scPDB - 3nh8 entry

Protein Data Bank Entry:

PDB ID : 3nh8

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2010-06-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	N-acyl-aromatic-L-amino acid amidohydrolase (carboxylate-forming)
ID:	ACY3_MOUSE
AC:	Q91XE4
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	3.5.1.114

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	38.816
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.350	556.875

% Hydrophobic	% Polar
52.12	47.88
According to VolSite

Ligand :

HET Code:	DC2
Formula:	C7H10Cl2NO3S
Molecular weight:	259.130 g/mol
DrugBank ID:	-
Buried Surface Area:	67.8 %
Polar Surface area:	94.53 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	0
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-10.0264	-33.6705	-7.6155

Binding mode :

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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
O1	NH2	ARG- 63	3.36	130.44	H-Bond (Protein Donor)	false
O7	NH1	ARG- 63	2.75	154.87	H-Bond (Protein Donor)	false
O7	NH2	ARG- 63	3.3	130.34	H-Bond (Protein Donor)	false
OXT	NH2	ARG- 63	3.48	151.67	H-Bond (Protein Donor)	false
O1	CZ	ARG- 71	3.72	0	Ionic (Protein Cationic)	false
O1	NH1	ARG- 71	2.93	163.46	H-Bond (Protein Donor)	false
C9	CD1	ILE- 127	3.87	0	Hydrophobic	false
C12	CG2	ILE- 127	3.92	0	Hydrophobic	false
CL2	CE2	TYR- 156	4.16	0	Hydrophobic	false
C12	CD2	TYR- 156	4.36	0	Hydrophobic	false
CL1	CB	SER- 165	4.33	0	Hydrophobic	false
CL1	SG	CYS- 175	3.62	0	Hydrophobic	false
S10	SG	CYS- 175	3.72	0	Hydrophobic	false
C8	CG	GLU- 284	3.39	0	Hydrophobic	false
C8	CB	ALA- 286	4.46	0	Hydrophobic	false
C8	CE1	TYR- 287	3.48	0	Hydrophobic	false
O7	ZN	ZN- 319	2.26	0	Metal Acceptor	false