scPDB - 1mqe entry

Protein Data Bank Entry:

PDB ID : 1mqe

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2002-09-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	MutT/nudix family protein
ID:	O33199_MYCTO
AC:	O33199
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83331
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	29.658
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.291	631.125

% Hydrophobic	% Polar
36.90	63.10
According to VolSite

Ligand :

HET Code:	APR
Formula:	C15H21N5O14P2
Molecular weight:	557.300 g/mol
DrugBank ID:	-
Buried Surface Area:	34.66 %
Polar Surface area:	316.8 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	4
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
26.5649	21.3156	4.60386

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
C1'	CG2	ILE- 19	4.18	0	Hydrophobic	false
C3D	CB	ALA- 45	4.16	0	Hydrophobic	false
C4D	CB	ALA- 45	4.02	0	Hydrophobic	false
O1B	NH1	ARG- 64	3.3	169.72	H-Bond (Protein Donor)	false
O2B	NH2	ARG- 64	2.92	164.92	H-Bond (Protein Donor)	false
O2B	CZ	ARG- 64	3.72	0	Ionic (Protein Cationic)	false
C5D	CB	ALA- 76	4.02	0	Hydrophobic	false
O2A	N	LEU- 78	2.83	162	H-Bond (Protein Donor)	false
C5D	CD2	LEU- 78	4.3	0	Hydrophobic	false
C3D	CD2	LEU- 78	4.09	0	Hydrophobic	false
O3D	OE2	GLU- 120	2.55	153.35	H-Bond (Ligand Donor)	false
C1D	CD1	ILE- 168	4.26	0	Hydrophobic	false
C4D	CD1	ILE- 168	3.97	0	Hydrophobic	false