scPDB - 1tww entry

Protein Data Bank Entry:

PDB ID : 1tww

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2004-07-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Dihydropteroate synthase
ID:	Q81VW8_BACAN
AC:	Q81VW8
Organism:	Bacillus anthracis
Reign:	Bacteria
TaxID:	1392
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	21.603
Number of residues:	27
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.156	546.750

% Hydrophobic	% Polar
40.74	59.26
According to VolSite

Ligand :

HET Code:	HH2
Formula:	C7H6N5O8P2
Molecular weight:	350.099 g/mol
DrugBank ID:	DB04047
Buried Surface Area:	54.52 %
Polar Surface area:	234.65 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	2
Rings:	2
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-78.5116	86.3978	94.5101

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
N5	ND2	ASN- 120	3.16	138.8	H-Bond (Protein Donor)	false
N6	OD1	ASN- 120	2.57	171.76	H-Bond (Ligand Donor)	false
N6	OD1	ASP- 184	3.04	130.67	H-Bond (Ligand Donor)	false
N7	OD1	ASP- 184	2.58	151.93	H-Bond (Ligand Donor)	false
C11	CZ	PHE- 189	3.91	0	Hydrophobic	false
N1	NZ	LYS- 220	3.05	135.25	H-Bond (Protein Donor)	false
O8	NZ	LYS- 220	2.99	144.69	H-Bond (Protein Donor)	false
O4P	CZ	ARG- 254	3.96	0	Ionic (Protein Cationic)	false
O6P	CZ	ARG- 254	3.44	0	Ionic (Protein Cationic)	false
O4P	NH1	ARG- 254	3.06	173.87	H-Bond (Protein Donor)	false
O6P	NH1	ARG- 254	3.45	124.94	H-Bond (Protein Donor)	false
O6P	NH2	ARG- 254	2.59	177.75	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 254	3.51	169.2	Pi/Cation	false
O5P	NE2	HIS- 256	2.5	143.26	H-Bond (Protein Donor)	false
O8	O	HOH- 288	3.16	179.98	H-Bond (Protein Donor)	false