scPDB - 3arp entry

Protein Data Bank Entry:

PDB ID : 3arp

Resolution :1.550 Å

Experimental Method : X-ray

Deposition Date : 2010-12-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Chitinase A
ID:	Q9AMP1_VIBHA
AC:	Q9AMP1
Organism:	Vibrio harveyi
Reign:	Bacteria
TaxID:	669
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	11.044
Number of residues:	28
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.777	1407.375

% Hydrophobic	% Polar
43.17	56.83
According to VolSite

Ligand :

HET Code:	DEQ
Formula:	C30H40N4
Molecular weight:	456.665 g/mol
DrugBank ID:	DB04209
Buried Surface Area:	41.46 %
Polar Surface area:	59.8 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	2
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	1
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
13.7647	-7.94829	25.8567

Binding mode :

What is Poseview ?

2D View
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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
C27	CZ2	TRP- 168	3.55	0	Hydrophobic	false
C30	CE2	TRP- 168	4.12	0	Hydrophobic	false
C7	CB	TRP- 168	4.22	0	Hydrophobic	false
DuAr	DuAr	TRP- 168	3.88	0	Aromatic Face/Face	false
DuAr	DuAr	TRP- 168	3.52	0	Aromatic Face/Face	false
C1	CG2	VAL- 205	4.23	0	Hydrophobic	false
C7	CG1	VAL- 205	3.8	0	Hydrophobic	false
C21	CD2	TRP- 275	4.42	0	Hydrophobic	false
C29	CZ3	TRP- 275	3.96	0	Hydrophobic	false
C23	CB	TRP- 275	3.72	0	Hydrophobic	false
C2	CB	THR- 276	3.64	0	Hydrophobic	false
C3	CD1	LEU- 277	3.91	0	Hydrophobic	false
C29	CB	ASP- 392	3.74	0	Hydrophobic	false
C20	CZ3	TRP- 397	4.05	0	Hydrophobic	false
C29	CH2	TRP- 397	4.35	0	Hydrophobic	false
C16	CB	TRP- 397	3.3	0	Hydrophobic	false
DuAr	DuAr	TRP- 397	3.73	0	Aromatic Face/Face	false
C25	CZ2	TRP- 570	3.76	0	Hydrophobic	false