scPDB - 4for entry

Protein Data Bank Entry:

PDB ID : 4for

Resolution :1.580 Å

Experimental Method : X-ray

Deposition Date : 2012-06-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Lactotransferrin
ID:	TRFL_BOVIN
AC:	P24627
Organism:	Bos taurus
Reign:	Eukaryota
TaxID:	9913
EC Number:	3.4.21

Chains:

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

Ligand binding site composition:

B-Factor:	21.979
Number of residues:	21
Including
Standard Amino Acids:	19
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.101	307.125

% Hydrophobic	% Polar
23.08	76.92
According to VolSite

Ligand :

HET Code:	FLP
Formula:	C15H12FO2
Molecular weight:	243.253 g/mol
DrugBank ID:	-
Buried Surface Area:	43.53 %
Polar Surface area:	40.12 Å2

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

Mass center Coordinates

X	Y	Z
11.0587	14.1308	13.9704

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
O	OG1	THR- 430	2.51	160.57	H-Bond (Protein Donor)	false
O1	OG1	THR- 430	3.2	132.06	H-Bond (Protein Donor)	false
C3	CG1	VAL- 591	3.84	0	Hydrophobic	false
C7	CG1	VAL- 591	4.3	0	Hydrophobic	false
C4	CB	VAL- 591	3.9	0	Hydrophobic	false
C12	CB	PRO- 593	3.55	0	Hydrophobic	false
C9	CB	PRO- 593	3.71	0	Hydrophobic	false
O1	N	ASN- 594	3.04	168.5	H-Bond (Protein Donor)	false
C13	CE1	TYR- 660	3.52	0	Hydrophobic	false