scPDB - 3h23 entry

Protein Data Bank Entry:

PDB ID : 3h23

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2009-04-14

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:	50.243
Number of residues:	34
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.440	509.625

% Hydrophobic	% Polar
47.02	52.98
According to VolSite

Ligand :

HET Code:	B54
Formula:	C14H14N5O5
Molecular weight:	332.291 g/mol
DrugBank ID:	-
Buried Surface Area:	60.97 %
Polar Surface area:	158.29 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	3
Rings:	2
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-76.517	84.6892	95.2625

Binding mode :

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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
C18	CG2	ILE- 25	4.02	0	Hydrophobic	false
C12	CB	THR- 67	3.89	0	Hydrophobic	false
C19	CD	ARG- 68	3.92	0	Hydrophobic	false
C20	CG	ARG- 68	3.68	0	Hydrophobic	false
C16	CG	PRO- 69	4.01	0	Hydrophobic	false
C11	CB	ASP- 101	4.12	0	Hydrophobic	false
N1	ND2	ASN- 120	3.27	152.04	H-Bond (Protein Donor)	false
N7	OD1	ASN- 120	2.67	166.84	H-Bond (Ligand Donor)	false
C11	CG2	ILE- 122	3.45	0	Hydrophobic	false
N7	OD1	ASP- 184	3	127.59	H-Bond (Ligand Donor)	false
O8	NZ	LYS- 220	3.17	154.99	H-Bond (Protein Donor)	false
O22	NE2	HIS- 256	2.8	162.22	H-Bond (Protein Donor)	false
O8	O	HOH- 307	2.9	156.37	H-Bond (Protein Donor)	false