scPDB - 2ahc entry

Protein Data Bank Entry:

PDB ID : 2ahc

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2005-07-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Chorismate pyruvate-lyase
ID:	UBIC_ECOLI
AC:	P26602
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:	21.296
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.123	573.750

% Hydrophobic	% Polar
54.71	45.29
According to VolSite

Ligand :

HET Code:	VNL
Formula:	C8H7O4
Molecular weight:	167.139 g/mol
DrugBank ID:	DB02130
Buried Surface Area:	73.08 %
Polar Surface area:	69.59 Å2

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

Mass center Coordinates

X	Y	Z
59.4168	4.85608	3.09808

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
O1	NH2	ARG- 76	2.64	158.18	H-Bond (Protein Donor)	false
O1	NE	ARG- 76	3.14	133.68	H-Bond (Protein Donor)	false
O2	NE	ARG- 76	2.55	164.3	H-Bond (Protein Donor)	false
O1	CZ	ARG- 76	3.31	0	Ionic (Protein Cationic)	false
O2	CZ	ARG- 76	3.51	0	Ionic (Protein Cationic)	false
CM2	CD1	ILE- 78	4.42	0	Hydrophobic	false
C1	CG1	ILE- 78	3.64	0	Hydrophobic	false
CO1	CD1	ILE- 78	4.04	0	Hydrophobic	false
CM1	CD2	LEU- 80	3.96	0	Hydrophobic	false
CZ	CD2	LEU- 88	4.32	0	Hydrophobic	false
CO1	CB	PRO- 113	4.09	0	Hydrophobic	false
CO2	CD2	LEU- 114	4.16	0	Hydrophobic	false
C1	CB	LEU- 114	3.89	0	Hydrophobic	false
O1	N	LEU- 114	3.27	148.99	H-Bond (Protein Donor)	false
CV	CD1	LEU- 153	3.32	0	Hydrophobic	false
CM2	CG	GLU- 155	4.27	0	Hydrophobic	false
CV	CG	GLU- 155	3.61	0	Hydrophobic	false
O3	OE1	GLU- 155	2.52	153.47	H-Bond (Ligand Donor)	false