scPDB - 1e81 entry

Protein Data Bank Entry:

PDB ID : 1e81

Resolution :2.050 Å

Experimental Method : X-ray

Deposition Date : 2000-09-15

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
E	100 %

Ligand binding site composition:

B-Factor:	23.184
Number of residues:	40
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.754	752.625

% Hydrophobic	% Polar
39.46	60.54
According to VolSite

Ligand :

HET Code:	M91
Formula:	C34H50N5O6S
Molecular weight:	656.856 g/mol
DrugBank ID:	-
Buried Surface Area:	57.91 %
Polar Surface area:	181.21 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	4
Rings:	4
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	15

Mass center Coordinates

X	Y	Z
34.817	-8.10554	-0.460065

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
C15	CD1	ILE- 7	3.81	0	Hydrophobic	false
C14	CB	ASP- 12	3.6	0	Hydrophobic	false
C14	CB	ALA- 13	4.18	0	Hydrophobic	false
O5	OD1	ASP- 32	2.55	135.87	H-Bond (Ligand Donor)	false
O5	OD2	ASP- 32	2.99	134.64	H-Bond (Ligand Donor)	false
C21	CB	ASP- 32	4.46	0	Hydrophobic	false
C28	CD2	TYR- 75	4.12	0	Hydrophobic	false
C22	CD2	TYR- 75	3.91	0	Hydrophobic	false
C24	CG	TYR- 75	3.89	0	Hydrophobic	false
O6	N	GLY- 76	3.02	145.2	H-Bond (Protein Donor)	false
N3	OD2	ASP- 77	3.08	165.53	H-Bond (Ligand Donor)	false
O4	N	ASP- 77	3.44	164.59	H-Bond (Protein Donor)	false
C17	CB	ASP- 77	3.6	0	Hydrophobic	false
C26	CB	SER- 79	4.21	0	Hydrophobic	false
C26	CZ	PHE- 111	3.95	0	Hydrophobic	false
C27	CE1	PHE- 111	4.02	0	Hydrophobic	false
C13	CD1	ILE- 117	3.95	0	Hydrophobic	false
C23	CD2	LEU- 120	3.76	0	Hydrophobic	false
N4	O	GLY- 217	3.19	134.93	H-Bond (Ligand Donor)	false
N4	OG1	THR- 218	3.36	124.95	H-Bond (Ligand Donor)	false
C3	CG2	THR- 219	4.27	0	Hydrophobic	false
O3	N	THR- 219	3.12	166.09	H-Bond (Protein Donor)	false
C3	CD2	LEU- 220	4.38	0	Hydrophobic	false
C18	CE1	TYR- 222	4.37	0	Hydrophobic	false
C2	CE2	PHE- 284	4.46	0	Hydrophobic	false
C18	CG1	ILE- 297	4.21	0	Hydrophobic	false
C18	CD1	ILE- 301	3.73	0	Hydrophobic	false