scPDB - 3t7q entry

Protein Data Bank Entry:

PDB ID : 3t7q

Resolution :1.300 Å

Experimental Method : X-ray

Deposition Date : 2011-07-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Endothiapepsin
ID:	CARP_CRYPA
AC:	P11838
Organism:	Cryphonectria parasitica
Reign:	Eukaryota
TaxID:	5116
EC Number:	3.4.23.22

Chains:

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

Ligand binding site composition:

B-Factor:	12.420
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.242	364.500

% Hydrophobic	% Polar
37.04	62.96
According to VolSite

Ligand :

HET Code:	RB4
Formula:	C25H26N3O3S
Molecular weight:	448.557 g/mol
DrugBank ID:	-
Buried Surface Area:	47.51 %
Polar Surface area:	116.04 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	3
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
-3.38893	4.59122	8.47304

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
C12	CD2	TYR- 79	3.69	0	Hydrophobic	false
N3	OD2	ASP- 81	2.63	147.66	H-Bond (Ligand Donor)	false
C4	CB	ASP- 81	3.8	0	Hydrophobic	false
C23	CD1	ILE- 122	3.7	0	Hydrophobic	false
C12	CD2	LEU- 125	3.65	0	Hydrophobic	false
C22	CD1	LEU- 125	4.35	0	Hydrophobic	false
N2	O	GLY- 221	2.68	136.98	H-Bond (Ligand Donor)	false
C6	CD1	ILE- 300	3.62	0	Hydrophobic	false
S1	CD1	ILE- 304	3.93	0	Hydrophobic	false
N2	O	HOH- 507	2.62	145.65	H-Bond (Ligand Donor)	false