MolNFT v2 · #155621 · protein

Crystal structure of CaDoc0917(R16D)-CaCohA2 complex at pH 8.2

6KGF · Probably cellulosomal scaffolding protein, secreted…: “Crystal structure of CaDoc0917(R16D)-CaCohA2 complex at pH 8.2”. X-ray diffraction at 2.3, 1 ligand (CA), 4 pockets (best druggability 0.61). MolNFT v2 #155621 on GenesisL1: 3D…

PDB: 6KGF
Type: protein
Length: 413 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v2 / PDB Bank
Contract: 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
Owner: 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
Resolution: 2.3
Source: Clostridium acetobutylicum ATCC 824
Molecule: Probably cellulosomal scaffolding protein, secreted cellulose-binding and cohesin domain…
UniProt: Q977Y4, Q97KK2
Ligands: CA
Pockets: 4 · best druggability 0.61

Structure

x-ray diffraction · resolution 2.3 · 4 distinct chains · 14% helix, 38% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
C	Probably cellulosomal scaffolding protein, secreted cellulose-binding and cohesin domain	protein	147	2% helix, 54% strand	Q977Y4
D	And cellulose-binding endoglucanase family 9 CelL ortholog dockerin domain	protein	62	44% helix, 0% strand	Q97KK2
A	Probably cellulosomal scaffolding protein, secreted cellulose-binding and cohesin domain	protein	143	2% helix, 55% strand	Q977Y4
B	And cellulose-binding endoglucanase family 9 CelL ortholog dockerin domain	protein	61	41% helix, 0% strand	Q97KK2

Ligands and binding sites

CA · Calcium ion · metal · 4 copies · chains D, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	446	0.61	0.75	50	empty
2	132	0.43	0.76	18	empty
3	82	0.37	0.77	17	empty
4	91	0.35	0.74	14	empty

Interfaces

4 interfaces between chains.

C–D · 738 Å² buried · 11 hydrogen bonds · protein-protein
A–B · 686 Å² buried · 6 hydrogen bonds · protein-protein
C–B · 230 Å² buried · 3 hydrogen bonds · protein-protein
D–B · 56 Å² buried · 2 hydrogen bonds · protein-protein

Compared structures

6KGF · Crystal structure of CADOC0917(R16D)-CACOHA2 complex at pH 8.2 · 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 Q977Y4
Every structure of UniProt Q97KK2
Elsewhere: RCSB PDB 6KGF · PDBe 6KGF · UniProt Q977Y4 · UniProt Q97KK2

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