scPDB - 3t6i entry

Protein Data Bank Entry:

PDB ID : 3t6i

Resolution :1.320 Å

Experimental Method : X-ray

Deposition Date : 2011-07-28

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:	11.307
Number of residues:	37
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.431	705.375

% Hydrophobic	% Polar
41.15	58.85
According to VolSite

Ligand :

HET Code:	NC8
Formula:	C30H34BrN4O3
Molecular weight:	578.520 g/mol
DrugBank ID:	-
Buried Surface Area:	46.27 %
Polar Surface area:	115.26 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
-0.423658	8.52339	11.2624

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
N1	OD1	ASP- 35	2.84	167.83	H-Bond (Ligand Donor)	false
N1	OD1	ASP- 35	2.84	0	Ionic (Ligand Cationic)	false
N1	OD2	ASP- 35	3.26	0	Ionic (Ligand Cationic)	false
C21	CB	SER- 38	4.06	0	Hydrophobic	false
C23	CD1	ILE- 77	3.44	0	Hydrophobic	false
C11	CB	TYR- 79	4.42	0	Hydrophobic	false
O1	N	GLY- 80	2.85	150.08	H-Bond (Protein Donor)	false
N3	O	LEU- 133	3.1	151.12	H-Bond (Ligand Donor)	false
C20	CD1	LEU- 133	4.01	0	Hydrophobic	false
C21	CB	LEU- 133	3.91	0	Hydrophobic	false
N1	OD2	ASP- 219	3	0	Ionic (Ligand Cationic)	false
N1	OD1	ASP- 219	2.74	0	Ionic (Ligand Cationic)	false
N1	OD1	ASP- 219	2.74	155.02	H-Bond (Ligand Donor)	false
BR1	CD1	TYR- 226	3.57	0	Hydrophobic	false
C16	CG2	ILE- 300	3.69	0	Hydrophobic	false
C18	CD1	ILE- 300	3.86	0	Hydrophobic	false
BR1	CG2	ILE- 300	3.27	0	Hydrophobic	false
C19	CD1	ILE- 304	3.87	0	Hydrophobic	false