scPDB - 4a2a entry

Protein Data Bank Entry:

PDB ID : 4a2a

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2011-09-23

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:	Q9WZU0_THEMA
AC:	Q9WZU0
Organism:	Thermotoga maritima
Reign:	Bacteria
TaxID:	243274
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	29.323
Number of residues:	39
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.913	594.000

% Hydrophobic	% Polar
54.55	45.45
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	67.26 %
Polar Surface area:	319.88 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	3
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
-3.8129	5.07971	21.3184

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	OG	SER- 17	2.66	149.34	H-Bond (Protein Donor)	false
O3G	N	SER- 17	2.66	156.34	H-Bond (Protein Donor)	false
O1B	N	ARG- 18	2.79	149.69	H-Bond (Protein Donor)	false
C3'	CG	ARG- 18	4.23	0	Hydrophobic	false
O1B	N	TYR- 19	2.97	160.8	H-Bond (Protein Donor)	false
C3'	CE2	TYR- 19	3.99	0	Hydrophobic	false
O1B	NZ	LYS- 21	3.82	0	Ionic (Protein Cationic)	false
O2B	NZ	LYS- 21	2.59	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 21	3.84	0	Ionic (Protein Cationic)	false
O2G	N	TYR- 215	3.18	144.11	H-Bond (Protein Donor)	false
O3B	N	TYR- 215	3.21	148.01	H-Bond (Protein Donor)	false
C5'	CB	TYR- 215	4.47	0	Hydrophobic	false
C3'	CD1	TYR- 215	4.39	0	Hydrophobic	false
C5'	CG	MET- 238	3.94	0	Hydrophobic	false
C1'	CG	MET- 238	4.48	0	Hydrophobic	false
C4'	CB	MET- 238	3.38	0	Hydrophobic	false
O3'	OE2	GLU- 257	3.42	167.56	H-Bond (Ligand Donor)	false
O2'	OE2	GLU- 257	2.81	161.05	H-Bond (Ligand Donor)	false
O1A	N	GLY- 337	2.77	162.99	H-Bond (Protein Donor)	false
O2G	O	HOH- 2122	3.07	156.93	H-Bond (Protein Donor)	false