MolNFT v1 · #33826 · protein

Crystal structure of TT1001 protein from thermus thermophilus HB8

2CWD · Low molecular weight phosphotyrosine protein phosphatase: “Crystal structure of TT1001 protein from thermus thermophilus HB8”. X-ray diffraction, 1 ligand (MG), 6 pockets (best druggability 0.68). MolNFT v1 #33826 on GenesisL1: 3D…

PDB: 2CWD
Type: protein
Length: 599 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Low molecular weight phosphotyrosine protein phosphatase
UniProt: Q5SJ34
Ligands: MG
Pockets: 6 · best druggability 0.68

Structure

x-ray diffraction · 3 distinct chains · 47% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, D	Low molecular weight phosphotyrosine protein phosphatase	protein	150	48% helix, 15% strand	Q5SJ34
B	Low molecular weight phosphotyrosine protein phosphatase	protein	151	48% helix, 15% strand	Q5SJ34
C	Low molecular weight phosphotyrosine protein phosphatase	protein	148	47% helix, 15% strand	Q5SJ34

Ligands and binding sites

MG · Magnesium ion · metal · 4 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	323	0.68	0.82	39	empty
2	62	0.61	0.91	18	empty
3	268	0.58	0.78	35	empty
4	64	0.35	0.77	14	empty
5	64	0.35	0.77	17	empty

Interfaces

4 interfaces between chains.

B–C · 455 Å² buried · 6 hydrogen bonds · protein-protein
A–D · 453 Å² buried · 5 hydrogen bonds · protein-protein
B–D · 73 Å² buried · 0 hydrogen bonds · protein-protein
A–B · 48 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

2CWD · Crystal Structure of TT1001 protein from Thermus thermophilus HB8 · 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 Q5SJ34
Elsewhere: RCSB PDB 2CWD · PDBe 2CWD · UniProt Q5SJ34

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