MolNFT v1 · #56273 · protein

Crystal structural analysis of barnase-barstar complex

2ZA4 · Ribonuclease: “Crystal structural analysis of barnase-barstar complex”. X-ray diffraction, 1 ligand (CL), 2 pockets (best druggability 0.36). MolNFT v1 #56273 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2ZA4
Type: protein
Length: 390 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Ribonuclease; Barstar
EC: 3.1.27.-
UniProt: P00648, P11540
Ligands: CL
Pockets: 2 · best druggability 0.36

Structure

x-ray diffraction · 4 distinct chains · 34% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Ribonuclease (EC 3.1.27.-)	protein	108	22% helix, 23% strand	P00648
B	Barstar	protein	89	51% helix, 19% strand	P11540
C	Ribonuclease (EC 3.1.27.-)	protein	109	22% helix, 23% strand	P00648
D	Barstar	protein	84	45% helix, 20% strand	P11540

Ligands and binding sites

CL · Chloride ion · ion · 2 copies · chains C, D

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

Pockets

2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	50	0.36	0.79	13	empty
2	81	0.35	0.76	22	empty

Interfaces

3 interfaces between chains.

A–B · 794 Å² buried · 13 hydrogen bonds · protein-protein
C–D · 784 Å² buried · 13 hydrogen bonds · protein-protein
B–D · 222 Å² buried · 6 hydrogen bonds · protein-protein

Compared structures

2ZA4 · Crystal Structural Analysis of Barnase-barstar Complex · the same entry in another collection · chain A against A, TM-score 1.00
P11540 · AlphaFold monomer V2.0 prediction for barstar (P11540) · 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 P00648
Every structure of UniProt P11540
Elsewhere: RCSB PDB 2ZA4 · PDBe 2ZA4 · UniProt P00648 · UniProt P11540

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