scPDB - 1w1v entry

Protein Data Bank Entry:

PDB ID : 1w1v

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2004-06-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Chitinase
ID:	Q54276_SERMA
AC:	Q54276
Organism:	Serratia marcescens
Reign:	Bacteria
TaxID:	615
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	23.099
Number of residues:	30
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.017	317.250

% Hydrophobic	% Polar
42.55	57.45
According to VolSite

Ligand :

HET Code:	ALJ
Formula:	C11H20N5O2
Molecular weight:	254.309 g/mol
DrugBank ID:	DB04433
Buried Surface Area:	60.51 %
Polar Surface area:	115.41 Å2

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

Mass center Coordinates

X	Y	Z
18.5972	41.6566	102.058

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
CGP	CZ	TYR- 10	3.38	0	Hydrophobic	false
CBP	CZ	PHE- 51	3.81	0	Hydrophobic	false
OP	N	TRP- 97	3.02	155.57	H-Bond (Protein Donor)	false
CBP	CB	ASP- 142	4.34	0	Hydrophobic	false
CGP	CB	ALA- 184	3.94	0	Hydrophobic	false
CBP	CE	MET- 212	4.06	0	Hydrophobic	false
O	OH	TYR- 214	2.62	138.43	H-Bond (Protein Donor)	false
CB	CZ	TYR- 292	4.27	0	Hydrophobic	false
CD	CZ	TYR- 292	3.9	0	Hydrophobic	false
CG	CE2	TRP- 403	3.8	0	Hydrophobic	false
NH1	O	HOH- 2348	2.6	138.58	H-Bond (Ligand Donor)	false