scPDB - 2x97 entry

Protein Data Bank Entry:

PDB ID : 2x97

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:	22.449
Number of residues:	39
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	4
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.325	2109.375

% Hydrophobic	% Polar
32.48	67.52
According to VolSite

Ligand :

HET Code:	RX4
Formula:	C21H29N4O8P
Molecular weight:	496.451 g/mol
DrugBank ID:	-
Buried Surface Area:	57.17 %
Polar Surface area:	220.45 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	4
Rings:	1
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
27.1527	0.377765	45.2431

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
O	NE2	GLN- 265	3.13	168.84	H-Bond (Protein Donor)	false
OAH	NE2	HIS- 337	2.86	162.71	H-Bond (Protein Donor)	false
CAB	CB	ALA- 338	4.22	0	Hydrophobic	false
CAQ	CB	SER- 339	3.99	0	Hydrophobic	false
OAI	N	ALA- 340	2.95	159.52	H-Bond (Protein Donor)	false
NAU	O	ALA- 340	2.78	165.53	H-Bond (Ligand Donor)	false
CAA	CD2	TRP- 341	4.28	0	Hydrophobic	false
CAB	CG2	THR- 364	4.22	0	Hydrophobic	false
O4	OE1	GLU- 368	2.64	143.55	H-Bond (Protein Donor)	false
CAR	CB	HIS- 371	4.41	0	Hydrophobic	false
CAR	CZ	PHE- 375	4.35	0	Hydrophobic	false
CB	CZ	PHE- 441	3.74	0	Hydrophobic	false
O	NZ	LYS- 495	2.95	140.45	H-Bond (Protein Donor)	false
OAH	NE2	HIS- 497	2.88	130.36	H-Bond (Protein Donor)	false
CAP	CG1	VAL- 502	3.75	0	Hydrophobic	false
CAN	CG2	VAL- 502	3.53	0	Hydrophobic	false
O	OH	TYR- 504	2.62	156.06	H-Bond (Protein Donor)	false
O3	OH	TYR- 507	2.86	166.6	H-Bond (Protein Donor)	false
CB	CD1	TYR- 507	3.66	0	Hydrophobic	false
O4	ZN	ZN- 1616	2.58	0	Metal Acceptor	false
O3	ZN	ZN- 1616	1.87	0	Metal Acceptor	false
NAW	O	HOH- 2529	2.87	158.01	H-Bond (Ligand Donor)	false