scPDB - 3fr5 entry

Protein Data Bank Entry:

PDB ID : 3fr5

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:	26.185
Number of residues:	41
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.762	540.000

% Hydrophobic	% Polar
44.38	55.63
According to VolSite

Ligand :

HET Code:	I4A
Formula:	C22H21N2O3
Molecular weight:	361.414 g/mol
DrugBank ID:	DB07945
Buried Surface Area:	67.9 %
Polar Surface area:	88.15 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
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
20.5368	4.74519	1.30811

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
C12	CZ	PHE- 16	4.34	0	Hydrophobic	false
C10	CE2	TYR- 19	4.18	0	Hydrophobic	false
C12	CG	MET- 20	4.2	0	Hydrophobic	false
C20	CB	ALA- 33	4.2	0	Hydrophobic	false
C19	CB	ALA- 36	4.02	0	Hydrophobic	false
C19	CG	PRO- 38	3.67	0	Hydrophobic	false
C17	CB	SER- 53	4.36	0	Hydrophobic	false
N24	OG	SER- 53	2.85	154.01	H-Bond (Ligand Donor)	false
N24	O	LYS- 58	3.17	154.24	H-Bond (Ligand Donor)	false
C11	CB	ALA- 75	3.82	0	Hydrophobic	false
C14	CB	ASP- 76	3.75	0	Hydrophobic	false
C3	CG1	ILE- 104	4.35	0	Hydrophobic	false
C2	CG2	ILE- 104	3.86	0	Hydrophobic	false
C1	CG1	VAL- 115	3.6	0	Hydrophobic	false
C1	SG	CYS- 117	3.58	0	Hydrophobic	false
C2	SG	CYS- 117	3.8	0	Hydrophobic	false
O26	NE	ARG- 126	3.07	168.13	H-Bond (Protein Donor)	false
O26	CZ	ARG- 126	3.74	0	Ionic (Protein Cationic)	false
C1	CD	ARG- 126	4.32	0	Hydrophobic	false
O26	OH	TYR- 128	2.86	157.23	H-Bond (Protein Donor)	false