scPDB - 2mji entry

Protein Data Bank Entry:

PDB ID : 2mji

Resolution : Å

Experimental Method : NMR

Deposition Date : 2014-01-09

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, intestinal
ID:	FABPI_HUMAN
AC:	P12104
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:	0.000
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.626	621.000

% Hydrophobic	% Polar
62.50	37.50
According to VolSite

Ligand :

HET Code:	KTR
Formula:	C15H12NO3
Molecular weight:	254.261 g/mol
DrugBank ID:	-
Buried Surface Area:	59.04 %
Polar Surface area:	62.13 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	0
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
1.18163	-1.14226	-4.31342

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- 23	4.39	0	Hydrophobic	false
DuAr	NZ	LYS- 27	3.82	44.98	Pi/Cation	false
C14	CD	LYS- 27	3.81	0	Hydrophobic	false
C6	CE2	TYR- 70	4.4	0	Hydrophobic	false
C12	CB	TYR- 70	4.18	0	Hydrophobic	false
DuAr	DuAr	TYR- 70	3.53	0	Aromatic Face/Face	false
C12	CG2	THR- 76	3.24	0	Hydrophobic	false
C12	CD1	LEU- 78	4.32	0	Hydrophobic	false
C6	CZ	PHE- 93	3.58	0	Hydrophobic	false
C7	CE2	PHE- 93	3.35	0	Hydrophobic	false
C8	CE2	TYR- 117	3.61	0	Hydrophobic	false