scPDB - 1oz0 entry

Protein Data Bank Entry:

PDB ID : 1oz0

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2003-04-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Bifunctional purine biosynthesis protein PURH
ID:	PUR9_CHICK
AC:	P31335
Organism:	Gallus gallus
Reign:	Eukaryota
TaxID:	9031
EC Number:	2.1.2.3

Chains:

Chain Name:	Percentage of Residues within binding site
A	54 %
B	46 %

Ligand binding site composition:

B-Factor:	32.818
Number of residues:	52
Including
Standard Amino Acids:	50
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.328	2183.625

% Hydrophobic	% Polar
42.66	57.34
According to VolSite

Ligand :

HET Code:	MS1
Formula:	C32H30N9O15P
Molecular weight:	811.606 g/mol
DrugBank ID:	DB04057
Buried Surface Area:	52.28 %
Polar Surface area:	402.87 Å2

Number of
H-Bond Acceptors:	19
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	16

Mass center Coordinates

X	Y	Z
62.1231	56.3317	65.2001

Binding mode :

What is Poseview ?

2D View
3D View

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
O8	CZ	ARG- 208	3.48	0	Ionic (Protein Cationic)	false
O9	OH	TYR- 209	3.36	140.52	H-Bond (Protein Donor)	false
O7	OH	TYR- 209	2.8	125.6	H-Bond (Protein Donor)	false
C4	CG2	ILE- 239	3.86	0	Hydrophobic	false
C5	CD1	ILE- 239	3.66	0	Hydrophobic	false
O3	ND2	ASN- 240	3.38	120.21	H-Bond (Protein Donor)	false
O42	NZ	LYS- 267	2.68	171.48	H-Bond (Protein Donor)	false
C8A	CG	MET- 313	3.64	0	Hydrophobic	false
C7F	CG	PHE- 316	3.33	0	Hydrophobic	false
O3	OD2	ASP- 340	2.74	154.16	H-Bond (Ligand Donor)	false
O2	OD2	ASP- 340	2.89	137.25	H-Bond (Ligand Donor)	false
O4F	N	ILE- 453	2.75	163.89	H-Bond (Protein Donor)	false
C15	CB	PRO- 544	4.01	0	Hydrophobic	false
N2F	OD2	ASP- 547	3.02	173.17	H-Bond (Ligand Donor)	false
CB	CB	ALA- 567	4.41	0	Hydrophobic	false
O	N	ALA- 567	3.2	154.99	H-Bond (Protein Donor)	false
OT	N	ALA- 567	2.65	129.24	H-Bond (Protein Donor)	false
O9	NH1	ARG- 589	3.35	138.41	H-Bond (Protein Donor)	false
O9	NH2	ARG- 589	2.99	157.58	H-Bond (Protein Donor)	false
O9	CZ	ARG- 589	3.62	0	Ionic (Protein Cationic)	false
C5	CE2	PHE- 591	4.46	0	Hydrophobic	false
O62	O	HOH- 1037	2.6	179.97	H-Bond (Protein Donor)	false
O9	O	HOH- 1160	2.6	137.12	H-Bond (Protein Donor)	false