scPDB - 2ij7 entry

Protein Data Bank Entry:

PDB ID : 2ij7

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2006-09-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	5.220	5.220	5.220	0.000	5.220	1

List of CHEMBLId :

CHEMBL106

Binding Site :

Uniprot Annotation

Name:	Mycocyclosin synthase
ID:	CP121_MYCTU
AC:	P9WPP7
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	1.14.21.9

Chains:

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

Ligand binding site composition:

B-Factor:	23.899
Number of residues:	31
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.361	567.000

% Hydrophobic	% Polar
59.52	40.48
According to VolSite

Ligand :

HET Code:	TPF
Formula:	C13H12F2N6O
Molecular weight:	306.271 g/mol
DrugBank ID:	DB00196
Buried Surface Area:	64.65 %
Polar Surface area:	81.65 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
29.7904	11.5149	151.869

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
C12	SD	MET- 62	4.07	0	Hydrophobic	false
F2	SD	MET- 62	4.18	0	Hydrophobic	false
F2	CG1	VAL- 83	4.18	0	Hydrophobic	false
F1	CB	ASN- 85	3.55	0	Hydrophobic	false
F1	CG	MET- 86	3.9	0	Hydrophobic	false
C1	CE2	PHE- 168	4.33	0	Hydrophobic	false
C10	CG2	THR- 229	3.28	0	Hydrophobic	false
C9	CB	ALA- 233	4.04	0	Hydrophobic	false
N2	NE2	GLN- 385	3.26	157.62	H-Bond (Protein Donor)	false