scPDB - 4qkn entry

Protein Data Bank Entry:

PDB ID : 4qkn

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2014-06-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Alpha-ketoglutarate-dependent dioxygenase FTO
ID:	FTO_HUMAN
AC:	Q9C0B1
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:	50.073
Number of residues:	23
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MN

Cavity properties

Ligandability	Volume (Å3)
0.946	597.375

% Hydrophobic	% Polar
62.15	37.85
According to VolSite

Ligand :

HET Code:	JMS
Formula:	C14H10Cl2NO2
Molecular weight:	295.141 g/mol
DrugBank ID:	DB00939
Buried Surface Area:	49.52 %
Polar Surface area:	52.16 Å2

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

Mass center Coordinates

X	Y	Z
173.83	-7.42553	22.9426

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
C4	CG1	VAL- 83	4.29	0	Hydrophobic	false
C4	CB	LEU- 90	4.02	0	Hydrophobic	false
C5	CD1	LEU- 90	3.57	0	Hydrophobic	false
CL2	CG2	THR- 92	3.94	0	Hydrophobic	false
C3	CG2	THR- 92	4.14	0	Hydrophobic	false
C1	CG	PRO- 93	4.26	0	Hydrophobic	false
C3	CD1	LEU- 109	4.38	0	Hydrophobic	false
C7B	CD2	LEU- 109	4.24	0	Hydrophobic	false
C4B	CD1	LEU- 109	3.65	0	Hydrophobic	false
CL2	CG1	VAL- 228	3.84	0	Hydrophobic	false
C6B	CG1	VAL- 228	3.66	0	Hydrophobic	false
OXT	N	SER- 229	3.09	135.6	H-Bond (Protein Donor)	false
CL1	CB	SER- 229	3.61	0	Hydrophobic	false
C7B	CB	HIS- 231	3.26	0	Hydrophobic	false
OH	O	HOH- 769	3.48	147.47	H-Bond (Protein Donor)	false