scPDB - 1zsk entry

Protein Data Bank Entry:

PDB ID : 1zsk

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2005-05-24

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:	22.625
Number of residues:	35
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.199	702.000

% Hydrophobic	% Polar
43.27	56.73
According to VolSite

Ligand :

HET Code:	421
Formula:	C21H20N3O4
Molecular weight:	378.401 g/mol
DrugBank ID:	DB07074
Buried Surface Area:	53.77 %
Polar Surface area:	127.24 Å2

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

Mass center Coordinates

X	Y	Z
7.54011	72.5782	81.2114

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
C19	CD1	LEU- 146	3.75	0	Hydrophobic	false
C11	OD2	ASP- 189	3.49	0	Ionic (Ligand Cationic)	false
C11	OD1	ASP- 189	3.68	0	Ionic (Ligand Cationic)	false
N12	OD1	ASP- 189	2.93	138.3	H-Bond (Ligand Donor)	false
N13	OD2	ASP- 189	2.64	148.48	H-Bond (Ligand Donor)	false
C3	CB	ALA- 190	4.24	0	Hydrophobic	false
C9	CB	LYS- 192	4.34	0	Hydrophobic	false
C28	CG	LYS- 192	4.44	0	Hydrophobic	false
C19	CB	LYS- 192	3.59	0	Hydrophobic	false
C20	CD	LYS- 192	3.7	0	Hydrophobic	false
C3	CG2	THR- 213	3.7	0	Hydrophobic	false
N14	O	GLY- 216	2.84	171.43	H-Bond (Ligand Donor)	false
N13	O	GLY- 218	3.01	156.3	H-Bond (Ligand Donor)	false
O17	N	GLY- 218	2.81	139.19	H-Bond (Protein Donor)	false
C5	SG	CYS- 219	4.14	0	Hydrophobic	false
C18	SG	CYS- 219	3.59	0	Hydrophobic	false
N13	O	HOH- 539	2.96	121.7	H-Bond (Ligand Donor)	false