MolNFT v1 · #168063 · protein

Trypanosoma cruzi malic enzyme in complex with inhibitor (MEC010)

6W49: “Trypanosoma cruzi malic enzyme in complex with inhibitor (MEC010)”. X-ray diffraction, 1 ligand (SWV), 5 pockets (best druggability 0.77). MolNFT v1 #168063 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6W49
Type: protein
Length: 543 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Malic enzyme
UniProt: A0A2V2XFZ1
Ligands: SWV
Pockets: 5 · best druggability 0.77

Structure

x-ray diffraction · 1 distinct chain · 50% helix, 11% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Malic enzyme	protein	543	50% helix, 11% strand	A0A2V2XFZ1

Ligands and binding sites

SWV · ~{N}-[3-[(2-fluorophenyl)sulfamoyl]phenyl]pyrazine-2-carboxamide · 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

5 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	822	0.77	0.81	73	empty
2	81	0.75	0.97	21	empty
3	50	0.43	0.84	17	empty
4	59	0.37	0.79	19	empty
5	55	0.28	0.74	15	EPE

Compared structures

6W49 · Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC010) · 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 A0A2V2XFZ1
Elsewhere: RCSB PDB 6W49 · PDBe 6W49 · UniProt A0A2V2XFZ1

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