scPDB - 3vw7 entry

Protein Data Bank Entry:

PDB ID : 3vw7

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2012-08-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Proteinase-activated receptor 1
ID:	PAR1_HUMAN
AC:	P25116
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	0.000
Number of residues:	40
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.245	432.000

% Hydrophobic	% Polar
51.56	48.44
According to VolSite

Ligand :

HET Code:	VPX
Formula:	C29H33FN2O4
Molecular weight:	492.582 g/mol
DrugBank ID:	DB09030
Buried Surface Area:	68.62 %
Polar Surface area:	77.52 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	5
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-6.3305	-8.89936	58.9829

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
CAH	CB	TYR- 183	4.26	0	Hydrophobic	false
FAE	CB	PRO- 236	3.35	0	Hydrophobic	false
CAN	CD2	LEU- 237	3.82	0	Hydrophobic	false
CAZ	CG	LEU- 237	3.81	0	Hydrophobic	false
CAH	CD1	LEU- 237	3.72	0	Hydrophobic	false
OAD	N	LEU- 258	2.99	160.59	H-Bond (Protein Donor)	false
CAB	CD2	LEU- 258	3.96	0	Hydrophobic	false
CAN	CD1	LEU- 263	4.35	0	Hydrophobic	false
FAE	CE1	PHE- 271	4.29	0	Hydrophobic	false
CAJ	CZ	PHE- 271	3.42	0	Hydrophobic	false
CAP	CD2	LEU- 332	4.21	0	Hydrophobic	false
CAO	CD1	LEU- 332	4.01	0	Hydrophobic	false
CAQ	CD2	LEU- 333	4.24	0	Hydrophobic	false
CAG	CD2	LEU- 333	4.21	0	Hydrophobic	false
CAJ	CD1	LEU- 333	4.47	0	Hydrophobic	false
CAQ	CB	HIS- 336	4.29	0	Hydrophobic	false
NAT	OH	TYR- 337	2.53	166.7	H-Bond (Ligand Donor)	false
CAO	CD1	LEU- 340	3.85	0	Hydrophobic	false
CBG	CB	SER- 344	4.08	0	Hydrophobic	false
CAO	CB	ALA- 349	4.16	0	Hydrophobic	false
CAR	CB	ALA- 349	4.34	0	Hydrophobic	false
NAU	O	ALA- 349	2.92	152.77	H-Bond (Ligand Donor)	false
CAS	CE1	TYR- 350	3.99	0	Hydrophobic	false
CAA	CB	ALA- 352	4.32	0	Hydrophobic	false
CAR	CB	TYR- 353	4.05	0	Hydrophobic	false
CAP	CB	TYR- 353	3.8	0	Hydrophobic	false
CAQ	CD1	TYR- 353	4.01	0	Hydrophobic	false
CBI	CG	TYR- 353	3.98	0	Hydrophobic	false
CAG	CZ	TYR- 353	4.06	0	Hydrophobic	false
CAB	CE2	TYR- 353	3.71	0	Hydrophobic	false
OAC	O	HOH- 3004	2.85	179.96	H-Bond (Protein Donor)	false