MolNFT v1 · #33159 · protein

Crystal structure of the neocarzinostatin 4TES1 mutant bound testosterone hemisuccinate.

2CBT: “Crystal structure of the neocarzinostatin 4TES1 mutant bound testosterone hemisuccinate.”. X-ray diffraction, 1 ligand (TH2), 1 pocket (best druggability 0.75). MolNFT v1 #33159 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 2CBT
Type: protein
Length: 222 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Neocarzinostatin
UniProt: P0A3R9
Ligands: TH2
Pockets: 1 · best druggability 0.75

Structure

x-ray diffraction · 1 distinct chain · 3% helix, 47% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Neocarzinostatin	protein	111	3% helix, 47% strand	P0A3R9

Ligands and binding sites

TH2 · Testosterone hemisuccinate · ligand · 2 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	399	0.75	0.85	36	TH2

Interfaces

1 interface between chains.

A–B · 676 Å² buried · 9 hydrogen bonds · protein-protein

Compared structures

2CBT · Crystal structure of the neocarzinostatin 4Tes1 mutant bound testosterone hemisuccinate. · the same entry in another collection · chain A against A, TM-score 1.00
P0A3R9 · AlphaFold monomer V2.0 prediction for neocarzinostatin (P0A3R9) · a predicted model of the same protein · chain A against A, TM-score 0.97

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 P0A3R9
Elsewhere: RCSB PDB 2CBT · PDBe 2CBT · UniProt P0A3R9

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