scPDB - 1o86 entry

Protein Data Bank Entry:

PDB ID : 1o86

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2002-11-25

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
ID:	ACE_HUMAN
AC:	P12821
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.2.1

Chains:

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

Ligand binding site composition:

B-Factor:	15.088
Number of residues:	36
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.538	1900.125

% Hydrophobic	% Polar
44.40	55.60
According to VolSite

Ligand :

HET Code:	LPR
Formula:	C21H31N3O5
Molecular weight:	405.488 g/mol
DrugBank ID:	DB00722
Buried Surface Area:	54.6 %
Polar Surface area:	144.82 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	2
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
41.0136	34.3252	46.4412

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
N3	OE2	GLU- 162	3.45	133.38	H-Bond (Ligand Donor)	false
N3	OE2	GLU- 162	3.45	0	Ionic (Ligand Cationic)	false
O4	NE2	GLN- 281	3.22	149.94	H-Bond (Protein Donor)	false
O5	NE2	GLN- 281	3.3	137.24	H-Bond (Protein Donor)	false
O1	NE2	HIS- 353	2.76	139.84	H-Bond (Protein Donor)	false
N1	O	ALA- 354	2.92	129.88	H-Bond (Ligand Donor)	false
C12	CB	ALA- 354	4.47	0	Hydrophobic	false
C10	CB	ALA- 354	4.1	0	Hydrophobic	false
C14	CB	SER- 355	4.25	0	Hydrophobic	false
C17	CB	SER- 355	3.98	0	Hydrophobic	false
C10	CG1	VAL- 380	4.12	0	Hydrophobic	false
C12	CG2	VAL- 380	3.86	0	Hydrophobic	false
O2	OE2	GLU- 384	2.7	150.76	H-Bond (Protein Donor)	false
N1	OE2	GLU- 384	3.44	140.14	H-Bond (Ligand Donor)	false
O4	NZ	LYS- 511	2.93	164.06	H-Bond (Protein Donor)	false
O4	NZ	LYS- 511	2.93	0	Ionic (Protein Cationic)	false
C15	CE2	PHE- 512	4.45	0	Hydrophobic	false
O1	NE2	HIS- 513	2.94	137.87	H-Bond (Protein Donor)	false
C15	CG1	VAL- 518	4.09	0	Hydrophobic	false
C21	CG2	VAL- 518	3.77	0	Hydrophobic	false
O4	OH	TYR- 520	2.56	162.28	H-Bond (Protein Donor)	false
O3	OH	TYR- 523	2.77	176.21	H-Bond (Protein Donor)	false
O2	ZN	ZN- 701	2.61	0	Metal Acceptor	false
O3	ZN	ZN- 701	2.14	0	Metal Acceptor	false