scPDB - 2o12 entry

Protein Data Bank Entry:

PDB ID : 2o12

Resolution :1.720 Å

Experimental Method : X-ray

Deposition Date : 2006-11-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Chorismate synthase
ID:	AROC_MYCTU
AC:	P9WPY1
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	26.730
Number of residues:	36
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.068	661.500

% Hydrophobic	% Polar
38.78	61.22
According to VolSite

Ligand :

HET Code:	FMN
Formula:	C17H19N4O9P
Molecular weight:	454.328 g/mol
DrugBank ID:	DB03247
Buried Surface Area:	62.72 %
Polar Surface area:	217.05 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
73.9883	15.8491	21.7828

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
C8	CB	ALA- 138	3.42	0	Hydrophobic	false
C8M	CG2	ILE- 255	3.97	0	Hydrophobic	false
C3'	CB	GLN- 256	4	0	Hydrophobic	false
C9	CB	GLN- 256	3.89	0	Hydrophobic	false
C9	CB	ALA- 257	4.29	0	Hydrophobic	false
C1'	CB	ALA- 257	3.64	0	Hydrophobic	false
C3'	CB	ALA- 257	4.21	0	Hydrophobic	false
O1P	N	ALA- 257	2.85	157.27	H-Bond (Protein Donor)	false
C9	CE	MET- 314	3.46	0	Hydrophobic	false
O2P	NZ	LYS- 315	2.76	141.89	H-Bond (Protein Donor)	false
O2P	NZ	LYS- 315	2.76	0	Ionic (Protein Cationic)	false
O3P	NZ	LYS- 315	3.61	0	Ionic (Protein Cationic)	false
C9A	CD1	ILE- 317	3.97	0	Hydrophobic	false
C1'	CD1	ILE- 317	4.24	0	Hydrophobic	false
O2	N	THR- 319	3.28	147	H-Bond (Protein Donor)	false
O2	OG1	THR- 319	2.7	166.58	H-Bond (Protein Donor)	false
N3	O	ARG- 341	3.11	160.4	H-Bond (Ligand Donor)	false
C6	CB	ALA- 346	3.83	0	Hydrophobic	false
C7M	CB	ALA- 349	4.01	0	Hydrophobic	false
C8M	CB	ALA- 350	4.27	0	Hydrophobic	false
O4	O	HOH- 1053	2.53	151.1	H-Bond (Protein Donor)	false