scPDB - 3wqt entry

Protein Data Bank Entry:

PDB ID : 3wqt

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2014-02-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cell division protein FtsA
ID:	FTSA_STAAR
AC:	Q6GHQ0
Organism:	Staphylococcus aureus
Reign:	Bacteria
TaxID:	282458
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	63.335
Number of residues:	50
Including
Standard Amino Acids:	48
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.136	489.375

% Hydrophobic	% Polar
40.69	59.31
According to VolSite

Ligand :

HET Code:	ANP
Formula:	C10H13N6O12P3
Molecular weight:	502.164 g/mol
DrugBank ID:	-
Buried Surface Area:	71.2 %
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
4.71281	2.74574	-30.746

Binding mode :

What is Poseview ?

2D View
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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
O3G	N	SER- 13	3.25	152.93	H-Bond (Protein Donor)	false
O1B	N	SER- 14	3.35	134.89	H-Bond (Protein Donor)	false
C5'	CB	SER- 14	3.72	0	Hydrophobic	false
C3'	CB	SER- 14	4.46	0	Hydrophobic	false
O1B	N	SER- 15	3.34	140.08	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 17	3.02	154.6	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 17	3.36	136.38	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 17	3.02	0	Ionic (Protein Cationic)	false
O2B	NZ	LYS- 17	3.61	0	Ionic (Protein Cationic)	false
O1A	NZ	LYS- 17	3.36	0	Ionic (Protein Cationic)	false
O1G	N	GLU- 209	2.75	131.72	H-Bond (Protein Donor)	false
O3A	N	GLU- 209	3.35	122.42	H-Bond (Protein Donor)	false
C3'	CB	GLU- 209	3.79	0	Hydrophobic	false
O1G	N	ASP- 210	2.82	146.19	H-Bond (Protein Donor)	false
O1G	N	VAL- 211	3.08	160.56	H-Bond (Protein Donor)	false
O2'	NZ	LYS- 254	2.66	141.86	H-Bond (Protein Donor)	false
O2'	NE2	HIS- 255	2.96	162.17	H-Bond (Ligand Donor)	false
DuAr	DuAr	HIS- 255	3.95	0	Aromatic Face/Face	false
O2A	N	GLY- 325	3.12	164.71	H-Bond (Protein Donor)	false
O2G	MG	MG- 501	2.02	0	Metal Acceptor	false
O2B	MG	MG- 501	2.33	0	Metal Acceptor	false