MolNFT v1 · #154683 · protein

E. COLI atcase holoenzyme mutant - G166P (catalytic chain)

6KJ8 · Aspartate carbamoyltransferase catalytic subunit: “E. COLI atcase holoenzyme mutant - G166P (catalytic chain)”. X-ray diffraction, 1 ligand (ZN), 12 pockets (best druggability 0.82). MolNFT v1 #154683 on GenesisL1: 3D structure…

PDB: 6KJ8
Type: protein
Length: 1,312 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Aspartate carbamoyltransferase catalytic subunit; Aspartate carbamoyltransferase…
EC: 2.1.3.2
UniProt: P0A786, P0A7F3
Ligands: ZN
Pockets: 12 · best druggability 0.82

Structure

x-ray diffraction · 6 distinct chains · 34% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Aspartate carbamoyltransferase catalytic subunit (EC 2.1.3.2)	protein	301	44% helix, 16% strand	P0A786
B	Aspartate carbamoyltransferase regulatory chain	protein	135	16% helix, 33% strand	P0A7F3
C	Aspartate carbamoyltransferase catalytic subunit (EC 2.1.3.2)	protein	303	43% helix, 16% strand	P0A786
D	Aspartate carbamoyltransferase regulatory chain	protein	129	12% helix, 26% strand	P0A7F3
E	Aspartate carbamoyltransferase catalytic subunit (EC 2.1.3.2)	protein	301	44% helix, 17% strand	P0A786
F	Aspartate carbamoyltransferase regulatory chain	protein	143	12% helix, 38% strand	P0A7F3

Ligands and binding sites

ZN · Zinc ion · metal · 3 copies · chains B, D, F

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

Pockets

12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	952	0.82	0.83	98	empty
2	412	0.67	0.80	47	empty
3	455	0.66	0.78	53	empty
4	418	0.64	0.78	48	empty
5	128	0.57	0.83	21	empty

Interfaces

9 interfaces between chains.

C–E · 872 Å² buried · 11 hydrogen bonds · protein-protein
A–C · 869 Å² buried · 12 hydrogen bonds · protein-protein
A–E · 836 Å² buried · 7 hydrogen bonds · protein-protein
E–F · 672 Å² buried · 18 hydrogen bonds · protein-protein
A–B · 669 Å² buried · 16 hydrogen bonds · protein-protein

Compared structures

6KJ8 · E. coli ATCase holoenzyme mutant - G166P (catalytic chain) · 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 P0A786
Every structure of UniProt P0A7F3
Elsewhere: RCSB PDB 6KJ8 · PDBe 6KJ8 · UniProt P0A786 · UniProt P0A7F3

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