scPDB - 3fr4 entry

Protein Data Bank Entry:

PDB ID : 3fr4

Resolution :2.160 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:	23.030
Number of residues:	36
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.570	583.875

% Hydrophobic	% Polar
41.62	58.38
According to VolSite

Ligand :

HET Code:	F8A
Formula:	C21H17F3NO2
Molecular weight:	372.360 g/mol
DrugBank ID:	-
Buried Surface Area:	68.89 %
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:	4

Mass center Coordinates

X	Y	Z
20.942	4.61237	0.594926

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
C17	CZ	PHE- 16	3.87	0	Hydrophobic	false
C16	CZ	PHE- 16	4.32	0	Hydrophobic	false
C1	CZ	PHE- 16	3.39	0	Hydrophobic	false
C13	CE2	TYR- 19	4.41	0	Hydrophobic	false
C14	CG	MET- 20	4.38	0	Hydrophobic	false
C14	CG2	VAL- 25	4.14	0	Hydrophobic	false
F25	CB	ALA- 33	3.29	0	Hydrophobic	false
C16	CB	ALA- 33	4.28	0	Hydrophobic	false
C24	CB	ALA- 36	3.67	0	Hydrophobic	false
C20	CB	PRO- 38	4.45	0	Hydrophobic	false
F26	CG	PRO- 38	3.91	0	Hydrophobic	false
C22	CB	SER- 53	3.66	0	Hydrophobic	false
F27	CB	SER- 55	3.43	0	Hydrophobic	false
C20	CB	SER- 55	4.39	0	Hydrophobic	false
F25	CE2	PHE- 57	3.28	0	Hydrophobic	false
F27	CD2	PHE- 57	3.24	0	Hydrophobic	false
C22	CG2	THR- 60	4.11	0	Hydrophobic	false
C22	CB	ALA- 75	3.97	0	Hydrophobic	false
C15	CB	ALA- 75	3.7	0	Hydrophobic	false
C15	CB	ASP- 76	3.91	0	Hydrophobic	false
C5	CD1	ILE- 104	3.84	0	Hydrophobic	false
C3	CG1	VAL- 115	4.41	0	Hydrophobic	false
C4	SG	CYS- 117	3.51	0	Hydrophobic	false
C3	CD	ARG- 126	4.47	0	Hydrophobic	false
O12	NH2	ARG- 126	2.64	127.96	H-Bond (Protein Donor)	false
O11	NH2	ARG- 126	3.32	154.91	H-Bond (Protein Donor)	false
O12	CZ	ARG- 126	2.86	0	Ionic (Protein Cationic)	false
O12	OH	TYR- 128	2.51	162.68	H-Bond (Protein Donor)	false