scPDB - 3ozc entry

Protein Data Bank Entry:

PDB ID : 3ozc

Resolution :1.930 Å

Experimental Method : X-ray

Deposition Date : 2010-09-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	S-methyl-5'-thioadenosine phosphorylase
ID:	MTAP_HUMAN
AC:	Q13126
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:	17.616
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.327	411.750

% Hydrophobic	% Polar
58.20	41.80
According to VolSite

Ligand :

HET Code:	4CT
Formula:	C18H21ClN5OS
Molecular weight:	390.910 g/mol
DrugBank ID:	-
Buried Surface Area:	70.33 %
Polar Surface area:	117.56 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	4
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
63.1498	-15.7643	7.54323

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
C13	CG2	THR- 18	3.37	0	Hydrophobic	false
CL1	CB	HIS- 65	4.14	0	Hydrophobic	false
C3'	CG	PRO- 69	4.29	0	Hydrophobic	false
C5'	CZ	PHE- 177	3.95	0	Hydrophobic	false
C3'	SD	MET- 196	3.83	0	Hydrophobic	false
N6	OD1	ASP- 220	2.86	155.85	H-Bond (Ligand Donor)	false
N7	OD2	ASP- 220	2.81	172.55	H-Bond (Ligand Donor)	false
N6	OD1	ASP- 222	2.9	178	H-Bond (Ligand Donor)	false
S6'	CG2	VAL- 233	4.33	0	Hydrophobic	false
C14	CG1	VAL- 233	3.8	0	Hydrophobic	false
S6'	CB	VAL- 236	3.82	0	Hydrophobic	false
C14	CG1	VAL- 236	4.05	0	Hydrophobic	false
CL1	CD2	LEU- 237	4.28	0	Hydrophobic	false
C13	CG	LEU- 237	3.39	0	Hydrophobic	false
N1	O	HOH- 305	2.77	179.95	H-Bond (Protein Donor)	false