scPDB - 2bok entry

Protein Data Bank Entry:

PDB ID : 2bok

Resolution :1.640 Å

Experimental Method : X-ray

Deposition Date : 2005-04-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Coagulation factor X
ID:	FA10_HUMAN
AC:	P00742
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.21.6

Chains:

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

Ligand binding site composition:

B-Factor:	16.995
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.196	280.125

% Hydrophobic	% Polar
31.33	68.67
According to VolSite

Ligand :

HET Code:	784
Formula:	C22H34N5O2
Molecular weight:	400.538 g/mol
DrugBank ID:	-
Buried Surface Area:	61.13 %
Polar Surface area:	93.42 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	3
Rings:	4
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	3
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-4.30548	10.0819	22.5426

Binding mode :

What is Poseview ?

2D View
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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
C21	CZ	TYR- 99	3.83	0	Hydrophobic	false
C2	CE2	TYR- 99	3.7	0	Hydrophobic	false
C22	OD2	ASP- 189	3.93	0	Ionic (Ligand Cationic)	false
N25	OD1	ASP- 189	3.32	165.68	H-Bond (Ligand Donor)	false
N24	OD2	ASP- 189	3.15	173.12	H-Bond (Ligand Donor)	false
C15	CB	SER- 195	4.49	0	Hydrophobic	false
C9	CB	SER- 195	3.7	0	Hydrophobic	false
C16	CG1	VAL- 213	3.86	0	Hydrophobic	false
C21	CB	TRP- 215	4.22	0	Hydrophobic	false
C2	CB	TRP- 215	4.18	0	Hydrophobic	false
O13	N	GLY- 216	3.11	156.77	H-Bond (Protein Donor)	false
N24	O	GLY- 218	2.92	128.34	H-Bond (Ligand Donor)	false
C17	SG	CYS- 220	4.3	0	Hydrophobic	false