MolNFT v1 · #156098 · protein

Crystal structure of nonribosomal peptide synthetases (nrps), FMOA3 (S1046A)

6LTA: “Crystal structure of nonribosomal peptide synthetases (nrps), FMOA3 (S1046A)”. X-ray diffraction, 1 ligand (AKR), 8 pockets (best druggability 0.81). MolNFT v1 #156098 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6LTA
Type: protein
Length: 931 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Nonribosomal peptide synthetase
UniProt: A0A077JG85
Ligands: AKR
Pockets: 8 · best druggability 0.81

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Nonribosomal peptide synthetase	protein	931	38% helix, 21% strand	A0A077JG85

Ligands and binding sites

AKR · Acrylic acid · ligand · chains A

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

Pockets

8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	506	0.81	0.87	50	empty
2	206	0.66	0.85	38	empty
3	158	0.62	0.84	31	empty
4	408	0.61	0.76	51	empty
5	307	0.58	0.77	48	empty

Compared structures

6LTA · Crystal Structure of Nonribosomal peptide synthetases (NRPS), FmoA3 (S1046A) · 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 A0A077JG85
Elsewhere: RCSB PDB 6LTA · PDBe 6LTA · UniProt A0A077JG85

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