scPDB - 2k62 entry

Protein Data Bank Entry:

PDB ID : 2k62

Resolution : Å

Experimental Method : NMR

Deposition Date : 2008-07-03

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	100 %

Ligand binding site composition:

B-Factor:	10.000
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.081	1593.000

% Hydrophobic	% Polar
59.75	40.25
According to VolSite

Ligand :

HET Code:	ITL
Formula:	C41H61N4O13
Molecular weight:	817.942 g/mol
DrugBank ID:	-
Buried Surface Area:	44.83 %
Polar Surface area:	280.79 Å2

Number of
H-Bond Acceptors:	15
H-Bond Donors:	2
Rings:	4
Aromatic rings:	0
Anionic atoms:	6
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	24

Mass center Coordinates

X	Y	Z
11.5786	4.92905	4.54388

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
C22	CE1	TYR- 14	3.81	0	Hydrophobic	false
C20	CE1	TYR- 14	3.94	0	Hydrophobic	false
C18	CE1	TYR- 14	3.29	0	Hydrophobic	false
C21	CD2	PHE- 17	3.59	0	Hydrophobic	false
C12	CE2	PHE- 17	3.21	0	Hydrophobic	false
C18	CD2	LEU- 18	3.81	0	Hydrophobic	false
C19	CD2	LEU- 18	4.4	0	Hydrophobic	false
C11	CD2	LEU- 18	3.58	0	Hydrophobic	false
C11	CD2	LEU- 21	4.45	0	Hydrophobic	false
C2	CD2	LEU- 21	3.48	0	Hydrophobic	false
C40	CB	ALA- 22	3.59	0	Hydrophobic	false
C11	CD1	LEU- 23	4.1	0	Hydrophobic	false
C19	CD2	LEU- 23	3.36	0	Hydrophobic	false
C1	CD1	LEU- 23	3.26	0	Hydrophobic	false
C29	CD1	LEU- 27	4.19	0	Hydrophobic	false
C19	CE	MET- 30	3.93	0	Hydrophobic	false
C6	CE	MET- 30	4.24	0	Hydrophobic	false
C8	CB	ALA- 31	4.5	0	Hydrophobic	false
C18	CB	ALA- 31	3.59	0	Hydrophobic	false
C19	CB	ALA- 31	3.49	0	Hydrophobic	false
C7	CG1	ILE- 34	4.35	0	Hydrophobic	false
C15	CG2	ILE- 34	3.27	0	Hydrophobic	false
O7	NH2	ARG- 55	2.62	152.17	H-Bond (Protein Donor)	false
O7	CZ	ARG- 55	3.71	0	Ionic (Protein Cationic)	false
C6	CG	GLN- 56	4.48	0	Hydrophobic	false
C4	CG	GLN- 56	4.44	0	Hydrophobic	false
C4	CG	MET- 73	4.25	0	Hydrophobic	false
C7	SD	MET- 73	3.4	0	Hydrophobic	false
C14	SD	MET- 73	4.24	0	Hydrophobic	false
C2	CB	ASP- 74	4.37	0	Hydrophobic	false
C21	CZ	PHE- 113	3.42	0	Hydrophobic	false
C23	CD2	LEU- 118	3.44	0	Hydrophobic	false
C21	CD1	LEU- 118	4.11	0	Hydrophobic	false
O1	NH1	ARG- 120	2.92	142.17	H-Bond (Protein Donor)	false
O1	CZ	ARG- 120	3.62	0	Ionic (Protein Cationic)	false