scPDB - 1r4l entry

Protein Data Bank Entry:

PDB ID : 1r4l

Resolution :3.000 Å

Experimental Method : X-ray

Deposition Date : 2003-10-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Angiotensin-converting enzyme 2
ID:	ACE2_HUMAN
AC:	Q9BYF1
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.17.23

Chains:

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

Ligand binding site composition:

B-Factor:	51.778
Number of residues:	36
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.139	2635.875

% Hydrophobic	% Polar
35.47	64.53
According to VolSite

Ligand :

HET Code:	XX5
Formula:	C19H22Cl2N3O4
Molecular weight:	427.302 g/mol
DrugBank ID:	DB12271
Buried Surface Area:	60.96 %
Polar Surface area:	114.69 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
41.3994	5.85057	28.0822

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
CL28	CB	GLU- 145	4.23	0	Hydrophobic	false
O12	CZ	ARG- 273	3.59	0	Ionic (Protein Cationic)	false
O13	CZ	ARG- 273	3.69	0	Ionic (Protein Cationic)	false
O12	NH1	ARG- 273	2.74	163.32	H-Bond (Protein Donor)	false
O13	NH2	ARG- 273	2.93	159.82	H-Bond (Protein Donor)	false
CL28	CB	CYS- 344	4.47	0	Hydrophobic	false
O13	NE2	HIS- 345	2.66	139.65	H-Bond (Protein Donor)	false
N9	O	PRO- 346	3.09	129.11	H-Bond (Ligand Donor)	false
C14	CG	PRO- 346	3.96	0	Hydrophobic	false
C23	CG	PRO- 346	3.39	0	Hydrophobic	false
C23	CG	PRO- 346	3.39	0	Hydrophobic	false
C7	CG2	THR- 347	4.03	0	Hydrophobic	false
CL24	CE	MET- 360	3.72	0	Hydrophobic	false
CL24	CD	LYS- 363	4.29	0	Hydrophobic	false
N9	OE2	GLU- 375	3.86	0	Ionic (Ligand Cationic)	false
C5	CE2	PHE- 504	4.08	0	Hydrophobic	false
C7	CE2	PHE- 504	3.6	0	Hydrophobic	false
C7	CZ	TYR- 510	3.38	0	Hydrophobic	false
C8	CD1	TYR- 510	3.42	0	Hydrophobic	false
O1	OH	TYR- 515	3.24	142.83	H-Bond (Protein Donor)	false
O1	ZN	ZN- 803	2.04	0	Metal Acceptor	false
O3	ZN	ZN- 803	2.62	0	Metal Acceptor	false