scPDB - 2kt4 entry

Protein Data Bank Entry:

PDB ID : 2kt4

Resolution : Å

Experimental Method : NMR

Deposition Date : 2010-01-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Extracellular fatty acid-binding protein
ID:	EXFAB_COTJA
AC:	Q9I9P7
Organism:	Coturnix coturnix japonica
Reign:	Eukaryota
TaxID:	93934
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
B	100 %

Ligand binding site composition:

B-Factor:	10.000
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.597	702.000

% Hydrophobic	% Polar
56.73	43.27
According to VolSite

Ligand :

HET Code:	EB4
Formula:	C30H27N3O15
Molecular weight:	669.546 g/mol
DrugBank ID:	-
Buried Surface Area:	49.08 %
Polar Surface area:	287.57 Å2

Number of
H-Bond Acceptors:	15
H-Bond Donors:	9
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
2.31775	-4.62467	-6.99056

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	CG1	VAL- 15	4.29	0	Hydrophobic	false
C15	CD2	LEU- 18	4.23	0	Hydrophobic	false
C30	CE1	PHE- 25	3.67	0	Hydrophobic	false
O9	NZ	LYS- 29	2.74	156.58	H-Bond (Protein Donor)	false
C15	CB	ALA- 35	3.85	0	Hydrophobic	false
O6	OH	TYR- 51	2.53	132.14	H-Bond (Ligand Donor)	false
C5	CE2	TYR- 51	2.93	0	Hydrophobic	false
C6	CE1	TYR- 51	3.12	0	Hydrophobic	false
C15	CG1	VAL- 53	4.27	0	Hydrophobic	false
C11	CB	THR- 64	3.53	0	Hydrophobic	false
C5	CG	LYS- 83	4.42	0	Hydrophobic	false
C8	CD	LYS- 83	4.11	0	Hydrophobic	false
DuAr	NZ	LYS- 83	2.85	154.28	Pi/Cation	false
C7	CB	ALA- 100	4.25	0	Hydrophobic	false
C1	CD	ARG- 102	4.32	0	Hydrophobic	false
C13	CD	ARG- 102	3.38	0	Hydrophobic	false
O7	NH1	ARG- 102	2.79	125.91	H-Bond (Protein Donor)	false
C13	CD2	LEU- 109	3.94	0	Hydrophobic	false
C10	CG	MET- 111	3.54	0	Hydrophobic	false
C13	CE	MET- 111	3.71	0	Hydrophobic	false
C7	SD	MET- 111	3.21	0	Hydrophobic	false
C12	CD	ARG- 113	4.09	0	Hydrophobic	false