scPDB - 1rzu entry

Protein Data Bank Entry:

PDB ID : 1rzu

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2003-12-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glycogen synthase 1
ID:	GLGA1_RHIRD
AC:	P0A3F3
Organism:	Rhizobium radiobacter
Reign:	Bacteria
TaxID:	358
EC Number:	2.4.1.21

Chains:

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

Ligand binding site composition:

B-Factor:	22.288
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.692	384.750

% Hydrophobic	% Polar
44.74	55.26
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	59.05 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-1.51219	44.1537	24.8497

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
O2'	O	ILE- 297	2.63	152.29	H-Bond (Ligand Donor)	false
C1'	CG2	ILE- 297	4.37	0	Hydrophobic	false
O3B	CZ	ARG- 299	3.79	0	Ionic (Protein Cationic)	false
O1A	CZ	ARG- 299	3.77	0	Ionic (Protein Cationic)	false
O3B	NH2	ARG- 299	2.88	165.47	H-Bond (Protein Donor)	false
O1A	NE	ARG- 299	3.22	143.9	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 304	3.26	127.92	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 304	3.26	0	Ionic (Protein Cationic)	false
O3B	NZ	LYS- 304	3.74	0	Ionic (Protein Cationic)	false
O1A	NZ	LYS- 304	3.23	0	Ionic (Protein Cationic)	false
N6	O	GLY- 353	3.02	177.83	H-Bond (Ligand Donor)	false
N1	N	ASN- 355	3.21	163.94	H-Bond (Protein Donor)	false
C5'	CD1	LEU- 380	4.4	0	Hydrophobic	false
C3'	CB	LEU- 380	4.34	0	Hydrophobic	false
C3'	CB	THR- 381	4.37	0	Hydrophobic	false
O2'	OG1	THR- 381	2.85	159.83	H-Bond (Protein Donor)	false
C3'	CE2	TYR- 384	4.23	0	Hydrophobic	false