scPDB - 1tv8 entry

Protein Data Bank Entry:

PDB ID : 1tv8

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2004-06-28

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_STAAN
AC:	P65388
Organism:	Staphylococcus aureus
Reign:	Bacteria
TaxID:	158879
EC Number:	4.1.99.18

Chains:

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

Ligand binding site composition:

B-Factor:	40.902
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.170	2608.875

% Hydrophobic	% Polar
42.30	57.70
According to VolSite

Ligand :

HET Code:	SAM
Formula:	C15H23N6O5S
Molecular weight:	399.445 g/mol
DrugBank ID:	DB00118
Buried Surface Area:	48.49 %
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
40.4522	51.6186	47.9627

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
CE	SG	CYS- 31	4.14	0	Hydrophobic	false
CB	CG2	THR- 73	3.36	0	Hydrophobic	false
N	O	GLY- 75	2.75	163.51	H-Bond (Ligand Donor)	false
CB	CG2	THR- 102	3.86	0	Hydrophobic	false
C5'	CG2	THR- 102	4.45	0	Hydrophobic	false
O	OG	SER- 126	2.61	173.16	H-Bond (Protein Donor)	false
OXT	OG	SER- 126	3.48	133	H-Bond (Protein Donor)	false
C3'	CB	SER- 126	4.42	0	Hydrophobic	false
O3'	OG	SER- 126	2.76	142.52	H-Bond (Ligand Donor)	false
C2'	CG2	VAL- 167	4.17	0	Hydrophobic	false
N6	O	MET- 197	2.91	158.99	H-Bond (Ligand Donor)	false
N1	N	MET- 197	3.21	172.06	H-Bond (Protein Donor)	false