scPDB - 4kn0 entry

Protein Data Bank Entry:

PDB ID : 4kn0

Resolution :2.100 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:	22.157
Number of residues:	34
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	6
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.810	550.125

% Hydrophobic	% Polar
61.96	38.04
According to VolSite

Ligand :

HET Code:	MTX
Formula:	C20H20N8O5
Molecular weight:	452.423 g/mol
DrugBank ID:	DB00563
Buried Surface Area:	61.58 %
Polar Surface area:	216.2 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	3
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
17.0869	-36.6053	1.58345

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	3.36	0	Hydrophobic	false
C13	CB	TYR- 76	3.64	0	Hydrophobic	false
CM	CG	PHE- 78	3.44	0	Hydrophobic	false
NA4	OD2	ASP- 97	3.08	133.14	H-Bond (Ligand Donor)	false
DuAr	DuAr	TYR- 101	3.78	0	Aromatic Face/Face	false
OE2	NE2	GLN- 116	2.71	140.16	H-Bond (Protein Donor)	false
CG	CE2	TRP- 118	4.47	0	Hydrophobic	false
OE2	NE1	TRP- 118	3.04	151.07	H-Bond (Protein Donor)	false
N	O	HIS- 151	2.83	150.47	H-Bond (Ligand Donor)	false
O1	N	GLY- 153	2.77	177.12	H-Bond (Protein Donor)	false
O2	N	GLY- 153	3.26	124.74	H-Bond (Protein Donor)	false
O2	N	TRP- 154	3.03	151.94	H-Bond (Protein Donor)	false
O2	NE1	TRP- 156	2.89	141.91	H-Bond (Protein Donor)	false
CM	CH2	TRP- 187	3.66	0	Hydrophobic	false
NA2	O	HOH- 430	3.16	151.02	H-Bond (Ligand Donor)	false
N1	O	HOH- 444	2.91	154.38	H-Bond (Protein Donor)	false