scPDB - 3qtt entry

Protein Data Bank Entry:

PDB ID : 3qtt

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2011-02-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Pantothenate synthetase
ID:	PANC_FRATT
AC:	Q5NF57
Organism:	Francisella tularensis subsp. tularensis
Reign:	Bacteria
TaxID:	177416
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	59.282
Number of residues:	39
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.429	715.500

% Hydrophobic	% Polar
41.51	58.49
According to VolSite

Ligand :

HET Code:	ANP
Formula:	C10H13N6O12P3
Molecular weight:	502.164 g/mol
DrugBank ID:	-
Buried Surface Area:	77.58 %
Polar Surface area:	322.68 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
12.3932	42.8218	160.668

Binding mode :

What is Poseview ?

2D View
3D View

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
C5'	CG2	THR- 31	4.33	0	Hydrophobic	false
O1A	N	MET- 32	2.99	138.78	H-Bond (Protein Donor)	false
O3G	NE2	HIS- 36	2.74	155.77	H-Bond (Protein Donor)	false
O2A	NE2	HIS- 39	2.85	164.67	H-Bond (Protein Donor)	false
C4'	CD2	LEU- 42	3.98	0	Hydrophobic	false
C1'	CD2	LEU- 42	3.81	0	Hydrophobic	false
O2G	OH	TYR- 73	3.3	154.33	H-Bond (Protein Donor)	false
O3'	N	GLY- 150	3.09	166.51	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 152	2.55	0	Ionic (Protein Cationic)	false
N7	NZ	LYS- 152	3.39	123.76	H-Bond (Protein Donor)	false
O2'	OD2	ASP- 153	2.66	161.23	H-Bond (Ligand Donor)	false
N6	O	GLN- 179	3.31	174.16	H-Bond (Ligand Donor)	false
N1	N	GLN- 179	2.89	173.81	H-Bond (Protein Donor)	false
N6	O	LEU- 187	2.55	151.43	H-Bond (Ligand Donor)	false
O1G	OG	SER- 188	2.83	166.88	H-Bond (Protein Donor)	false
O2G	N	SER- 189	3.45	136.63	H-Bond (Protein Donor)	false
O3G	N	SER- 189	2.7	138.68	H-Bond (Protein Donor)	false
C3'	CG	PRO- 272	3.57	0	Hydrophobic	false
O3'	O	HOH- 302	2.72	179.99	H-Bond (Protein Donor)	false