MolNFT v1 · #58286 · protein

TTHB071 protein from thermus thermophilus HB8 soaking with ZNCL2

3AYV · Putative uncharacterized protein TTHB071: “TTHB071 protein from thermus thermophilus HB8 soaking with ZNCL2”. X-ray diffraction, 1 ligand (ZN), 6 pockets (best druggability 0.86). MolNFT v1 #58286 on GenesisL1: 3D structure, binding…

PDB: 3AYV
Type: protein
Length: 969 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Putative uncharacterized protein TTHB071
UniProt: Q53W91
Ligands: ZN
Pockets: 6 · best druggability 0.86

Structure

x-ray diffraction · 3 distinct chains · 45% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C	Putative uncharacterized protein TTHB071	protein	241	45% helix, 17% strand	Q53W91
B	Putative uncharacterized protein TTHB071	protein	243	44% helix, 16% strand	Q53W91
D	Putative uncharacterized protein TTHB071	protein	244	45% helix, 16% strand	Q53W91

Ligands and binding sites

ZN · Zinc ion · metal · 12 copies · chains A, B, C, D

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	961	0.86	0.87	107	empty
2	1131	0.83	0.84	106	ZN
3	135	0.57	0.83	26	empty
4	135	0.45	0.77	23	empty
5	63	0.28	0.74	17	empty

Interfaces

5 interfaces between chains.

A–D · 1251 Å² buried · 14 hydrogen bonds · protein-protein
B–C · 1234 Å² buried · 13 hydrogen bonds · protein-protein
A–C · 346 Å² buried · 3 hydrogen bonds · protein-protein
B–D · 189 Å² buried · 8 hydrogen bonds · protein-protein
A–B · 150 Å² buried · 4 hydrogen bonds · protein-protein

Compared structures

3AYV · TTHB071 protein from Thermus thermophilus HB8 soaking with ZnCl2 · 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 Q53W91
Elsewhere: RCSB PDB 3AYV · PDBe 3AYV · UniProt Q53W91

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