MolNFT v1 · #145829 · protein

Structure of a redesigned beta barrel, MFAP1, bound to dfhbi

6CZI: “Structure of a redesigned beta barrel, MFAP1, bound to dfhbi”. X-ray diffraction, 1 ligand (38E), 2 pockets (best druggability 0.69). MolNFT v1 #145829 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6CZI
Type: protein
Length: 218 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: MFAP1
Ligands: 38E
Pockets: 2 · best druggability 0.69

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 69% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	MFAP1	protein	109	7% helix, 69% strand	—

Ligands and binding sites

38E · (5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one · ligand · 2 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	142	0.69	0.89	28	38E
2	127	0.67	0.89	31	38E

Interfaces

1 interface between chains.

A–B · 697 Å² buried · 14 hydrogen bonds · protein-protein

Compared structures

6CZI · Structure of a redesigned beta barrel, mFAP1, bound to DFHBI · 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
Elsewhere: RCSB PDB 6CZI · PDBe 6CZI

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