scPDB - 2x91 entry

Protein Data Bank Entry:

PDB ID : 2x91

Resolution :1.980 Å

Experimental Method : X-ray

Deposition Date : 2010-03-14

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_DROME
AC:	Q10714
Organism:	Drosophila melanogaster
Reign:	Eukaryota
TaxID:	7227
EC Number:	3.4.15.1

Chains:

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

Ligand binding site composition:

B-Factor:	24.360
Number of residues:	37
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	4
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.781	1346.625

% Hydrophobic	% Polar
31.58	68.42
According to VolSite

Ligand :

HET Code:	LPR
Formula:	C21H31N3O5
Molecular weight:	405.488 g/mol
DrugBank ID:	DB00722
Buried Surface Area:	51.39 %
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
28.3998	-2.19314	43.7739

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
O4	NE2	GLN- 265	3.23	143.84	H-Bond (Protein Donor)	false
O5	NE2	GLN- 265	3.17	155.1	H-Bond (Protein Donor)	false
O1	NE2	HIS- 337	2.73	144.8	H-Bond (Protein Donor)	false
N1	O	ALA- 338	2.96	141.71	H-Bond (Ligand Donor)	false
C12	CB	ALA- 338	4.29	0	Hydrophobic	false
C10	CB	ALA- 338	4.31	0	Hydrophobic	false
C14	CB	SER- 339	4.43	0	Hydrophobic	false
C21	CB	SER- 339	3.75	0	Hydrophobic	false
C10	CG2	THR- 364	4.23	0	Hydrophobic	false
C12	CG2	THR- 364	3.92	0	Hydrophobic	false
N1	OE2	GLU- 368	3.45	133.61	H-Bond (Ligand Donor)	false
O5	NZ	LYS- 495	2.81	171.6	H-Bond (Protein Donor)	false
O5	NZ	LYS- 495	2.81	0	Ionic (Protein Cationic)	false
O1	NE2	HIS- 497	2.85	146.05	H-Bond (Protein Donor)	false
C18	CG2	VAL- 502	3.54	0	Hydrophobic	false
O5	OH	TYR- 504	2.57	151.61	H-Bond (Protein Donor)	false
O2	OH	TYR- 507	2.73	167.67	H-Bond (Protein Donor)	false
O2	ZN	ZN- 1619	1.9	0	Metal Acceptor	false
O3	ZN	ZN- 1619	2.59	0	Metal Acceptor	false
N3	O	HOH- 2256	3.11	162.44	H-Bond (Ligand Donor)	false