scPDB - 3fr2 entry

Protein Data Bank Entry:

PDB ID : 3fr2

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2009-01-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Fatty acid-binding protein, adipocyte
ID:	FABP4_HUMAN
AC:	P15090
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:	15.465
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.502	570.375

% Hydrophobic	% Polar
38.46	61.54
According to VolSite

Ligand :

HET Code:	8CA
Formula:	C20H18NO2
Molecular weight:	304.362 g/mol
DrugBank ID:	DB07283
Buried Surface Area:	66.78 %
Polar Surface area:	45.06 Å2

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

Mass center Coordinates

X	Y	Z
20.7495	4.61983	1.28917

Binding mode :

What is Poseview ?

2D View
3D View

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
C13	CZ	PHE- 16	4.47	0	Hydrophobic	false
C10	CZ	PHE- 16	4.16	0	Hydrophobic	false
C20	CZ	PHE- 16	3.96	0	Hydrophobic	false
C6	CZ	PHE- 16	3.44	0	Hydrophobic	false
C13	CE2	TYR- 19	4.28	0	Hydrophobic	false
C12	CG	MET- 20	4.3	0	Hydrophobic	false
C12	CG2	VAL- 25	4.37	0	Hydrophobic	false
C10	CB	ALA- 33	4.19	0	Hydrophobic	false
C15	CB	PRO- 38	3.68	0	Hydrophobic	false
C14	CG	PRO- 38	3.55	0	Hydrophobic	false
C16	CB	SER- 53	3.82	0	Hydrophobic	false
C15	CB	SER- 55	3.91	0	Hydrophobic	false
C10	CE2	PHE- 57	4.46	0	Hydrophobic	false
C17	CG2	THR- 60	3.83	0	Hydrophobic	false
C11	CB	ALA- 75	3.74	0	Hydrophobic	false
C17	CB	ALA- 75	3.73	0	Hydrophobic	false
C11	CB	ASP- 76	4.06	0	Hydrophobic	false
C3	CG2	ILE- 104	3.96	0	Hydrophobic	false
C4	CD1	ILE- 104	4.16	0	Hydrophobic	false
C2	CG1	VAL- 115	4.29	0	Hydrophobic	false
C3	SG	CYS- 117	3.57	0	Hydrophobic	false
O2	NE	ARG- 126	2.51	159.45	H-Bond (Protein Donor)	false
O2	NH2	ARG- 126	2.91	131.58	H-Bond (Protein Donor)	false
O2	CZ	ARG- 126	3.13	0	Ionic (Protein Cationic)	false
O2	OH	TYR- 128	2.52	173.34	H-Bond (Protein Donor)	false