scPDB - 2zfq entry

Protein Data Bank Entry:

PDB ID : 2zfq

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2008-01-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Prothrombin
ID:	THRB_HUMAN
AC:	P00734
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.21.5

Chains:

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

Ligand binding site composition:

B-Factor:	20.711
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.738	550.125

% Hydrophobic	% Polar
43.56	56.44
According to VolSite

Ligand :

HET Code:	45U
Formula:	C20H29N4O3
Molecular weight:	373.469 g/mol
DrugBank ID:	DB07088
Buried Surface Area:	64.24 %
Polar Surface area:	110.24 Å2

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

Mass center Coordinates

X	Y	Z
16.4815	-12.2583	22.395

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
C2	CB	HIS- 57	4.17	0	Hydrophobic	false
C3	CH2	TRP- 60	3.89	0	Hydrophobic	false
C3	CZ	TYR- 60	3.43	0	Hydrophobic	false
C2	CD2	LEU- 99	3.75	0	Hydrophobic	false
C48	CD2	LEU- 99	4.11	0	Hydrophobic	false
C47	CD1	ILE- 174	4.33	0	Hydrophobic	false
C21	OD1	ASP- 189	3.4	0	Ionic (Ligand Cationic)	false
C21	OD2	ASP- 189	3.57	0	Ionic (Ligand Cationic)	false
N47	OD1	ASP- 189	2.68	136.18	H-Bond (Ligand Donor)	false
N46	OD2	ASP- 189	2.73	151.91	H-Bond (Ligand Donor)	false
C29	CB	ALA- 190	4.23	0	Hydrophobic	false
C30	CG1	VAL- 213	3.77	0	Hydrophobic	false
N23	O	SER- 214	3.14	151.16	H-Bond (Ligand Donor)	false
C47	CD2	TRP- 215	3.63	0	Hydrophobic	false
C45	CE3	TRP- 215	3.29	0	Hydrophobic	false
O32	N	GLY- 216	3.39	167.15	H-Bond (Protein Donor)	false
N46	O	GLY- 219	2.97	143.78	H-Bond (Ligand Donor)	false
C27	SG	CYS- 220	4.44	0	Hydrophobic	false