scPDB - 2x95 entry

Protein Data Bank Entry:

PDB ID : 2x95

Resolution :1.960 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:	23.167
Number of residues:	42
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.232	2487.375

% Hydrophobic	% Polar
34.46	65.54
According to VolSite

Ligand :

HET Code:	X95
Formula:	C27H34N4O5
Molecular weight:	494.583 g/mol
DrugBank ID:	-
Buried Surface Area:	53.99 %
Polar Surface area:	169.39 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	4
Rings:	3
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	15

Mass center Coordinates

X	Y	Z
28.4317	-3.4375	-24.6495

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
OAF	NE2	GLN- 265	3.17	148.11	H-Bond (Protein Donor)	false
N	NE2	HIS- 337	3.03	168.38	H-Bond (Ligand Donor)	false
N	O	ALA- 338	2.91	142.72	H-Bond (Ligand Donor)	false
CAU	CB	ALA- 338	4.02	0	Hydrophobic	false
CB	CB	SER- 339	4.34	0	Hydrophobic	false
CAM	CB	SER- 339	3.77	0	Hydrophobic	false
CAR	CG2	THR- 364	3.83	0	Hydrophobic	false
CAN	CB	HIS- 367	4.2	0	Hydrophobic	false
N	OE2	GLU- 368	3.58	0	Ionic (Ligand Cationic)	false
NXZ	OD1	ASP- 399	3.5	132.61	H-Bond (Ligand Donor)	false
NXZ	OD2	ASP- 399	3.06	148.33	H-Bond (Ligand Donor)	false
CAW	CZ	PHE- 441	3.95	0	Hydrophobic	false
OAC	NZ	LYS- 495	3.29	133.01	H-Bond (Protein Donor)	false
OAF	NZ	LYS- 495	2.92	167.07	H-Bond (Protein Donor)	false
OAC	NZ	LYS- 495	3.29	0	Ionic (Protein Cationic)	false
OAF	NZ	LYS- 495	2.92	0	Ionic (Protein Cationic)	false
OAD	NE2	HIS- 497	2.67	142.63	H-Bond (Protein Donor)	false
CAT	CG1	VAL- 502	4.46	0	Hydrophobic	false
CAL	CG2	VAL- 502	3.55	0	Hydrophobic	false
CAW	CD1	TYR- 507	3.72	0	Hydrophobic	false
O	OH	TYR- 507	2.95	163.44	H-Bond (Protein Donor)	false
O	ZN	ZN- 1615	1.82	0	Metal Acceptor	false