scPDB - 3ldg entry

Protein Data Bank Entry:

PDB ID : 3ldg

Resolution :1.960 Å

Experimental Method : X-ray

Deposition Date : 2010-01-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	Q8DVL0_STRMU
AC:	Q8DVL0
Organism:	Streptococcus mutans serotype c
Reign:	Bacteria
TaxID:	210007
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	21.494
Number of residues:	36
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.933	573.750

% Hydrophobic	% Polar
56.47	43.53
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	69.75 %
Polar Surface area:	212.38 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
74.2062	73.6294	38.5978

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
OXT	N	ILE- 178	3.1	129.98	H-Bond (Protein Donor)	false
C1'	CB	THR- 202	4.18	0	Hydrophobic	false
C4'	CB	THR- 202	3.98	0	Hydrophobic	false
O	OG	SER- 205	2.69	172.18	H-Bond (Protein Donor)	false
O	N	SER- 205	2.9	158.9	H-Bond (Protein Donor)	false
OXT	OG1	THR- 207	2.91	155.04	H-Bond (Protein Donor)	false
O3'	OD2	ASP- 263	2.58	172.38	H-Bond (Ligand Donor)	false
O2'	OD2	ASP- 263	3.3	127.6	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 263	2.69	161.37	H-Bond (Ligand Donor)	false
N3	N	PHE- 264	3.21	153.82	H-Bond (Protein Donor)	false
C2'	CE2	PHE- 264	3.92	0	Hydrophobic	false
N1	N	LEU- 292	2.88	158.81	H-Bond (Protein Donor)	false
N6	OE1	GLN- 293	3.13	166.5	H-Bond (Ligand Donor)	false
CG	CB	ASN- 307	4.3	0	Hydrophobic	false
C5'	CG	PRO- 309	4.5	0	Hydrophobic	false