MolNFT v1 · #168009 · protein

Trypanosoma cruzi malic enzyme in complex with inhibitor (MEC009)

6W2N: “Trypanosoma cruzi malic enzyme in complex with inhibitor (MEC009)”. X-ray diffraction, 1 ligand (SJD), 7 pockets (best druggability 0.77). MolNFT v1 #168009 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6W2N
Type: protein
Length: 544 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Malic enzyme
UniProt: Q4DJ68
Ligands: SJD
Pockets: 7 · best druggability 0.77

Structure

x-ray diffraction · 1 distinct chain · 51% helix, 10% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Malic enzyme	protein	544	51% helix, 10% strand	Q4DJ68

Ligands and binding sites

SJD · 3,5-bis(fluoranyl)-~{N}-[3-[(2-fluoranyl-4-methoxy-phenyl)sulfamoyl]phenyl]benzamide · ligand · chains A
CIT · Citric acid · additive · chains A
EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains A

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

Pockets

7 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	867	0.77	0.80	74	empty
2	85	0.74	0.96	21	empty
3	50	0.44	0.84	18	empty
4	56	0.37	0.80	17	empty
5	55	0.33	0.77	18	empty

Compared structures

6W2N · Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC009) · 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 Q4DJ68
Elsewhere: RCSB PDB 6W2N · PDBe 6W2N · UniProt Q4DJ68

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