scPDB - 3tqh entry

Protein Data Bank Entry:

PDB ID : 3tqh

Resolution :2.440 Å

Experimental Method : X-ray

Deposition Date : 2011-09-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Quinone oxidoreductase
ID:	Q83CT0_COXBU
AC:	Q83CT0
Organism:	Coxiella burnetii
Reign:	Bacteria
TaxID:	227377
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	15.176
Number of residues:	49
Including
Standard Amino Acids:	47
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.519	975.375

% Hydrophobic	% Polar
57.79	42.21
According to VolSite

Ligand :

HET Code:	NDP
Formula:	C21H26N7O17P3
Molecular weight:	741.389 g/mol
DrugBank ID:	DB02338
Buried Surface Area:	60.2 %
Polar Surface area:	404.9 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	5
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
15.6236	12.899	75.6201

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
C2D	CB	PRO- 44	3.92	0	Hydrophobic	false
O3D	NZ	LYS- 48	2.68	146.04	H-Bond (Protein Donor)	false
O2D	NZ	LYS- 48	2.88	123.56	H-Bond (Protein Donor)	false
C5N	CG2	THR- 133	3.8	0	Hydrophobic	false
C4N	CG2	THR- 137	3.66	0	Hydrophobic	false
C4B	CB	ALA- 157	4.23	0	Hydrophobic	false
C1B	CB	ALA- 157	3.62	0	Hydrophobic	false
O2A	N	GLY- 161	2.81	171.22	H-Bond (Protein Donor)	false
O2N	N	VAL- 162	2.87	164.36	H-Bond (Protein Donor)	false
C5N	CG2	VAL- 162	4.14	0	Hydrophobic	false
O1X	N	SER- 182	2.63	168.8	H-Bond (Protein Donor)	false
O1X	OG	SER- 182	3.09	133.38	H-Bond (Protein Donor)	false
O3X	OG	SER- 182	2.89	149.96	H-Bond (Protein Donor)	false
O1X	ND2	ASN- 185	2.57	146.09	H-Bond (Protein Donor)	false
O3X	OH	TYR- 200	2.51	163.23	H-Bond (Protein Donor)	false
DuAr	DuAr	TYR- 200	3.75	0	Aromatic Face/Face	false
C5D	CB	LEU- 219	4.22	0	Hydrophobic	false
N7N	O	VAL- 241	2.93	134.78	H-Bond (Ligand Donor)	false
C3N	CG1	VAL- 241	3.69	0	Hydrophobic	false
C4D	CG	PRO- 242	4.18	0	Hydrophobic	false
N7N	O	LEU- 263	2.7	130.47	H-Bond (Ligand Donor)	false
O7N	N	LYS- 265	2.66	164.46	H-Bond (Protein Donor)	false
C4N	CB	LYS- 265	4.32	0	Hydrophobic	false
O1A	O	HOH- 322	2.82	152.78	H-Bond (Protein Donor)	false
O2B	O	HOH- 323	2.84	145.72	H-Bond (Protein Donor)	false