MolNFT v1 · #80434 · protein

Crystal structure of ARC4 from human tankyrase 2 in complex with peptide from human 3BP2

3TWR · Tankyrase-2: “Crystal structure of ARC4 from human tankyrase 2 in complex with peptide from human 3BP2”. X-ray diffraction, 1 ligand (SO4), 7 pockets (best druggability 0.78). MolNFT v1 #80434 on GenesisL1: 3D structure, binding…

PDB: 3TWR
Type: protein
Length: 679 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Tankyrase-2; SH3 domain-binding protein 2
EC: 2.4.2.30
UniProt: Q9H2K2, P78314
Ligands: SO4
Pockets: 7 · best druggability 0.78

Structure

x-ray diffraction · 7 distinct chains · 47% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tankyrase-2 (EC 2.4.2.30)	protein	157	50% helix, 0% strand	Q9H2K2
B	Tankyrase-2 (EC 2.4.2.30)	protein	157	50% helix, 0% strand	Q9H2K2
C	Tankyrase-2 (EC 2.4.2.30)	protein	158	50% helix, 0% strand	Q9H2K2
D	Tankyrase-2 (EC 2.4.2.30)	protein	158	49% helix, 0% strand	Q9H2K2
E, F	SH3 domain-binding protein 2	protein	13	0% helix, 0% strand	P78314
G	SH3 domain-binding protein 2	protein	11	0% helix, 0% strand	P78314
H	SH3 domain-binding protein 2	protein	12	0% helix, 0% strand	P78314

Ligands and binding sites

SO4 · Sulfate ion · ion · 9 copies · chains A, B, E, H, C, D, F
PE8 · 3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol · additive · 2 copies · chains C, G, A, B, D, E

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

Pockets

7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	918	0.78	0.80	81	SO4, PE8
2	374	0.60	0.76	53	empty
3	159	0.45	0.76	23	SO4
4	111	0.45	0.78	24	empty
5	79	0.36	0.76	16	empty

Interfaces

14 interfaces between chains.

B–F · 710 Å² buried · 12 hydrogen bonds · protein-protein
A–E · 707 Å² buried · 12 hydrogen bonds · protein-protein
D–H · 702 Å² buried · 14 hydrogen bonds · protein-protein
C–G · 685 Å² buried · 14 hydrogen bonds · protein-protein
A–C · 539 Å² buried · 6 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 modified (nonstandard).

Compared structures

3TWR · Crystal structure of ARC4 from human Tankyrase 2 in complex with peptide from human 3BP2 · the same entry in another collection · chain H against H, TM-score 1.00
P78314 · AlphaFold monomer V2.0 prediction for SH3 domain-binding protein 2 (P78314) · a predicted model of the same protein · chain E against A, TM-score 0.38

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 Q9H2K2
Every structure of UniProt P78314
Elsewhere: RCSB PDB 3TWR · PDBe 3TWR · UniProt Q9H2K2 · UniProt P78314

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