 0.96 | 49 | N7T |
| 2 | 177 | 0.80 | 0.96 | 46 | N7T, CL |
| 3 | 715 | 0.74 | 0.80 | 74 | SO4 |
| 4 | 684 | 0.74 | 0.80 | 71 | SO4 |
| 5 | 92 | 0.56 | 0.85 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 737 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 modified (engineered).
Compared structures
- 6TFS · Structure in P3212 form of the PBP/SBP MoaA in complex with glucopinic acid from… · 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 O50271
- Elsewhere: RCSB PDB 6TFS · PDBe 6TFS · UniProt O50271
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