scPDB - 1hop entry

Protein Data Bank Entry:

PDB ID : 1hop

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 1996-04-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Adenylosuccinate synthetase
ID:	PURA_ECOLI
AC:	P0A7D4
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	34.619
Number of residues:	36
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.997	1653.750

% Hydrophobic	% Polar
37.96	62.04
According to VolSite

Ligand :

HET Code:	GCP
Formula:	C11H14N5O13P3
Molecular weight:	517.176 g/mol
DrugBank ID:	DB03725
Buried Surface Area:	50.43 %
Polar Surface area:	326.33 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
29.0662	68.0615	-15.6104

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
O2B	N	GLY- 15	3	122.84	H-Bond (Protein Donor)	false
O3G	NZ	LYS- 16	2.61	137.45	H-Bond (Protein Donor)	false
O2B	N	LYS- 16	2.77	173.18	H-Bond (Protein Donor)	false
O3G	NZ	LYS- 16	2.61	0	Ionic (Protein Cationic)	false
O2B	NZ	LYS- 16	3.61	0	Ionic (Protein Cationic)	false
O3A	N	GLY- 17	3.23	170.62	H-Bond (Protein Donor)	false
O6	N	LYS- 331	2.97	154.49	H-Bond (Protein Donor)	false
N1	OD1	ASP- 333	3.26	166.52	H-Bond (Ligand Donor)	false
N1	OD2	ASP- 333	3.16	132.65	H-Bond (Ligand Donor)	false
N2	OD2	ASP- 333	2.6	155.4	H-Bond (Ligand Donor)	false
O6	OG	SER- 414	2.91	156.25	H-Bond (Protein Donor)	false
C1'	CB	PRO- 417	3.73	0	Hydrophobic	false