scPDB - 1i2l entry

Protein Data Bank Entry:

PDB ID : 1i2l

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2001-02-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Aminodeoxychorismate lyase
ID:	PABC_ECOLI
AC:	P28305
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	4.1.3.38

Chains:

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

Ligand binding site composition:

B-Factor:	19.015
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.833	489.375

% Hydrophobic	% Polar
55.86	44.14
According to VolSite

Ligand :

HET Code:	DCS
Formula:	C11H15N3O7P
Molecular weight:	332.226 g/mol
DrugBank ID:	DB02038
Buried Surface Area:	72.35 %
Polar Surface area:	170.29 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	3
Rings:	2
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
15.1167	14.5442	19.3834

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
CA	CB	THR- 28	3.86	0	Hydrophobic	false
CB	CG2	THR- 28	4.15	0	Hydrophobic	false
O2P	CZ	ARG- 45	3.68	0	Ionic (Protein Cationic)	false
C2A	CG	GLN- 147	3.52	0	Hydrophobic	false
C2A	CG2	VAL- 197	3.81	0	Hydrophobic	false
O2P	N	ILE- 200	2.58	165.7	H-Bond (Protein Donor)	false
O3P	N	MET- 201	2.89	167.55	H-Bond (Protein Donor)	false
C5A	CB	ASN- 236	3.83	0	Hydrophobic	false
CB	CB	ASN- 236	3.78	0	Hydrophobic	false
O1P	N	ALA- 237	2.86	175.83	H-Bond (Protein Donor)	false
CB	CD1	LEU- 238	4.26	0	Hydrophobic	false