scPDB - 1kp2 entry

Protein Data Bank Entry:

PDB ID : 1kp2

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2001-12-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Argininosuccinate synthase
ID:	ASSY_ECOLI
AC:	P0A6E4
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	6.3.4.5

Chains:

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

Ligand binding site composition:

B-Factor:	33.931
Number of residues:	41
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.637	594.000

% Hydrophobic	% Polar
34.09	65.91
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	53.27 %
Polar Surface area:	319.88 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
27.3979	18.8217	37.1993

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
O2'	O	ALA- 16	2.71	163.83	H-Bond (Ligand Donor)	false
C1'	CB	ALA- 16	4.02	0	Hydrophobic	false
C2'	CB	SER- 18	4.33	0	Hydrophobic	false
C2'	CG2	THR- 23	4.1	0	Hydrophobic	false
N6	O	ALA- 42	2.95	158.93	H-Bond (Ligand Donor)	false
N1	N	ALA- 42	2.82	167.15	H-Bond (Protein Donor)	false
O2'	N	GLY- 128	3.09	159.12	H-Bond (Protein Donor)	false
C5'	CB	SER- 129	4.25	0	Hydrophobic	false
O1G	N	THR- 130	3.14	163.82	H-Bond (Protein Donor)	false
O2G	OD1	ASP- 135	2.63	167.87	H-Bond (Protein Donor)	false
C4'	CE1	PHE- 139	4.21	0	Hydrophobic	false
C1'	CZ	PHE- 139	4.16	0	Hydrophobic	false
O2B	OD1	ASP- 193	2.7	147.69	H-Bond (Protein Donor)	false
O3A	OD1	ASP- 193	3.36	138.46	H-Bond (Protein Donor)	false
O3G	O	HOH- 559	2.68	179.99	H-Bond (Protein Donor)	false
O3G	O	HOH- 571	3.29	179.96	H-Bond (Protein Donor)	false
O2A	O	HOH- 642	2.71	179.96	H-Bond (Protein Donor)	false