scPDB - 3toz entry

Protein Data Bank Entry:

PDB ID : 3toz

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2011-09-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Shikimate dehydrogenase (NADP(+))
ID:	AROE_LISMO
AC:	Q8Y9N5
Organism:	Listeria monocytogenes serovar 1/2a
Reign:	Bacteria
TaxID:	169963
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
D	93 %
G	7 %

Ligand binding site composition:

B-Factor:	49.488
Number of residues:	46
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.818	695.250

% Hydrophobic	% Polar
38.83	61.17
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	57.38 %
Polar Surface area:	343.54 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
18.7623	-32.3233	43.6477

Binding mode :

What is Poseview ?

2D View
3D View

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
O3B	N	ALA- 138	2.82	160.48	H-Bond (Protein Donor)	false
O2A	N	GLY- 140	2.69	164.2	H-Bond (Protein Donor)	false
O2N	N	ALA- 141	2.8	162.32	H-Bond (Protein Donor)	false
C5N	CB	ALA- 141	4.13	0	Hydrophobic	false
O3B	ND2	ASN- 161	3.42	120.86	H-Bond (Protein Donor)	false
O2B	ND2	ASN- 161	2.81	155.85	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 162	3.54	163.27	Pi/Cation	false
C5B	CZ	PHE- 166	4.41	0	Hydrophobic	false
C3B	CG	PHE- 166	3.82	0	Hydrophobic	false
C2B	CD2	PHE- 166	3.9	0	Hydrophobic	false
C4B	CB	THR- 210	4.27	0	Hydrophobic	false
C1B	CB	THR- 210	3.61	0	Hydrophobic	false
C3D	CE	MET- 214	3.52	0	Hydrophobic	false
C4D	CG2	VAL- 238	4.04	0	Hydrophobic	false
N7N	O	VAL- 238	3.2	159.93	H-Bond (Ligand Donor)	false
N7N	O	GLY- 261	3.03	150.44	H-Bond (Ligand Donor)	false
C3N	SD	MET- 264	3.96	0	Hydrophobic	false
C4N	CE	MET- 264	3.82	0	Hydrophobic	false