MolNFT v1 · #135195 · protein

Structure of mycobacterium tuberculosis proteasome in complex with N, C-capped dipeptide PKS2169

5TRR · Proteasome subunit alpha: “Structure of mycobacterium tuberculosis proteasome in complex with N, C-capped dipeptide PKS2169”. X-ray diffraction, 1 ligand (7HY), 20 pockets (best druggability 0.87). MolNFT v1 #135195 on GenesisL1: 3D…

PDB: 5TRR
Type: protein
Length: 6,147 residues
Chains: 28
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Proteasome subunit alpha; Proteasome subunit beta
EC: 3.4.25.1
UniProt: A5U4D5, A5U4D6
Ligands: 7HY
Pockets: 20 · best druggability 0.87

Structure

x-ray diffraction · 12 distinct chains · 42% helix, 26% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Proteasome subunit alpha (EC 3.4.25.1)	protein	218	43% helix, 25% strand	A5U4D5
B, Q	Proteasome subunit alpha (EC 3.4.25.1)	protein	215	40% helix, 26% strand	A5U4D5
C	Proteasome subunit alpha (EC 3.4.25.1)	protein	217	42% helix, 25% strand	A5U4D5
D, U	Proteasome subunit alpha (EC 3.4.25.1)	protein	216	40% helix, 25% strand	A5U4D5
E, O, T	Proteasome subunit alpha (EC 3.4.25.1)	protein	217	43% helix, 26% strand	A5U4D5
F	Proteasome subunit alpha (EC 3.4.25.1)	protein	215	41% helix, 26% strand	A5U4D5
G	Proteasome subunit alpha (EC 3.4.25.1)	protein	216	43% helix, 25% strand	A5U4D5
H, I, J, M, X, Z	Proteasome subunit beta (EC 3.4.25.1)	protein	222	40% helix, 29% strand	A5U4D6
K, L, N, V, W, Y, a, b	Proteasome subunit beta (EC 3.4.25.1)	protein	223	40% helix, 30% strand	A5U4D6
P	Proteasome subunit alpha (EC 3.4.25.1)	protein	219	42% helix, 26% strand	A5U4D5
R	Proteasome subunit alpha (EC 3.4.25.1)	protein	215	42% helix, 26% strand	A5U4D5
S	Proteasome subunit alpha (EC 3.4.25.1)	protein	218	43% helix, 26% strand	A5U4D5

Ligands and binding sites

7HY · N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-N-[(naphthalen-1-yl)methyl]-L-alaninamide · ligand · 14 copies · chains H, I, J, K, L, M, N, V, W, X, Y, Z, a, b

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	995	0.87	0.88	103	7HY
2	1118	0.86	0.87	103	7HY
3	564	0.83	0.89	45	empty
4	584	0.83	0.88	44	empty
5	543	0.83	0.89	49	empty

Interfaces

70 interfaces between chains.

T–U · 940 Å² buried · 15 hydrogen bonds · protein-protein
R–S · 937 Å² buried · 16 hydrogen bonds · protein-protein
O–U · 916 Å² buried · 17 hydrogen bonds · protein-protein
A–G · 895 Å² buried · 11 hydrogen bonds · protein-protein
A–B · 893 Å² buried · 12 hydrogen bonds · protein-protein

Compared structures

5TRR · Structure of Mycobacterium tuberculosis proteasome in complex with N,C-capped dipeptide… · the same entry in another collection · chain H against H, 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 A5U4D5
Every structure of UniProt A5U4D6
Elsewhere: RCSB PDB 5TRR · PDBe 5TRR · UniProt A5U4D5 · UniProt A5U4D6

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