scPDB - 4lrh entry

Protein Data Bank Entry:

PDB ID : 4lrh

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2013-07-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Folate receptor alpha
ID:	FOLR1_HUMAN
AC:	P15328
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	63.776
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.841	587.250

% Hydrophobic	% Polar
55.17	44.83
According to VolSite

Ligand :

HET Code:	FOL
Formula:	C19H17N7O6
Molecular weight:	439.382 g/mol
DrugBank ID:	DB00158
Buried Surface Area:	64.94 %
Polar Surface area:	214.64 Å2

Number of
H-Bond Acceptors:	12
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
13.2548	0.892062	66.1217

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	CE1	TYR- 60	3.82	0	Hydrophobic	false
C15	CB	TYR- 60	3.62	0	Hydrophobic	false
N1	OD2	ASP- 81	2.95	141.04	H-Bond (Ligand Donor)	false
NA2	OD1	ASP- 81	3.4	149.14	H-Bond (Ligand Donor)	false
C9	CH2	TRP- 102	4.1	0	Hydrophobic	false
OE2	NE1	TRP- 102	3.28	166.64	H-Bond (Protein Donor)	false
O4	NH1	ARG- 103	3.11	162.37	H-Bond (Protein Donor)	false
O4	NH1	ARG- 106	3.19	141.77	H-Bond (Protein Donor)	false
N5	NE2	HIS- 135	3.15	148.81	H-Bond (Protein Donor)	false
N	O	HIS- 135	3.13	141.68	H-Bond (Ligand Donor)	false
CG	CD	LYS- 136	3.96	0	Hydrophobic	false
OE2	NZ	LYS- 136	3.39	0	Ionic (Protein Cationic)	false
O1	N	GLY- 137	3.27	155.14	H-Bond (Protein Donor)	false
O2	N	TRP- 138	3.04	126.11	H-Bond (Protein Donor)	false
O2	NE1	TRP- 140	2.97	147.38	H-Bond (Protein Donor)	false
N3	OG	SER- 174	2.88	148.2	H-Bond (Protein Donor)	false
O4	OG	SER- 174	2.83	139.21	H-Bond (Protein Donor)	false