scPDB - 4ie5 entry

Protein Data Bank Entry:

PDB ID : 4ie5

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2012-12-13

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:	32.543
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.801	587.250

% Hydrophobic	% Polar
56.90	43.10
According to VolSite

Ligand :

HET Code:	MD6
Formula:	C8H7N2O4
Molecular weight:	195.152 g/mol
DrugBank ID:	-
Buried Surface Area:	65.2 %
Polar Surface area:	102.35 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	1
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
31.2806	-7.47836	-23.6334

Binding mode :

What is Poseview ?

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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
O4	NH2	ARG- 96	3.23	151.89	H-Bond (Protein Donor)	false
C7	CD2	LEU- 203	3.66	0	Hydrophobic	false
OXT	OH	TYR- 295	2.65	166.84	H-Bond (Protein Donor)	false
O	NH1	ARG- 316	2.99	147.13	H-Bond (Protein Donor)	false
OXT	NH2	ARG- 316	2.75	169.41	H-Bond (Protein Donor)	false
O	CZ	ARG- 316	3.69	0	Ionic (Protein Cationic)	false
OXT	CZ	ARG- 316	3.63	0	Ionic (Protein Cationic)	false
O	OG	SER- 318	2.87	164.96	H-Bond (Protein Donor)	false
N2	NH2	ARG- 322	3.39	126.14	H-Bond (Protein Donor)	false
N2	ZN	ZN- 601	2.09	0	Metal Acceptor	false
O3	ZN	ZN- 601	2.11	0	Metal Acceptor	false
DuAr	ZN	ZN- 601	3.44	89.24	Pi/Cation	false