scPDB - 4g2g entry

Protein Data Bank Entry:

PDB ID : 4g2g

Resolution :2.250 Å

Experimental Method : X-ray

Deposition Date : 2012-07-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

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
A	100 %

Ligand binding site composition:

B-Factor:	6.324
Number of residues:	28
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.341	1434.375

% Hydrophobic	% Polar
52.94	47.06
According to VolSite

Ligand :

HET Code:	TDH
Formula:	C14H11N3O2
Molecular weight:	253.256 g/mol
DrugBank ID:	-
Buried Surface Area:	60.49 %
Polar Surface area:	71.17 Å2

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

Mass center Coordinates

X	Y	Z
-12.0287	17.0763	3.24105

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
CAP	CG1	VAL- 78	4.21	0	Hydrophobic	false
CAQ	CG1	VAL- 78	3.51	0	Hydrophobic	false
OAA	ND2	ASN- 85	3.06	135.05	H-Bond (Protein Donor)	false
CAO	CB	ALA- 167	3.77	0	Hydrophobic	false
CAQ	CB	ALA- 167	4.36	0	Hydrophobic	false
CAJ	CZ	PHE- 168	3.38	0	Hydrophobic	false
CAO	CG1	VAL- 228	4.01	0	Hydrophobic	false
CAH	CG2	THR- 229	4.31	0	Hydrophobic	false
CAD	CB	THR- 229	3.46	0	Hydrophobic	false
CAD	CB	ALA- 233	3.97	0	Hydrophobic	false