MolNFT v1 · #57599 · protein

Crystal structure of human pirin in complex with triphenyl compound

3ACL: “Crystal structure of human pirin in complex with triphenyl compound”. X-ray diffraction, 2 ligands (3F1, FE2), 2 pockets (best druggability 0.64). MolNFT v1 #57599 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3ACL
Type: protein
Length: 288 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Pirin
UniProt: O00625
Ligands: 3F1, FE2
Pockets: 2 · best druggability 0.64

Structure

x-ray diffraction · 1 distinct chain · 9% helix, 49% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Pirin	protein	288	9% helix, 49% strand	O00625

Ligands and binding sites

3F1 · N-{[4-(benzyloxy)phenyl](methyl)-lambda~4~-sulfanylidene}-4-methylbenzenesulfonamide · ligand · chains A
FE2 · Fe (II) ion · metal · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	229	0.64	0.82	42	3F1
2	53	0.29	0.75	17	empty

Compared structures

3ACL · Crystal Structure of Human Pirin in complex with Triphenyl Compound · the same entry in another collection · chain A against A, TM-score 1.00
O00625 · AlphaFold monomer V2.0 prediction for pirin (O00625) · 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 O00625
Elsewhere: RCSB PDB 3ACL · PDBe 3ACL · UniProt O00625

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