scPDB - 1mqw entry

Protein Data Bank Entry:

PDB ID : 1mqw

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2002-09-17

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:	43.262
Number of residues:	31
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	3
Water Molecules:	3
Cofactors:
Metals:	MN MN MN

Cavity properties

Ligandability	Volume (Å3)
0.138	681.750

% Hydrophobic	% Polar
39.11	60.89
According to VolSite

Ligand :

HET Code:	ADV
Formula:	C16H23N5O13P2
Molecular weight:	555.327 g/mol
DrugBank ID:	DB01975
Buried Surface Area:	45.73 %
Polar Surface area:	307.57 Å2

Number of
H-Bond Acceptors:	17
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
26.8354	22.1206	2.36237

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
O1B	NH1	ARG- 64	3.37	167.38	H-Bond (Protein Donor)	false
OR5	NH2	ARG- 64	3.47	153.61	H-Bond (Protein Donor)	false
CX	CG	LEU- 78	4.05	0	Hydrophobic	false
O1A	N	LEU- 78	2.94	157.95	H-Bond (Protein Donor)	false
C2'	CB	HIS- 140	4.11	0	Hydrophobic	false
C2'	CG	GLU- 141	4.13	0	Hydrophobic	false
C5'	CG	GLU- 142	4.31	0	Hydrophobic	false
C3'	CG	GLU- 142	4.46	0	Hydrophobic	false
OR5	MN	MN- 401	2.07	0	Metal Acceptor	false
O2A	MN	MN- 401	2.09	0	Metal Acceptor	false
O2A	MN	MN- 402	2.06	0	Metal Acceptor	false
O1A	MN	MN- 403	2.1	0	Metal Acceptor	false