scPDB - 3iu8 entry

Protein Data Bank Entry:

PDB ID : 3iu8

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2009-08-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Methionine aminopeptidase 2
ID:	MAP12_MYCTU
AC:	P9WK19
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:	11.985
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	CL

Cavity properties

Ligandability	Volume (Å3)
0.594	384.750

% Hydrophobic	% Polar
45.61	54.39
According to VolSite

Ligand :

HET Code:	T03
Formula:	C9H8FN3S
Molecular weight:	209.243 g/mol
DrugBank ID:	-
Buried Surface Area:	64.22 %
Polar Surface area:	66.87 Å2

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

Mass center Coordinates

X	Y	Z
8.69236	44.5776	5.03686

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
C7	CG2	THR- 94	3.47	0	Hydrophobic	false
F	CE2	TYR- 97	3.25	0	Hydrophobic	false
C2	SG	CYS- 105	3.62	0	Hydrophobic	false
S	CB	ASP- 131	4.01	0	Hydrophobic	false
N3	OD1	ASP- 131	3.25	139.18	H-Bond (Ligand Donor)	false
N3	OD2	ASP- 142	3.26	139.42	H-Bond (Ligand Donor)	false
C7	CZ	PHE- 211	3.94	0	Hydrophobic	false
F	CZ3	TRP- 255	3.27	0	Hydrophobic	false