scPDB - 1dj2 entry

Protein Data Bank Entry:

PDB ID : 1dj2

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 1999-12-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Adenylosuccinate synthetase, chloroplastic
ID:	PURA_ARATH
AC:	Q96529
Organism:	Arabidopsis thaliana
Reign:	Eukaryota
TaxID:	3702
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	41.103
Number of residues:	39
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.380	2166.750

% Hydrophobic	% Polar
41.74	58.26
According to VolSite

Ligand :

HET Code:	GDP
Formula:	C10H12N5O11P2
Molecular weight:	440.177 g/mol
DrugBank ID:	DB04315
Buried Surface Area:	67.69 %
Polar Surface area:	276.39 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-12.8111	53.7673	64.6609

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
O1B	N	GLY- 33	3.22	130.4	H-Bond (Protein Donor)	false
O1B	N	LYS- 34	2.54	147.34	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 34	3.12	163.57	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 34	3.12	0	Ionic (Protein Cationic)	false
O3B	NZ	LYS- 34	2.97	0	Ionic (Protein Cationic)	false
O1B	N	GLY- 35	3.46	157.19	H-Bond (Protein Donor)	false
O1A	N	THR- 60	2.65	173.18	H-Bond (Protein Donor)	false
C3'	CB	THR- 60	3.88	0	Hydrophobic	false
O4'	NZ	LYS- 349	2.91	152.55	H-Bond (Protein Donor)	false
O6	N	LYS- 349	2.95	129.16	H-Bond (Protein Donor)	false
N3	NZ	LYS- 349	3.02	124.21	H-Bond (Protein Donor)	false
N1	OD1	ASP- 351	3.25	141.57	H-Bond (Ligand Donor)	false
N1	OD2	ASP- 351	2.82	156.66	H-Bond (Ligand Donor)	false
N2	OD1	ASP- 351	3.22	141.85	H-Bond (Ligand Donor)	false
O6	N	GLY- 434	2.88	137.54	H-Bond (Protein Donor)	false
O2'	O	PRO- 435	3.38	126.96	H-Bond (Ligand Donor)	false
C1'	CB	PRO- 435	4.01	0	Hydrophobic	false