scPDB - 1tw4 entry

Protein Data Bank Entry:

PDB ID : 1tw4

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2004-06-30

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, liver
ID:	FABPL_CHICK
AC:	P80226
Organism:	Gallus gallus
Reign:	Eukaryota
TaxID:	9031
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	4 %
B	96 %

Ligand binding site composition:

B-Factor:	20.798
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.407	1299.375

% Hydrophobic	% Polar
58.96	41.04
According to VolSite

Ligand :

HET Code:	CHD
Formula:	C24H39O5
Molecular weight:	407.563 g/mol
DrugBank ID:	DB02659
Buried Surface Area:	58.22 %
Polar Surface area:	100.82 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	4
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
10.2867	9.28541	7.84869

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
C11	CE1	TYR- 14	4.37	0	Hydrophobic	false
C18	CZ	TYR- 14	4.45	0	Hydrophobic	false
C19	CE1	TYR- 14	4.2	0	Hydrophobic	false
C19	CD2	PHE- 17	3.69	0	Hydrophobic	false
C6	CE2	PHE- 17	3.84	0	Hydrophobic	false
C18	CD2	LEU- 18	3.97	0	Hydrophobic	false
C19	CD2	LEU- 18	4.18	0	Hydrophobic	false
C6	CD2	LEU- 21	3.63	0	Hydrophobic	false
C15	CD1	LEU- 23	4.14	0	Hydrophobic	false
C16	CD2	LEU- 27	4.13	0	Hydrophobic	false
C23	CD1	LEU- 27	3.97	0	Hydrophobic	false
C22	CD1	LEU- 27	4.06	0	Hydrophobic	false
C18	CB	ALA- 31	4.01	0	Hydrophobic	false
C20	CB	ALA- 31	4.03	0	Hydrophobic	false
C21	CD1	ILE- 34	3.88	0	Hydrophobic	false
C23	CD1	ILE- 34	3.91	0	Hydrophobic	false
C21	CG2	THR- 53	4.07	0	Hydrophobic	false
O26	OG1	THR- 53	2.94	161.77	H-Bond (Protein Donor)	false
O25	NH1	ARG- 55	3.39	144.84	H-Bond (Protein Donor)	false
O26	NE2	GLN- 56	2.78	156.96	H-Bond (Protein Donor)	false
C14	CB	MET- 73	4.34	0	Hydrophobic	false
C17	CB	MET- 73	3.71	0	Hydrophobic	false
C21	CE	MET- 73	3.95	0	Hydrophobic	false
C15	CB	ASP- 74	4.05	0	Hydrophobic	false
C3	CD1	ILE- 111	3.69	0	Hydrophobic	false
C1	CD2	LEU- 118	4.04	0	Hydrophobic	false
C19	CD2	LEU- 118	3.67	0	Hydrophobic	false
C1	CD	ARG- 120	4.32	0	Hydrophobic	false