scPDB - 2c1z entry

Protein Data Bank Entry:

PDB ID : 2c1z

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2005-09-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Anthocyanidin 3-O-glucosyltransferase 2
ID:	UFOG_VITVI
AC:	P51094
Organism:	Vitis vinifera
Reign:	Eukaryota
TaxID:	29760
EC Number:	2.4.1.115

Chains:

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

Ligand binding site composition:

B-Factor:	24.393
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.040	1009.125

% Hydrophobic	% Polar
50.84	49.16
According to VolSite

Ligand :

HET Code:	KMP
Formula:	C15H8O6
Molecular weight:	284.220 g/mol
DrugBank ID:	DB01852
Buried Surface Area:	61.3 %
Polar Surface area:	112.88 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
1.31229	-15.7883	24.7157

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
O13	OG	SER- 18	2.72	159.3	H-Bond (Protein Donor)	false
O13	NE2	HIS- 20	3.37	124.96	H-Bond (Protein Donor)	false
O27	NE2	HIS- 20	2.7	161.89	H-Bond (Protein Donor)	false
C6	CG	GLN- 84	4.5	0	Hydrophobic	false
O29	NE2	GLN- 84	3.03	166.92	H-Bond (Protein Donor)	false
C1	CD1	ILE- 87	3.68	0	Hydrophobic	false
O24	NE2	HIS- 150	2.93	140.86	H-Bond (Protein Donor)	false
O24	NE2	GLN- 188	3.35	163.44	H-Bond (Protein Donor)	false
C17	CG	GLN- 188	4.26	0	Hydrophobic	false
C16	CD2	LEU- 204	4.06	0	Hydrophobic	false
C2	CG2	VAL- 281	4.46	0	Hydrophobic	false
C18	CB	ASP- 374	3.83	0	Hydrophobic	false