scPDB - 2x94 entry

Protein Data Bank Entry:

PDB ID : 2x94

Resolution :1.880 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:	24.071
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.746	1535.625

% Hydrophobic	% Polar
29.45	70.55
According to VolSite

Ligand :

HET Code:	X94
Formula:	C17H27N2O5
Molecular weight:	339.407 g/mol
DrugBank ID:	-
Buried Surface Area:	60.74 %
Polar Surface area:	117.18 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	2
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
28.7733	3.65054	-43.9146

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
OAG	NE2	GLN- 265	3.01	166.54	H-Bond (Protein Donor)	false
O	NE2	HIS- 337	2.67	142.31	H-Bond (Protein Donor)	false
N	O	ALA- 338	2.82	138.76	H-Bond (Ligand Donor)	false
CB	CB	ALA- 338	3.94	0	Hydrophobic	false
CAK	CB	SER- 339	4.24	0	Hydrophobic	false
CAI	CB	HIS- 367	4.34	0	Hydrophobic	false
CAN	CZ	PHE- 441	4.25	0	Hydrophobic	false
OAD	NZ	LYS- 495	3.91	0	Ionic (Protein Cationic)	false
OAG	NZ	LYS- 495	2.77	0	Ionic (Protein Cationic)	false
OAG	NZ	LYS- 495	2.77	164.38	H-Bond (Protein Donor)	false
CAA	CE2	TYR- 496	3.81	0	Hydrophobic	false
O	NE2	HIS- 497	2.75	141.11	H-Bond (Protein Donor)	false
CAA	CG2	VAL- 502	4.16	0	Hydrophobic	false
OAG	OH	TYR- 504	2.64	160.87	H-Bond (Protein Donor)	false
OAC	OH	TYR- 507	2.66	165.03	H-Bond (Protein Donor)	false
CAT	CE1	TYR- 507	3.82	0	Hydrophobic	false
CAN	CD1	TYR- 507	4.19	0	Hydrophobic	false
CAL	CE2	PHE- 511	4.09	0	Hydrophobic	false
OAF	ZN	ZN- 1616	2.59	0	Metal Acceptor	false
OAC	ZN	ZN- 1616	1.92	0	Metal Acceptor	false