scPDB - 2h7j entry

Protein Data Bank Entry:

PDB ID : 2h7j

Resolution :1.500 Å

Experimental Method : X-ray

Deposition Date : 2006-06-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cathepsin S
ID:	CATS_HUMAN
AC:	P25774
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.22.27

Chains:

Chain Name:	Percentage of Residues within binding site
A	97 %
B	3 %

Ligand binding site composition:

B-Factor:	11.898
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.196	742.500

% Hydrophobic	% Polar
55.00	45.00
According to VolSite

Ligand :

HET Code:	H7J
Formula:	C21H28N4O2
Molecular weight:	368.473 g/mol
DrugBank ID:	DB07878
Buried Surface Area:	53.17 %
Polar Surface area:	76.88 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
22.4471	37.0773	11.9774

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
O	NE2	GLN- 19	3.07	145.12	H-Bond (Protein Donor)	false
C26	SG	CYS- 25	4.34	0	Hydrophobic	false
C	CB	CYS- 25	3.34	0	Hydrophobic	false
O	N	CYS- 25	3.22	156.34	H-Bond (Protein Donor)	false
C15	CB	TRP- 26	4.36	0	Hydrophobic	false
C23	CD	LYS- 64	4.04	0	Hydrophobic	false
C22	CG	LYS- 64	4.08	0	Hydrophobic	false
N17	O	GLY- 69	2.9	127.93	H-Bond (Ligand Donor)	false
N11	N	GLY- 69	3.13	168.93	H-Bond (Protein Donor)	false
C27	CD1	PHE- 70	4.28	0	Hydrophobic	false
C26	SD	MET- 71	4.06	0	Hydrophobic	false
C	CB	HIS- 164	4.01	0	Hydrophobic	false