MolNFT v1 · #79548 · protein

Structure of the complex between NSP3 (SHEP1) and P130CAS

3T6G · SH2 domain-containing protein 3C: “Structure of the complex between NSP3 (SHEP1) and P130CAS”. X-ray diffraction, 13 pockets (best druggability 0.61). MolNFT v1 #79548 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3T6G
Type: protein
Length: 837 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: SH2 domain-containing protein 3C; Breast cancer anti-estrogen resistance protein 1
UniProt: Q8N5H7, P56945
Pockets: 13 · best druggability 0.61

Structure

x-ray diffraction · 4 distinct chains · 76% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	SH2 domain-containing protein 3C	protein	299	68% helix, 1% strand	Q8N5H7
B	Breast cancer anti-estrogen resistance protein 1	protein	134	89% helix, 0% strand	P56945
C	SH2 domain-containing protein 3C	protein	273	71% helix, 1% strand	Q8N5H7
D	Breast cancer anti-estrogen resistance protein 1	protein	131	89% helix, 0% strand	P56945

Ligands and binding sites

ACT · Acetate ion · additive · chains A, C

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	181	0.61	0.83	28	empty
2	163	0.59	0.82	22	empty
3	263	0.55	0.77	35	empty
4	81	0.53	0.85	15	empty
5	118	0.51	0.80	25	empty

Interfaces

3 interfaces between chains.

A–B · 1243 Å² buried · 11 hydrogen bonds · protein-protein
C–D · 1055 Å² buried · 12 hydrogen bonds · protein-protein
A–C · 416 Å² buried · 5 hydrogen bonds · protein-protein

Compared structures

3T6G · Structure of the complex between NSP3 (SHEP1) and p130Cas · the same entry in another collection · chain D against D, TM-score 1.00
Q8N5H7 · AlphaFold monomer V2.0 prediction for SH2 domain-containing protein 3C (Q8N5H7) · a predicted model of the same protein · chain A against A, TM-score 0.99
P56945 · AlphaFold monomer V2.0 prediction for breast cancer anti-estrogen resistance protein 1… · a predicted model of the same protein · chain B against A, TM-score 0.98

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 Q8N5H7
Every structure of UniProt P56945
Elsewhere: RCSB PDB 3T6G · PDBe 3T6G · UniProt Q8N5H7 · UniProt P56945

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