MolNFT v1 · #142870 · protein
CAB2 mutant-H337A complex with phosphopantothenate
6AI9 · Phosphopantothenate--cysteine ligase CAB2: “CAB2 mutant-H337A complex with phosphopantothenate”. X-ray diffraction, 1 ligand (PAZ), 4 pockets (best druggability 0.81). MolNFT v1 #142870 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6AI9
- Type
- protein
- Length
- 621 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphopantothenate--cysteine ligase CAB2
- EC
- 6.3.2.5
- UniProt
- P40506
- Ligands
- PAZ
- Pockets
- 4 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphopantothenate--cysteine ligase CAB2 (EC 6.3.2.5) | protein | 310 | 40% helix, 23% strand | P40506 |
| B | Phosphopantothenate--cysteine ligase CAB2 (EC 6.3.2.5) | protein | 311 | 38% helix, 23% strand | P40506 |
Ligands and binding sites
- PAZ · N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy) butanoyl]-beta-alanine · ligand · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 513 | 0.81 | 0.87 | 51 | PAZ |
| 2 | 499 | 0.81 | 0.88 | 49 | PAZ |
| 3 | 897 | 0.77 | 0.80 | 77 | empty |
| 4 | 520 | 0.74 | 0.82 | 70 | empty |
Interfaces
1 interface between chains.
- A–B · 2902 Ų buried · 42 hydrogen bonds · protein-protein
Compared structures
- 6AI9 · Cab2 mutant-H337A complex with phosphopantothenate · the same entry in another collection · chain A against A, TM-score 1.00
- P40506 · AlphaFold monomer V2.0 prediction for phosphopantothenate--cysteine ligase CAB2 (P40506) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P40506
- Elsewhere: RCSB PDB 6AI9 · PDBe 6AI9 · UniProt P40506
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.