scPDB - 2p0r entry

Protein Data Bank Entry:

PDB ID : 2p0r

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2007-03-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Calpain-9
ID:	CAN9_HUMAN
AC:	O14815
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	10 %
B	90 %

Ligand binding site composition:

B-Factor:	41.781
Number of residues:	34
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.651	344.250

% Hydrophobic	% Polar
42.16	57.84
According to VolSite

Ligand :

HET Code:	LEU_LEU_ACE_AR7
Formula:	C18H38N6O3
Molecular weight:	386.533 g/mol
DrugBank ID:	-
Buried Surface Area:	45.73 %
Polar Surface area:	168.92 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	6
Rings:	0
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	1
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
-2.7785	18.2576	59.686

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
CZ	OE1	GLU- 59	3.88	0	Ionic (Ligand Cationic)	false
NH1	OE1	GLU- 59	2.94	123.49	H-Bond (Ligand Donor)	false
CD	CG	GLN- 62	4.33	0	Hydrophobic	false
CB	SG	CYS- 97	4.11	0	Hydrophobic	false
O	N	CYS- 97	3.2	155.17	H-Bond (Protein Donor)	false
CB	CB	TRP- 98	4.21	0	Hydrophobic	false
N	O	GLY- 190	3.14	140.09	H-Bond (Ligand Donor)	false
O	N	GLY- 190	3.01	139.18	H-Bond (Protein Donor)	false
CD2	CB	SER- 191	4.29	0	Hydrophobic	false
CD1	CB	ALA- 192	4.11	0	Hydrophobic	false
CG	CG	PHE- 233	4.39	0	Hydrophobic	false
CD1	CD1	PHE- 233	3.73	0	Hydrophobic	false
CD2	CD2	PHE- 233	3.5	0	Hydrophobic	false
CB	CG	GLU- 243	4.07	0	Hydrophobic	false
N	O	GLY- 253	2.94	165.75	H-Bond (Ligand Donor)	false
CB	CB	ALA- 255	4.28	0	Hydrophobic	false
CD1	CB	ALA- 255	3.76	0	Hydrophobic	false
O	O	HOH- 1105	2.63	179.95	H-Bond (Protein Donor)	false