scPDB - 3ens entry

Protein Data Bank Entry:

PDB ID : 3ens

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2008-09-25

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	16 %
D	84 %

Ligand binding site composition:

B-Factor:	29.704
Number of residues:	45
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.035	1188.000

% Hydrophobic	% Polar
37.22	62.78
According to VolSite

Ligand :

HET Code:	ENS
Formula:	C25H30ClN6O4
Molecular weight:	513.996 g/mol
DrugBank ID:	-
Buried Surface Area:	67.93 %
Polar Surface area:	135.13 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
52.1041	-1.61747	0.511167

Binding mode :

What is Poseview ?

2D View
3D View

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
C15	CG	GLN- 96	4.02	0	Hydrophobic	false
C18	CD1	TYR- 99	3.88	0	Hydrophobic	false
C16	CB	ASN- 120	3.87	0	Hydrophobic	false
C16	CB	GLU- 122	4.16	0	Hydrophobic	false
C24	CD	ARG- 143	4.25	0	Hydrophobic	false
C24	CG	GLU- 147	3.46	0	Hydrophobic	false
C17	CB	PHE- 174	4.15	0	Hydrophobic	false
CL36	CB	ALA- 190	3.67	0	Hydrophobic	false
C24	SG	CYS- 191	4.44	0	Hydrophobic	false
C4	CB	GLN- 192	4.4	0	Hydrophobic	false
C24	CB	GLN- 192	4.49	0	Hydrophobic	false
O33	N	GLN- 192	3.02	149.67	H-Bond (Protein Donor)	false
C2	CB	SER- 195	4.34	0	Hydrophobic	false
CL36	CG1	VAL- 213	4	0	Hydrophobic	false
C3	CG1	VAL- 213	3.55	0	Hydrophobic	false
C17	CD2	TRP- 215	4.17	0	Hydrophobic	false
O32	N	GLY- 216	3.03	165.88	H-Bond (Protein Donor)	false
N26	N	GLY- 218	3.22	130.43	H-Bond (Protein Donor)	false
N27	O	GLY- 218	2.82	145.3	H-Bond (Ligand Donor)	false
C9	SG	CYS- 220	4.45	0	Hydrophobic	false
C24	SG	CYS- 220	4.12	0	Hydrophobic	false
CL36	CE1	TYR- 228	4.22	0	Hydrophobic	false