MolNFT v1 · #154650 · protein

Pyrophosphatase mutant K30R from acinetobacter baumannii

6KI7 · Inorganic pyrophosphatase: “Pyrophosphatase mutant K30R from acinetobacter baumannii”. X-ray diffraction, 20 pockets (best druggability 0.78). MolNFT v1 #154650 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6KI7
Type: protein
Length: 1,384 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Inorganic pyrophosphatase
EC: 3.6.1.1
UniProt: N9S5K0
Pockets: 20 · best druggability 0.78

Structure

x-ray diffraction · 1 distinct chain · 20% helix, 32% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D, E, F, G, H	Inorganic pyrophosphatase (EC 3.6.1.1)	protein	173	20% helix, 32% strand	N9S5K0

Pockets

20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1110	0.78	0.79	115	empty
2	227	0.60	0.80	29	empty
3	163	0.58	0.82	24	empty
4	130	0.58	0.84	35	empty
5	187	0.58	0.81	29	empty

Interfaces

13 interfaces between chains.

B–F · 661 Å² buried · 7 hydrogen bonds · protein-protein
C–H · 660 Å² buried · 5 hydrogen bonds · protein-protein
A–B · 392 Å² buried · 3 hydrogen bonds · protein-protein
B–H · 326 Å² buried · 1 hydrogen bond · protein-protein
C–F · 323 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

6KI7 · Pyrophosphatase mutant K30R from Acinetobacter baumannii · 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 N9S5K0
Elsewhere: RCSB PDB 6KI7 · PDBe 6KI7 · UniProt N9S5K0

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