scPDB - 3pww entry

Protein Data Bank Entry:

PDB ID : 3pww

Resolution :1.220 Å

Experimental Method : X-ray

Deposition Date : 2010-12-09

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:	9.368
Number of residues:	42
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.667	644.625

% Hydrophobic	% Polar
42.41	57.59
According to VolSite

Ligand :

HET Code:	ROC
Formula:	C38H51N6O5
Molecular weight:	671.849 g/mol
DrugBank ID:	DB01232
Buried Surface Area:	56.17 %
Polar Surface area:	167.94 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
-1.50816	4.80537	9.1858

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
C5	CD1	ILE- 10	3.8	0	Hydrophobic	false
C7	CB	ASP- 15	3.28	0	Hydrophobic	false
C4	CB	ALA- 16	4.02	0	Hydrophobic	false
O2	OD2	ASP- 35	2.69	156.7	H-Bond (Ligand Donor)	false
N3	O	GLY- 37	2.79	162.36	H-Bond (Ligand Donor)	false
C11	CB	SER- 38	4	0	Hydrophobic	false
C22	CB	SER- 38	4.25	0	Hydrophobic	false
C22	CD1	ILE- 77	3.92	0	Hydrophobic	false
C9	CD2	TYR- 79	4.13	0	Hydrophobic	false
CB1	CD2	TYR- 79	3.92	0	Hydrophobic	false
CD1	CB	TYR- 79	3.95	0	Hydrophobic	false
C22	CD2	TYR- 79	3.67	0	Hydrophobic	false
O1	N	GLY- 80	2.91	125.14	H-Bond (Protein Donor)	false
CB	CB	ASP- 81	3.88	0	Hydrophobic	false
CE2	CD1	ILE- 122	4.4	0	Hydrophobic	false
CE2	CD1	LEU- 125	4.16	0	Hydrophobic	false
CG1	CD2	LEU- 125	3.74	0	Hydrophobic	false
C11	CD1	LEU- 133	4.16	0	Hydrophobic	false
C31	CE2	PHE- 194	3.57	0	Hydrophobic	false
C41	CZ	PHE- 194	3.58	0	Hydrophobic	false
C3A	CD1	ILE- 217	3.6	0	Hydrophobic	false
N11	OD1	ASP- 219	2.9	172.07	H-Bond (Ligand Donor)	false
N11	OD1	ASP- 219	2.9	0	Ionic (Ligand Cationic)	false
N2	O	GLY- 221	2.79	156.98	H-Bond (Ligand Donor)	false
O	N	THR- 223	2.78	163.59	H-Bond (Protein Donor)	false
C61	CG2	ILE- 300	4.04	0	Hydrophobic	false
C71	CG2	ILE- 302	4	0	Hydrophobic	false
C71	CD1	ILE- 304	3.54	0	Hydrophobic	false