MolNFT v1 · #72987 · protein
Crystal structure of C101S isocyanide hydratase from pseudomonas fluorescens
3NOQ · THIJ/PFPI family protein: “Crystal structure of C101S isocyanide hydratase from pseudomonas fluorescens”. X-ray diffraction, 4 pockets (best druggability 0.60). MolNFT v1 #72987 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 3NOQ
- Type
- protein
- Length
- 456 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- THIJ/PFPI family protein
- EC
- 4.2.1.103
- UniProt
- Q4K977
- Pockets
- 4 · best druggability 0.60
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | THIJ/PFPI family protein (EC 4.2.1.103) | protein | 227 | 42% helix, 19% strand | Q4K977 |
| B | THIJ/PFPI family protein (EC 4.2.1.103) | protein | 229 | 42% helix, 19% strand | Q4K977 |
Ligands and binding sites
- EDO · 1,2-ethanediol · additive · 6 copies · chains A, B
- NHE · 2-[N-cyclohexylamino]ethane sulfonic acid · additive · 2 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 250 | 0.60 | 0.80 | 28 | NHE, EDO |
| 2 | 244 | 0.58 | 0.79 | 28 | EDO, NHE |
| 3 | 73 | 0.33 | 0.75 | 18 | empty |
| 4 | 54 | 0.28 | 0.75 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 2512 Ų buried · 45 hydrogen bonds · protein-protein
Compared structures
- 3NOQ · Crystal Structure of C101S Isocyanide Hydratase from Pseudomonas fluorescens · 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 Q4K977
- Elsewhere: RCSB PDB 3NOQ · PDBe 3NOQ · UniProt Q4K977
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