scPDB - 2fb2 entry

Protein Data Bank Entry:

PDB ID : 2fb2

Resolution :2.250 Å

Experimental Method : X-ray

Deposition Date : 2005-12-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	GTP 3',8-cyclase
ID:	MOAA_STAA8
AC:	P69848
Organism:	Staphylococcus aureus
Reign:	Bacteria
TaxID:	93061
EC Number:	4.1.99.18

Chains:

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

Ligand binding site composition:

B-Factor:	54.563
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.293	2413.125

% Hydrophobic	% Polar
40.70	59.30
According to VolSite

Ligand :

HET Code:	SAM
Formula:	C15H23N6O5S
Molecular weight:	399.445 g/mol
DrugBank ID:	DB00118
Buried Surface Area:	54.33 %
Polar Surface area:	189.77 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	2
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
16.8057	67.3499	16.112

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
C2'	CE1	TYR- 30	4.22	0	Hydrophobic	false
O2'	OH	TYR- 30	2.78	146.18	H-Bond (Ligand Donor)	false
CE	SG	CYS- 31	3.94	0	Hydrophobic	false
N	O	GLY- 75	2.79	163.9	H-Bond (Ligand Donor)	false
N	OE2	GLU- 76	3.48	135.82	H-Bond (Ligand Donor)	false
CB	CG2	THR- 102	4.1	0	Hydrophobic	false
C5'	CG2	THR- 102	4.41	0	Hydrophobic	false
OXT	OG	SER- 126	2.6	167.77	H-Bond (Protein Donor)	false
C3'	CB	SER- 126	4.37	0	Hydrophobic	false
O3'	OG	SER- 126	2.7	158.16	H-Bond (Ligand Donor)	false
N6	O	MET- 197	2.93	153.44	H-Bond (Ligand Donor)	false
N1	N	MET- 197	3.29	167.48	H-Bond (Protein Donor)	false