scPDB - 4kn1 entry

Protein Data Bank Entry:

PDB ID : 4kn1

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2013-05-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Folate receptor beta
ID:	FOLR2_HUMAN
AC:	P14207
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	31.571
Number of residues:	34
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	5
Cofactors:
Metals:	CL

Cavity properties

Ligandability	Volume (Å3)
1.129	479.250

% Hydrophobic	% Polar
71.83	28.17
According to VolSite

Ligand :

HET Code:	04J
Formula:	C19H18N8O5
Molecular weight:	438.397 g/mol
DrugBank ID:	DB08878
Buried Surface Area:	62.09 %
Polar Surface area:	224.98 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	4
Rings:	3
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
17.2876	-36.2553	1.75075

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
C9	CD2	TYR- 76	3.94	0	Hydrophobic	false
C13	CB	TYR- 76	3.86	0	Hydrophobic	false
C9	CD1	PHE- 78	4.23	0	Hydrophobic	false
NA4	OD2	ASP- 97	2.88	132.33	H-Bond (Ligand Donor)	false
OE1	NE1	TRP- 118	3.21	158.77	H-Bond (Protein Donor)	false
C12	CZ2	TRP- 118	3.33	0	Hydrophobic	false
N	O	HIS- 151	2.63	143.29	H-Bond (Ligand Donor)	false
CB	CG	ARG- 152	4.04	0	Hydrophobic	false
O1	N	GLY- 153	2.74	178.79	H-Bond (Protein Donor)	false
O2	N	GLY- 153	3.19	122.51	H-Bond (Protein Donor)	false
O2	N	TRP- 154	3.02	142.73	H-Bond (Protein Donor)	false
O2	NE1	TRP- 156	2.9	141.04	H-Bond (Protein Donor)	false
C9	CH2	TRP- 187	3.95	0	Hydrophobic	false
DuAr	DuAr	TRP- 187	3.95	0	Aromatic Face/Face	false
DuAr	DuAr	TRP- 187	3.95	0	Aromatic Face/Face	false
DuAr	DuAr	TRP- 187	3.61	0	Aromatic Face/Face	false
DuAr	DuAr	TRP- 187	3.61	0	Aromatic Face/Face	false
NA2	O	HOH- 433	3.02	167.57	H-Bond (Ligand Donor)	false
N1	O	HOH- 466	3.1	179.96	H-Bond (Protein Donor)	false