scPDB - 1tou entry

Protein Data Bank Entry:

PDB ID : 1tou

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2004-06-15

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:	22.094
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.486	496.125

% Hydrophobic	% Polar
47.62	52.38
According to VolSite

Ligand :

HET Code:	B1V
Formula:	C12H14F3N3O2S
Molecular weight:	321.319 g/mol
DrugBank ID:	DB03009
Buried Surface Area:	63.07 %
Polar Surface area:	91.62 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
21.181	4.90271	2.1199

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
F27	CE1	PHE- 16	3.76	0	Hydrophobic	false
F27	CE2	TYR- 19	3.51	0	Hydrophobic	false
C21	CG	MET- 20	3.84	0	Hydrophobic	false
C21	CG2	VAL- 25	3.84	0	Hydrophobic	false
S14	CG	PRO- 38	4.23	0	Hydrophobic	false
C15	CB	ALA- 75	3.82	0	Hydrophobic	false
C21	CB	ASP- 76	3.96	0	Hydrophobic	false
F25	CD1	ILE- 104	3.36	0	Hydrophobic	false
F25	CG1	VAL- 115	4.44	0	Hydrophobic	false
F25	CB	CYS- 117	4.28	0	Hydrophobic	false
F27	SG	CYS- 117	3.87	0	Hydrophobic	false
O13	NE	ARG- 126	2.67	150.37	H-Bond (Protein Donor)	false
O13	OH	TYR- 128	2.69	163.93	H-Bond (Protein Donor)	false