scPDB - 1u9q entry

Protein Data Bank Entry:

PDB ID : 1u9q

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2004-08-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cruzipain
ID:	CYSP_TRYCR
AC:	P25779
Organism:	Trypanosoma cruzi
Reign:	Eukaryota
TaxID:	5693
EC Number:	3.4.22.51

Chains:

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

Ligand binding site composition:

B-Factor:	11.897
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.652	617.625

% Hydrophobic	% Polar
39.34	60.66
According to VolSite

Ligand :

HET Code:	186
Formula:	C23H24N2O5
Molecular weight:	408.447 g/mol
DrugBank ID:	DB01810
Buried Surface Area:	51.58 %
Polar Surface area:	101.57 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
2.25683	11.3111	6.2299

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
O10	NE2	GLN- 19	2.84	132.02	H-Bond (Protein Donor)	false
C30	CB	SER- 61	3.99	0	Hydrophobic	false
O26	N	GLY- 66	3.34	130.4	H-Bond (Protein Donor)	false
O19	N	GLY- 66	3.05	123.03	H-Bond (Protein Donor)	false
C32	CG	LEU- 67	3.84	0	Hydrophobic	false
C33	CD2	LEU- 67	3.69	0	Hydrophobic	false
C23	CD2	LEU- 67	3.84	0	Hydrophobic	false
C25	SD	MET- 68	3.7	0	Hydrophobic	false
C24	CE	MET- 68	3.73	0	Hydrophobic	false
C23	CB	ALA- 133	3.62	0	Hydrophobic	false
C22	CB	LEU- 157	3.8	0	Hydrophobic	false
N11	O	ASP- 158	3.12	155.09	H-Bond (Ligand Donor)	false
C23	CG	GLU- 205	4.2	0	Hydrophobic	false