scPDB - 1wqv entry

Protein Data Bank Entry:

PDB ID : 1wqv

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2004-10-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Coagulation factor VII
ID:	FA7_HUMAN
AC:	P08709
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.21.21

Chains:

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

Ligand binding site composition:

B-Factor:	11.505
Number of residues:	36
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.261	297.000

% Hydrophobic	% Polar
38.64	61.36
According to VolSite

Ligand :

HET Code:	PSM
Formula:	C20H34N5O5S2
Molecular weight:	488.644 g/mol
DrugBank ID:	DB04767
Buried Surface Area:	58.59 %
Polar Surface area:	209.89 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	6
Rings:	1
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	14

Mass center Coordinates

X	Y	Z
33.9705	6.63794	10.8694

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
C6	CB	HIS- 57	3.89	0	Hydrophobic	false
C3	CG2	THR- 99	3.52	0	Hydrophobic	false
S2	CG2	THR- 99	3.23	0	Hydrophobic	false
C3	CG	PRO- 170	3.97	0	Hydrophobic	false
C26	OD1	ASP- 189	3.83	0	Ionic (Ligand Cationic)	false
C26	OD2	ASP- 189	3.52	0	Ionic (Ligand Cationic)	false
N1	OD2	ASP- 189	2.78	151.71	H-Bond (Ligand Donor)	false
N2	OD1	ASP- 189	2.9	153.79	H-Bond (Ligand Donor)	false
N2	OD2	ASP- 189	3.36	129.54	H-Bond (Ligand Donor)	false
N2	OG	SER- 190	3.09	123.92	H-Bond (Ligand Donor)	false
C7	CB	LYS- 192	4.21	0	Hydrophobic	false
C23	CG1	VAL- 213	3.66	0	Hydrophobic	false
N31	O	SER- 214	2.79	131.16	H-Bond (Ligand Donor)	false
C1	CE3	TRP- 215	3.88	0	Hydrophobic	false
S2	CB	TRP- 215	4.16	0	Hydrophobic	false
O1	N	GLY- 216	3.22	157.57	H-Bond (Protein Donor)	false
N4	O	GLY- 216	2.88	140.86	H-Bond (Ligand Donor)	false
O4	N	GLY- 219	2.81	164.97	H-Bond (Protein Donor)	false
N1	O	GLY- 219	2.81	156.37	H-Bond (Ligand Donor)	false
C7	SG	CYS- 220	4.35	0	Hydrophobic	false
C17	SG	CYS- 220	4.3	0	Hydrophobic	false