scPDB - 4kn2 entry

Protein Data Bank Entry:

PDB ID : 4kn2

Resolution :2.600 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
C	100 %

Ligand binding site composition:

B-Factor:	46.931
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.014	425.250

% Hydrophobic	% Polar
63.49	36.51
According to VolSite

Ligand :

HET Code:	LYA
Formula:	C20H19N5O6
Molecular weight:	425.395 g/mol
DrugBank ID:	DB00642
Buried Surface Area:	64.44 %
Polar Surface area:	192.63 Å2

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

Mass center Coordinates

X	Y	Z
22.5154	59.3842	10.7986

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
C7	CG	TYR- 76	4.32	0	Hydrophobic	false
C8	CD2	TYR- 76	4.04	0	Hydrophobic	false
C6	CB	TYR- 76	3.92	0	Hydrophobic	false
N18	OD1	ASP- 97	3.22	130.58	H-Bond (Ligand Donor)	false
N18	OD2	ASP- 97	2.58	140.68	H-Bond (Ligand Donor)	false
N19	OD1	ASP- 97	2.84	144.78	H-Bond (Ligand Donor)	false
N11	OG1	THR- 98	3.16	158.83	H-Bond (Ligand Donor)	false
O27	OG	SER- 117	3.26	157.65	H-Bond (Protein Donor)	false
C8	CH2	TRP- 118	4.02	0	Hydrophobic	false
O27	NE1	TRP- 118	3.5	124.84	H-Bond (Protein Donor)	false
O15	NH1	ARG- 119	3.2	137.55	H-Bond (Protein Donor)	false
N22	O	HIS- 151	2.65	163.67	H-Bond (Ligand Donor)	false
O30	N	GLY- 153	3.38	120.85	H-Bond (Protein Donor)	false
O31	N	GLY- 153	2.85	166.49	H-Bond (Protein Donor)	false
O30	N	TRP- 154	3.14	136.11	H-Bond (Protein Donor)	false
O30	NE1	TRP- 156	2.66	148.34	H-Bond (Protein Donor)	false
C7	CZ3	TRP- 187	3.79	0	Hydrophobic	false