MolNFT v1 · #100338 · protein
Crystal structure of pantothenate synthetase in complex with 2-(5- methoxy-2-(4-(TRIFLUOROMETHYL)BENZYLSULFONYLCARBAMOYL)-1H-indol-1- YL)ACETIC acid
4MUK: “Crystal structure of pantothenate synthetase in complex with 2-(5…”. X-ray diffraction, 1 ligand (2DV), 3 pockets (best druggability 0.78). MolNFT v1 #100338 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4MUK
- Type
- protein
- Length
- 546 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pantothenate synthetase
- EC
- 6.3.2.1
- UniProt
- P0A5R0
- Ligands
- 2DV
- Pockets
- 3 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pantothenate synthetase (EC 6.3.2.1) | protein | 274 | 42% helix, 24% strand | P0A5R0 |
| B | Pantothenate synthetase (EC 6.3.2.1) | protein | 272 | 42% helix, 24% strand | P0A5R0 |
Ligands and binding sites
- 2DV · [5-methoxy-2-({[4-(trifluoromethyl)benzyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid · ligand · 2 copies · chains A, B
- EOH · Ethanol · additive · 5 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 5 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 470 | 0.78 | 0.86 | 56 | 2DV |
| 2 | 504 | 0.75 | 0.83 | 39 | 2DV |
| 3 | 311 | 0.66 | 0.81 | 30 | EOH |
Interfaces
1 interface between chains.
- A–B · 1222 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 4MUK · Crystal structure of pantothenate synthetase in complex with… · the same entry in another collection · chain B against B, 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 P0A5R0
- Elsewhere: RCSB PDB 4MUK · PDBe 4MUK · UniProt P0A5R0
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