scPDB - 2c27 entry

Protein Data Bank Entry:

PDB ID : 2c27

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2005-09-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Mycothiol acetyltransferase
ID:	MSHD_MYCTU
AC:	P9WJM7
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	2.3.1.189

Chains:

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

Ligand binding site composition:

B-Factor:	17.135
Number of residues:	36
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.963	1127.250

% Hydrophobic	% Polar
37.43	62.57
According to VolSite

Ligand :

HET Code:	MA8
Formula:	C15H29N2O11S
Molecular weight:	445.463 g/mol
DrugBank ID:	-
Buried Surface Area:	55.75 %
Polar Surface area:	275.83 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	11
Rings:	2
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
3.85083	3.70679	17.7878

Binding mode :

What is Poseview ?

2D View
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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
O10	N	GLU- 36	2.92	155.9	H-Bond (Protein Donor)	false
C8	CB	GLU- 36	3.91	0	Hydrophobic	false
C4	CE2	TRP- 110	3.76	0	Hydrophobic	false
C1	CD2	LEU- 133	3.98	0	Hydrophobic	false
C3	CD2	LEU- 133	4.16	0	Hydrophobic	false
C15	CE2	PHE- 174	4.07	0	Hydrophobic	false
O2	OE1	GLU- 179	2.96	143.11	H-Bond (Ligand Donor)	false
O3	OE1	GLU- 179	3.32	165.76	H-Bond (Ligand Donor)	false
O7	NZ	LYS- 224	2.85	162.12	H-Bond (Protein Donor)	false
O6	OE2	GLU- 234	2.51	148.4	H-Bond (Ligand Donor)	false
O7	OE1	GLU- 234	2.54	156.33	H-Bond (Ligand Donor)	false
C12	CE1	TYR- 236	3.92	0	Hydrophobic	false
C1	CG	TYR- 282	4.08	0	Hydrophobic	false
C7	CE1	TYR- 282	4.38	0	Hydrophobic	false
C11	CE1	TYR- 282	4.04	0	Hydrophobic	false
C9	CD1	TYR- 282	3.95	0	Hydrophobic	false
N2	O	TYR- 282	3.14	150.4	H-Bond (Ligand Donor)	false
N2	O	HOH- 2137	3.2	141.58	H-Bond (Ligand Donor)	false
O11	O	HOH- 2146	2.86	142.07	H-Bond (Protein Donor)	false