scPDB - 2x96 entry

Protein Data Bank Entry:

PDB ID : 2x96

Resolution :1.850 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:	23.542
Number of residues:	49
Including
Standard Amino Acids:	45
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.528	901.125

% Hydrophobic	% Polar
32.58	67.42
According to VolSite

Ligand :

HET Code:	RX3
Formula:	C33H34N3O7P
Molecular weight:	615.613 g/mol
DrugBank ID:	-
Buried Surface Area:	57.24 %
Polar Surface area:	173.29 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	5
Aromatic rings:	4
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
27.8657	1.75809	22.5807

Binding mode :

What is Poseview ?

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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	OE1	GLN- 266	3.06	131.53	H-Bond (Ligand Donor)	false
O5	NE2	HIS- 337	2.77	161.03	H-Bond (Protein Donor)	false
C22	CB	ALA- 338	3.63	0	Hydrophobic	false
C13	CB	SER- 339	3.7	0	Hydrophobic	false
O2	N	ALA- 340	2.57	159.57	H-Bond (Protein Donor)	false
C2	CB	ALA- 340	4.23	0	Hydrophobic	false
C21	CG2	THR- 364	3.9	0	Hydrophobic	false
C2	CB	HIS- 371	4.49	0	Hydrophobic	false
C2	CZ	PHE- 375	4.07	0	Hydrophobic	false
DuAr	DuAr	HIS- 394	3.98	0	Aromatic Face/Face	false
C6	CB	HIS- 394	3.77	0	Hydrophobic	false
C25	CZ	PHE- 441	3.64	0	Hydrophobic	false
OXT	NZ	LYS- 495	2.68	166.05	H-Bond (Protein Donor)	false
OXT	NZ	LYS- 495	2.68	0	Ionic (Protein Cationic)	false
O6	NZ	LYS- 495	3.79	0	Ionic (Protein Cationic)	false
O5	NE2	HIS- 497	2.75	126.63	H-Bond (Protein Donor)	false
C12	CG1	VAL- 502	3.7	0	Hydrophobic	false
C14	CG2	VAL- 502	3.43	0	Hydrophobic	false
OXT	OH	TYR- 504	2.54	166.1	H-Bond (Protein Donor)	false
C25	CZ	TYR- 504	4.25	0	Hydrophobic	false
C25	CD1	TYR- 507	3.78	0	Hydrophobic	false
C18	CE1	TYR- 507	4.49	0	Hydrophobic	false
O3	OH	TYR- 507	2.69	172.82	H-Bond (Protein Donor)	false
O3	ZN	ZN- 1617	1.97	0	Metal Acceptor	false
O4	ZN	ZN- 1617	2.72	0	Metal Acceptor	false
N1	O	HOH- 2463	3.31	147.04	H-Bond (Ligand Donor)	false