scPDB - 1owd entry

Protein Data Bank Entry:

PDB ID : 1owd

Resolution :2.320 Å

Experimental Method : X-ray

Deposition Date : 2003-03-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	8.200	8.200	8.200	0.000	8.200	2

List of CHEMBLId :

CHEMBL108447

Binding Site :

Uniprot Annotation

Name:	Urokinase-type plasminogen activator
ID:	UROK_HUMAN
AC:	P00749
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.21.73

Chains:

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

Ligand binding site composition:

B-Factor:	11.339
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.287	270.000

% Hydrophobic	% Polar
25.00	75.00
According to VolSite

Ligand :

HET Code:	497
Formula:	C23H26N4O
Molecular weight:	374.479 g/mol
DrugBank ID:	DB02551
Buried Surface Area:	45.44 %
Polar Surface area:	97.32 Å2

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

Mass center Coordinates

X	Y	Z
23.9868	14.8255	32.319

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
C25	CB	HIS- 45	4.22	0	Hydrophobic	false
N37	OD2	ASP- 49	2.68	164.47	H-Bond (Ligand Donor)	false
N37	OD2	ASP- 49	2.68	0	Ionic (Ligand Cationic)	false
C17	OD1	ASP- 191	3.91	0	Ionic (Ligand Cationic)	false
C17	OD2	ASP- 191	3.5	0	Ionic (Ligand Cationic)	false
N18	OD2	ASP- 191	2.91	133.08	H-Bond (Ligand Donor)	false
N19	OD1	ASP- 191	2.95	154.14	H-Bond (Ligand Donor)	false
N19	OD2	ASP- 191	3.28	124.9	H-Bond (Ligand Donor)	false
N19	OG	SER- 192	2.71	135.43	H-Bond (Ligand Donor)	false
O23	NE2	GLN- 194	2.86	131.23	H-Bond (Protein Donor)	false
C12	CB	GLN- 194	3.65	0	Hydrophobic	false
C2	CG1	VAL- 215	3.88	0	Hydrophobic	false
N18	O	GLY- 220	3	145.81	H-Bond (Ligand Donor)	false
C5	SG	CYS- 221	3.98	0	Hydrophobic	false