scPDB - 2cf6 entry

Protein Data Bank Entry:

PDB ID : 2cf6

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2006-02-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cinnamyl alcohol dehydrogenase 5
ID:	CADH5_ARATH
AC:	O49482
Organism:	Arabidopsis thaliana
Reign:	Eukaryota
TaxID:	3702
EC Number:	1.1.1.195

Chains:

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

Ligand binding site composition:

B-Factor:	11.093
Number of residues:	44
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
1.486	1137.375

% Hydrophobic	% Polar
50.45	49.55
According to VolSite

Ligand :

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	50.5 %
Polar Surface area:	405.54 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
52.0051	34.0276	85.8153

Binding mode :

What is Poseview ?

2D View
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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
C3D	CB	HIS- 48	4.03	0	Hydrophobic	false
O2D	OG1	THR- 49	2.91	153.63	H-Bond (Ligand Donor)	false
O7N	OG1	THR- 167	3.32	166.39	H-Bond (Protein Donor)	false
C4N	CG2	THR- 167	3.61	0	Hydrophobic	false
C5D	CG2	VAL- 192	4.39	0	Hydrophobic	false
C5N	CG2	VAL- 192	3.61	0	Hydrophobic	false
O1X	OG	SER- 211	2.77	151.46	H-Bond (Protein Donor)	false
O2X	N	SER- 212	2.62	152.29	H-Bond (Protein Donor)	false
O3B	NZ	LYS- 216	2.75	137.38	H-Bond (Protein Donor)	false
C5B	CG	PRO- 253	4.11	0	Hydrophobic	false
C4D	CB	PRO- 253	4.37	0	Hydrophobic	false
N7N	O	SER- 298	3.17	141.9	H-Bond (Ligand Donor)	false
O7N	N	ILE- 300	2.95	155.57	H-Bond (Protein Donor)	false
C4N	CG2	ILE- 300	4.4	0	Hydrophobic	false