scPDB - 3sor entry

Protein Data Bank Entry:

PDB ID : 3sor

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2011-06-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Coagulation factor XI
ID:	FA11_HUMAN
AC:	P03951
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.21.27

Chains:

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

Ligand binding site composition:

B-Factor:	34.871
Number of residues:	41
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.189	273.375

% Hydrophobic	% Polar
39.51	60.49
According to VolSite

Ligand :

HET Code:	O58
Formula:	C27H24ClN6O4
Molecular weight:	531.970 g/mol
DrugBank ID:	-
Buried Surface Area:	57.84 %
Polar Surface area:	141.92 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	4
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
-10.3711	-18.4015	12.5518

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
N21	O	HOH- 188	2.99	154.39	H-Bond (Ligand Donor)	false
C31	CD1	LEU- 415	4.2	0	Hydrophobic	false
C31	SG	CYS- 416	4.36	0	Hydrophobic	false
O37	OH	TYR- 521	3.18	156.8	H-Bond (Protein Donor)	false
C35	CG1	ILE- 528	3.79	0	Hydrophobic	false
C25	CD1	ILE- 528	4.04	0	Hydrophobic	false
CL12	CB	ALA- 570	3.93	0	Hydrophobic	false
C3	CB	ALA- 570	3.91	0	Hydrophobic	false
C27	CB	LYS- 572	3.84	0	Hydrophobic	false
O17	N	GLY- 573	2.95	160.13	H-Bond (Protein Donor)	false
C14	CB	SER- 575	4.27	0	Hydrophobic	false
O17	N	SER- 575	2.98	143.53	H-Bond (Protein Donor)	false
CL12	CG2	THR- 593	3.77	0	Hydrophobic	false
C6	SG	CYS- 599	4.47	0	Hydrophobic	false
CL12	CZ	TYR- 608	3.79	0	Hydrophobic	false