MolNFT v1 · #105406 · protein

Crystal structure analysis of mtb pepck

4R43 · Phosphoenolpyruvate carboxykinase [GTP]: “Crystal structure analysis of mtb pepck”. X-ray diffraction, 3 ligands (GDP, MN, PO4), 9 pockets (best druggability 0.77). MolNFT v1 #105406 on GenesisL1: 3D structure, binding sites and…

PDB: 4R43
Type: protein
Length: 601 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Phosphoenolpyruvate carboxykinase [GTP]
EC: 4.1.1.32
UniProt: I6Y334
Ligands: GDP, MN, PO4
Pockets: 9 · best druggability 0.77

Structure

x-ray diffraction · 1 distinct chain · 32% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Phosphoenolpyruvate carboxykinase [GTP] (EC 4.1.1.32)	protein	601	32% helix, 22% strand	I6Y334

Ligands and binding sites

GDP · Guanosine-5'-diphosphate · ligand · chains A
MN · Manganese (II) ion · metal · chains A
PO4 · Phosphate ion · ion · chains A
PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains A

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

Pockets

9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	76	0.77	0.99	19	empty
2	543	0.70	0.80	71	GDP, MN, PO4
3	157	0.61	0.84	22	PEG
4	138	0.54	0.81	21	empty
5	116	0.41	0.76	23	PEG

Compared structures

4R43 · Crystal Structure Analysis of MTB PEPCK · 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 I6Y334
Elsewhere: RCSB PDB 4R43 · PDBe 4R43 · UniProt I6Y334

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