scPDB - 1j37 entry

Protein Data Bank Entry:

PDB ID : 1j37

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2003-01-20

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:	17.856
Number of residues:	23
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.785	1282.500

% Hydrophobic	% Polar
34.21	65.79
According to VolSite

Ligand :

HET Code:	X8Z
Formula:	C9H14NO3S
Molecular weight:	216.277 g/mol
DrugBank ID:	DB01197
Buried Surface Area:	58.04 %
Polar Surface area:	99.24 Å2

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

Mass center Coordinates

X	Y	Z
12.6581	-3.58614	18.4324

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
O2	NE2	GLN- 265	2.95	155.96	H-Bond (Protein Donor)	false
O3	NE2	HIS- 337	3.19	147.6	H-Bond (Protein Donor)	false
C3	CB	ALA- 338	4.42	0	Hydrophobic	false
C7	CZ	PHE- 441	3.86	0	Hydrophobic	false
O2	NZ	LYS- 495	2.84	0	Ionic (Protein Cationic)	false
O1	NE2	HIS- 497	2.75	140.15	H-Bond (Protein Donor)	false
O2	OH	TYR- 504	2.91	161.99	H-Bond (Protein Donor)	false
C1	CE1	TYR- 507	3.88	0	Hydrophobic	false
C7	CD1	TYR- 507	4.2	0	Hydrophobic	false