scPDB - 2oaz entry

Protein Data Bank Entry:

PDB ID : 2oaz

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2006-12-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	5.820	7.260	7.260	1.440	8.700	2

List of CHEMBLId :

CHEMBL230641

Binding Site :

Uniprot Annotation

Name:	Methionine aminopeptidase 2
ID:	MAP2_HUMAN
AC:	P50579
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	40.911
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.112	428.625

% Hydrophobic	% Polar
61.42	38.58
According to VolSite

Ligand :

HET Code:	I96
Formula:	C16H18N4S2
Molecular weight:	330.471 g/mol
DrugBank ID:	-
Buried Surface Area:	60.47 %
Polar Surface area:	107.14 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:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
18.5032	30.397	17.8668

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
S16	CE1	PHE- 219	3.51	0	Hydrophobic	false
C17	CD1	PHE- 219	3.58	0	Hydrophobic	false
DuAr	DuAr	HIS- 231	3.83	0	Aromatic Face/Face	false
S16	CB	ASP- 251	4.45	0	Hydrophobic	false
C10	CD2	LEU- 328	3.73	0	Hydrophobic	false
S20	CG2	ILE- 338	4.36	0	Hydrophobic	false
C8	CB	HIS- 339	3.86	0	Hydrophobic	false
S20	CB	ALA- 414	4.4	0	Hydrophobic	false
C10	CD1	LEU- 447	3.53	0	Hydrophobic	false