scPDB - 3voi entry

Protein Data Bank Entry:

PDB ID : 3voi

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2012-01-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glucanase
ID:	B7X9Z0_COPCI
AC:	B7X9Z0
Organism:	Coprinopsis cinerea
Reign:	Eukaryota
TaxID:	5346
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	15.380
Number of residues:	46
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	2
Water Molecules:	7
Cofactors:
Metals:	MG MG

Cavity properties

Ligandability	Volume (Å3)
0.296	459.000

% Hydrophobic	% Polar
39.71	60.29
According to VolSite

Ligand :

HET Code:	RCB
Formula:	C24H35NO18
Molecular weight:	625.531 g/mol
DrugBank ID:	-
Buried Surface Area:	50.19 %
Polar Surface area:	303.5 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	10
Rings:	4
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
24.1593	27.0719	21.7867

Binding mode :

What is Poseview ?

2D View
3D View

Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
O3A	OD1	ASP- 164	2.71	165.62	H-Bond (Ligand Donor)	false
O4A	OD2	ASP- 210	2.81	157.41	H-Bond (Ligand Donor)	false
C2C	CB	THR- 217	4.33	0	Hydrophobic	false
C3C	CG2	THR- 217	4.24	0	Hydrophobic	false
O6B	ND2	ASN- 218	2.86	168.45	H-Bond (Protein Donor)	false
O3B	NE2	HIS- 255	2.91	175.65	H-Bond (Protein Donor)	false
C1A	CZ3	TRP- 258	3.78	0	Hydrophobic	false
C2B	CB	TRP- 258	3.89	0	Hydrophobic	false
C5A	CZ3	TRP- 258	3.96	0	Hydrophobic	false
C5B	CE2	TRP- 258	4.12	0	Hydrophobic	false
C6B	CZ2	TRP- 258	3.68	0	Hydrophobic	false
C4B	CD2	TRP- 258	3.91	0	Hydrophobic	false
C2D	CB	TRP- 261	4.35	0	Hydrophobic	false
C5D	CB	ALA- 263	4	0	Hydrophobic	false
O2C	ND2	ASN- 264	2.84	158.23	H-Bond (Protein Donor)	false
O6A	ND2	ASN- 294	2.97	158.18	H-Bond (Protein Donor)	false
C4A	CD2	TRP- 354	3.94	0	Hydrophobic	false
C2A	CE2	TRP- 354	3.83	0	Hydrophobic	false
C6A	CB	TRP- 354	4.04	0	Hydrophobic	false
O2A	O	HOH- 624	2.71	163.2	H-Bond (Protein Donor)	false
O3B	O	HOH- 668	2.99	143.85	H-Bond (Protein Donor)	false