scPDB - 3iu9 entry

Protein Data Bank Entry:

PDB ID : 3iu9

Resolution :1.750 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:	10.529
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.947	428.625

% Hydrophobic	% Polar
58.27	41.73
According to VolSite

Ligand :

HET Code:	T07
Formula:	C9H8Cl2N4S
Molecular weight:	275.158 g/mol
DrugBank ID:	-
Buried Surface Area:	74.41 %
Polar Surface area:	92.89 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
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
-9.19263	46.0124	-3.85869

Binding mode :

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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
CL2	CZ	TYR- 27	3.77	0	Hydrophobic	false
CL2	CB	SER- 93	3.71	0	Hydrophobic	false
C3	CG2	THR- 94	3.94	0	Hydrophobic	false
C6	CG2	THR- 94	3.28	0	Hydrophobic	false
CL1	CE2	TYR- 97	3.55	0	Hydrophobic	false
CL2	CD1	TYR- 97	3.53	0	Hydrophobic	false
C5	CB	TYR- 97	4.31	0	Hydrophobic	false
S	SG	CYS- 105	3.65	0	Hydrophobic	false
S	CB	ASP- 131	4.08	0	Hydrophobic	false
C6	CG2	THR- 133	3.69	0	Hydrophobic	false
N3	NE2	HIS- 205	3.36	136.36	H-Bond (Ligand Donor)	false
CL2	CG	PHE- 211	3.4	0	Hydrophobic	false
DuAr	DuAr	PHE- 211	3.89	0	Aromatic Face/Face	false
DuAr	DuAr	PHE- 211	3.89	0	Aromatic Face/Face	false
CL1	CZ3	TRP- 255	4.21	0	Hydrophobic	false