scPDB - 3o15 entry

Protein Data Bank Entry:

PDB ID : 3o15

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2010-07-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Thiamine-phosphate synthase
ID:	THIE_BACSU
AC:	P39594
Organism:	Bacillus subtilis
Reign:	Bacteria
TaxID:	224308
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	30.052
Number of residues:	35
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.319	560.250

% Hydrophobic	% Polar
46.99	53.01
According to VolSite

Ligand :

HET Code:	3NM
Formula:	C7H7NO6PS
Molecular weight:	264.172 g/mol
DrugBank ID:	-
Buried Surface Area:	70.64 %
Polar Surface area:	163.49 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	0
Rings:	1
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
8.08131	41.5823	7.97487

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
C1	CD	ARG- 59	4.12	0	Hydrophobic	false
S	CB	PRO- 152	4.48	0	Hydrophobic	false
C7	CG2	THR- 156	3.21	0	Hydrophobic	false
O5	OG1	THR- 158	2.53	172.56	H-Bond (Protein Donor)	false
C7	CB	THR- 158	3.95	0	Hydrophobic	false
S	CD	LYS- 159	4.21	0	Hydrophobic	false
C1	CD	LYS- 159	3.8	0	Hydrophobic	false
S	CG2	THR- 162	3.77	0	Hydrophobic	false
S	CG1	ILE- 186	3.95	0	Hydrophobic	false
C1	CD1	ILE- 186	3.91	0	Hydrophobic	false
O4	N	GLY- 188	2.83	153.89	H-Bond (Protein Donor)	false
C1	CD1	ILE- 208	4.17	0	Hydrophobic	false
C7	CD1	ILE- 208	4.19	0	Hydrophobic	false
O6	N	ILE- 208	2.91	162.28	H-Bond (Protein Donor)	false
O5	OG	SER- 209	2.51	150.08	H-Bond (Protein Donor)	false
O5	N	SER- 209	2.91	157.8	H-Bond (Protein Donor)	false
O6	O	HOH- 263	2.73	179.96	H-Bond (Protein Donor)	false
O6	O	HOH- 264	2.77	155.38	H-Bond (Protein Donor)	false