scPDB - 3tqa entry

Protein Data Bank Entry:

PDB ID : 3tqa

Resolution :2.300 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:	Dihydrofolate reductase
ID:	Q83AB2_COXBU
AC:	Q83AB2
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:	67.201
Number of residues:	42
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.920	988.875

% Hydrophobic	% Polar
47.10	52.90
According to VolSite

Ligand :

HET Code:	NDP
Formula:	C21H26N7O17P3
Molecular weight:	741.389 g/mol
DrugBank ID:	DB02338
Buried Surface Area:	70.96 %
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
19.6668	8.78875	8.17804

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
O7N	N	ALA- 8	2.84	174.08	H-Bond (Protein Donor)	false
N7N	O	ALA- 8	2.62	124.82	H-Bond (Ligand Donor)	false
C3N	CB	ILE- 15	4.45	0	Hydrophobic	false
N7N	O	ILE- 15	3.47	170.54	H-Bond (Ligand Donor)	false
O3D	O	GLU- 20	3.4	148.28	H-Bond (Ligand Donor)	false
C3N	CD2	LEU- 21	4.37	0	Hydrophobic	false
C4B	CB	ARG- 45	4.34	0	Hydrophobic	false
C1B	CB	ARG- 45	4.44	0	Hydrophobic	false
O4B	N	ARG- 45	3.15	145.66	H-Bond (Protein Donor)	false
O1X	NH2	ARG- 45	3.11	152.52	H-Bond (Protein Donor)	false
O2X	NE	ARG- 45	2.97	172.04	H-Bond (Protein Donor)	false
O1X	CZ	ARG- 45	3.99	0	Ionic (Protein Cationic)	false
O2X	CZ	ARG- 45	3.72	0	Ionic (Protein Cationic)	false
O3	NH1	ARG- 46	3.35	133.29	H-Bond (Protein Donor)	false
O2N	NH1	ARG- 46	3.1	144.57	H-Bond (Protein Donor)	false
C5D	CB	ARG- 46	4.46	0	Hydrophobic	false
C5B	CG	ARG- 46	3.75	0	Hydrophobic	false
O2A	N	THR- 47	3.1	125.71	H-Bond (Protein Donor)	false
C5N	CG2	THR- 47	3.73	0	Hydrophobic	false
O2X	OG1	THR- 64	2.63	143.09	H-Bond (Protein Donor)	false
O3X	N	GLN- 65	2.9	158.06	H-Bond (Protein Donor)	false
O2X	NE2	GLN- 66	2.97	167.85	H-Bond (Protein Donor)	false
O1A	N	GLY- 98	3.16	126.35	H-Bond (Protein Donor)	false
O2A	N	GLY- 98	2.97	121.69	H-Bond (Protein Donor)	false
O1N	N	ALA- 99	2.82	123.73	H-Bond (Protein Donor)	false
O1N	N	ARG- 100	3.47	154.14	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 100	3.94	148.6	Pi/Cation	false
C4D	CG2	VAL- 125	4	0	Hydrophobic	false