scPDB - 3zos entry

Protein Data Bank Entry:

PDB ID : 3zos

Resolution :1.920 Å

Experimental Method : X-ray

Deposition Date : 2013-02-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Epithelial discoidin domain-containing receptor 1
ID:	DDR1_HUMAN
AC:	Q08345
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.10.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	57 %
B	43 %

Ligand binding site composition:

B-Factor:	21.112
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.364	610.875

% Hydrophobic	% Polar
57.46	42.54
According to VolSite

Ligand :

HET Code:	0LI
Formula:	C29H29F3N6O
Molecular weight:	534.575 g/mol
DrugBank ID:	DB08901
Buried Surface Area:	41.75 %
Polar Surface area:	68.22 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	3
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
2.36195	5.01328	-17.2563

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
C18	CG2	VAL- 799	4.1	0	Hydrophobic	false
F2	CG2	VAL- 799	3.54	0	Hydrophobic	false
F2	CB	GLN- 800	4	0	Hydrophobic	false
F3	CB	ALA- 803	3.98	0	Hydrophobic	false
F3	CB	ALA- 803	4.32	0	Hydrophobic	false
F3	CD1	LEU- 805	3.96	0	Hydrophobic	false
C17	CD1	LEU- 805	3.93	0	Hydrophobic	false
F1	CD2	LEU- 805	3.48	0	Hydrophobic	false
N2	O	ILE- 815	2.89	139.06	H-Bond (Ligand Donor)	false
C3	CG	LEU- 816	3.69	0	Hydrophobic	false
F2	CE1	PHE- 820	3.54	0	Hydrophobic	false
C7	CG2	ILE- 854	3.71	0	Hydrophobic	false