MolNFT v1 · #74265 · protein

Mycobacterium tuberculosis pknb kinase domain L33D mutant (crystal form 4)

3ORO · SERINE/THREONINE protein kinase: “Mycobacterium tuberculosis pknb kinase domain L33D mutant (crystal form 4)”. X-ray diffraction, 1 ligand (AGS), 3 pockets (best druggability 0.75). MolNFT v1 #74265 on GenesisL1: 3D structure…

PDB: 3ORO
Type: protein
Length: 272 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: SERINE/THREONINE protein kinase
UniProt: A5TY84
Ligands: AGS
Pockets: 3 · best druggability 0.75

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	SERINE/THREONINE protein kinase	protein	272	38% helix, 18% strand	A5TY84

Ligands and binding sites

AGS · Phosphothiophosphoric acid-adenylate ester · ligand · chains A
NHE · 2-[N-cyclohexylamino]ethane sulfonic acid · additive · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	670	0.75	0.81	70	AGS
2	61	0.27	0.72	11	empty
3	53	0.27	0.74	12	empty

Compared structures

3ORO · Mycobacterium tuberculosis PknB kinase domain L33D mutant (crystal form 4) · 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 A5TY84
Elsewhere: RCSB PDB 3ORO · PDBe 3ORO · UniProt A5TY84

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