scPDB - 2f9b entry

Protein Data Bank Entry:

PDB ID : 2f9b

Resolution :2.540 Å

Experimental Method : X-ray

Deposition Date : 2005-12-05

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:	45.547
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.532	266.625

% Hydrophobic	% Polar
56.96	43.04
According to VolSite

Ligand :

HET Code:	N1H
Formula:	C21H15N4O5
Molecular weight:	403.368 g/mol
DrugBank ID:	DB08232
Buried Surface Area:	55.19 %
Polar Surface area:	160.87 Å2

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

Mass center Coordinates

X	Y	Z
52.9469	-7.47893	9.25627

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
C4B	CD1	LEU- 41	4.35	0	Hydrophobic	false
C3B	SG	CYS- 42	3.29	0	Hydrophobic	false
O6'	NE2	HIS- 57	3.2	142.82	H-Bond (Protein Donor)	false
C4B	CB	CYS- 58	4.11	0	Hydrophobic	false
O52	N	LYS- 60	3.3	143.56	H-Bond (Protein Donor)	false
N7	OG	SER- 190	3.19	173.38	H-Bond (Ligand Donor)	false
C1'	CG	LYS- 192	3.73	0	Hydrophobic	false
C2'	CD	LYS- 192	3.82	0	Hydrophobic	false
C1'	CB	TRP- 215	4.3	0	Hydrophobic	false
CV'	CZ3	TRP- 215	4.45	0	Hydrophobic	false
N6	O	GLN- 217	3.39	138.57	H-Bond (Ligand Donor)	false
N6	O	GLY- 219	3.3	141.25	H-Bond (Ligand Donor)	false