MolNFT v1 · #100192 · protein
Pantothenate synthase in complex with 2-(5-methoxy-2-(tosylcarbamoyl)- 1H-indol-1-YL)ACETIC acid
4MQ6 · Pantothenate synthetase: “Pantothenate synthase in complex with 2-(5-methoxy-2-(tosylcarbamoyl)- 1H-indol-1-YL)ACETIC acid”. X-ray diffraction, 1 ligand (29W), 4 pockets (best druggability 0.83). MolNFT v1 #100192 on GenesisL1: 3D…
- PDB
- 4MQ6
- Type
- protein
- Length
- 562 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
- 29W
- Pockets
- 4 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pantothenate synthetase (EC 6.3.2.1) | protein | 289 | 42% helix, 22% strand | P0A5R0 |
| B | Pantothenate synthetase (EC 6.3.2.1) | protein | 273 | 42% helix, 25% strand | P0A5R0 |
Ligands and binding sites
- 29W · (5-methoxy-2-{[(4-methylphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid · ligand · 3 copies · chains A, B
- EOH · Ethanol · additive · 8 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 548 | 0.83 | 0.89 | 57 | 29W, EOH |
| 2 | 480 | 0.78 | 0.86 | 55 | 29W, EDO |
| 3 | 248 | 0.56 | 0.78 | 25 | EOH |
| 4 | 61 | 0.31 | 0.75 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1231 Ų buried · 32 hydrogen bonds · protein-protein
Compared structures
- 4MQ6 · Pantothenate synthase in complex with 2-(5-methoxy-2-(tosylcarbamoyl)-1H-indol-1-yl)acetic… · 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 P0A5R0
- Elsewhere: RCSB PDB 4MQ6 · PDBe 4MQ6 · UniProt P0A5R0
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