MolNFT v1 · #163966 · protein
Amidohydrolase, ahs with substrate analog
6SJ4: “Amidohydrolase, ahs with substrate analog”. X-ray diffraction, 2 ligands (LFK, ZN), 6 pockets (best druggability 0.79). MolNFT v1 #163966 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6SJ4
- Type
- protein
- Length
- 989 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Amidohydrolase
- UniProt
- A0A022MQ12
- Ligands
- LFK, ZN
- Pockets
- 6 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Amidohydrolase | protein | 494 | 40% helix, 20% strand | A0A022MQ12 |
| B | Amidohydrolase | protein | 495 | 41% helix, 21% strand | A0A022MQ12 |
Ligands and binding sites
- LFK · 3-(3-hydroxyphenyl)carbonyloxybenzoic acid · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- PGE · Triethylene glycol · additive · chains A
- EDO · 1,2-ethanediol · additive · chains B
- PEG · Di(hydroxyethyl)ether · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 591 | 0.79 | 0.85 | 70 | LFK |
| 2 | 550 | 0.77 | 0.84 | 58 | LFK, PGE |
| 3 | 890 | 0.76 | 0.79 | 86 | empty |
| 4 | 99 | 0.41 | 0.77 | 22 | empty |
| 5 | 85 | 0.38 | 0.77 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 3679 Ų buried · 62 hydrogen bonds · protein-protein
Compared structures
- 6SJ4 · Amidohydrolase, AHS with substrate analog · 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 A0A022MQ12
- Elsewhere: RCSB PDB 6SJ4 · PDBe 6SJ4 · UniProt A0A022MQ12
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