scPDB - 3h2c entry

Protein Data Bank Entry:

PDB ID : 3h2c

Resolution :2.600 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:	58.182
Number of residues:	23
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.005	766.125

% Hydrophobic	% Polar
46.70	53.30
According to VolSite

Ligand :

HET Code:	B58
Formula:	C5H6N6
Molecular weight:	150.141 g/mol
DrugBank ID:	-
Buried Surface Area:	68.97 %
Polar Surface area:	106.5 Å2

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

Mass center Coordinates

X	Y	Z
-77.8058	84.5537	92.7002

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
N10	OD1	ASN- 120	2.8	179.58	H-Bond (Ligand Donor)	false
N1	ND2	ASN- 120	3.14	141.57	H-Bond (Protein Donor)	false
C5	SD	MET- 145	3.79	0	Hydrophobic	false
N10	OD1	ASP- 184	3.18	159.84	H-Bond (Ligand Donor)	false
N7	OD1	ASP- 184	3.02	152.31	H-Bond (Ligand Donor)	false
N9	NZ	LYS- 220	3.15	171.65	H-Bond (Protein Donor)	false
C5	CD	ARG- 254	3.81	0	Hydrophobic	false
DuAr	CZ	ARG- 254	3.51	14.58	Pi/Cation	false