scPDB - 3eb0 entry

Protein Data Bank Entry:

PDB ID : 3eb0

Resolution :2.650 Å

Experimental Method : X-ray

Deposition Date : 2008-08-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	A3FQN0_CRYPI
AC:	A3FQN0
Organism:	Cryptosporidium parvum
Reign:	Eukaryota
TaxID:	353152
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	20.921
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.899	887.625

% Hydrophobic	% Polar
42.59	57.41
According to VolSite

Ligand :

HET Code:	DRK
Formula:	C20H19N3O4
Molecular weight:	365.383 g/mol
DrugBank ID:	DB07676
Buried Surface Area:	60.5 %
Polar Surface area:	106.94 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
47.9817	7.34544	1.46859

Binding mode :

What is Poseview ?

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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
CAM	CB	LEU- 15	4.11	0	Hydrophobic	false
CAY	CD1	LEU- 15	3.79	0	Hydrophobic	false
CAM	CB	VAL- 23	4.48	0	Hydrophobic	false
CAK	CG1	VAL- 23	3.89	0	Hydrophobic	false
CAH	CB	ALA- 36	4.33	0	Hydrophobic	false
CAZ	CB	ALA- 36	4.21	0	Hydrophobic	false
CAH	CG2	ILE- 63	4.24	0	Hydrophobic	false
CAE	CE	MET- 117	3.5	0	Hydrophobic	false
NAP	O	GLU- 118	3.12	156.88	H-Bond (Ligand Donor)	false
OAA	N	VAL- 120	2.98	168.11	H-Bond (Protein Donor)	false
NAQ	O	VAL- 120	3.11	132.71	H-Bond (Ligand Donor)	false
CAF	CG2	THR- 123	3.8	0	Hydrophobic	false
CAL	CB	GLN- 170	3.8	0	Hydrophobic	false
CAZ	CD1	LEU- 173	4.13	0	Hydrophobic	false
CAX	CD2	LEU- 173	4.17	0	Hydrophobic	false
CAH	CB	CYS- 184	3.99	0	Hydrophobic	false
CAK	SG	CYS- 184	3.87	0	Hydrophobic	false
CAG	CB	ASP- 185	4.04	0	Hydrophobic	false