scPDB - 2cht entry

Protein Data Bank Entry:

PDB ID : 2cht

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 1994-04-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Chorismate mutase AroH
ID:	AROH_BACSU
AC:	P19080
Organism:	Bacillus subtilis
Reign:	Bacteria
TaxID:	224308
EC Number:	5.4.99.5

Chains:

Chain Name:	Percentage of Residues within binding site
H	52 %
I	48 %

Ligand binding site composition:

B-Factor:	15.614
Number of residues:	21
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.564	698.625

% Hydrophobic	% Polar
40.58	59.42
According to VolSite

Ligand :

HET Code:	TSA
Formula:	C10H10O6
Molecular weight:	226.183 g/mol
DrugBank ID:	DB08648
Buried Surface Area:	70.71 %
Polar Surface area:	109.72 Å2

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

Mass center Coordinates

X	Y	Z
11.5751	14.2302	99.6356

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
O3	NH1	ARG- 7	3.38	129.89	H-Bond (Protein Donor)	false
O3	NH2	ARG- 7	2.81	154.47	H-Bond (Protein Donor)	false
O4	NH1	ARG- 7	3.05	157.32	H-Bond (Protein Donor)	false
O3	CZ	ARG- 7	3.5	0	Ionic (Protein Cationic)	false
O4	CZ	ARG- 7	3.8	0	Ionic (Protein Cationic)	false
C6	CG	PHE- 57	3.49	0	Hydrophobic	false
C1	CB	ALA- 59	3.98	0	Hydrophobic	false
O5	N	CYS- 75	2.99	128.1	H-Bond (Protein Donor)	false
O5	OE2	GLU- 78	2.82	151.37	H-Bond (Ligand Donor)	false
O7	NE	ARG- 90	2.95	143.5	H-Bond (Protein Donor)	false
O7	NH2	ARG- 90	2.79	150.16	H-Bond (Protein Donor)	false
O3	CZ	ARG- 90	3.67	0	Ionic (Protein Cationic)	false
C4	CD	ARG- 90	4.1	0	Hydrophobic	false
O4	OH	TYR- 108	2.74	151.53	H-Bond (Protein Donor)	false
C8	CD1	LEU- 115	3.85	0	Hydrophobic	false