scPDB - 2b1i entry

Protein Data Bank Entry:

PDB ID : 2b1i

Resolution :2.020 Å

Experimental Method : X-ray

Deposition Date : 2005-09-15

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	39 %
B	61 %

Ligand binding site composition:

B-Factor:	34.018
Number of residues:	40
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.562	837.000

% Hydrophobic	% Polar
57.26	42.74
According to VolSite

Ligand :

HET Code:	93A
Formula:	C9H11N4O10PS
Molecular weight:	398.243 g/mol
DrugBank ID:	-
Buried Surface Area:	63.63 %
Polar Surface area:	233.39 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
7.16604	0.92536	31.1419

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
O3P	CZ	ARG- 208	3.58	0	Ionic (Protein Cationic)	false
O3P	NH2	ARG- 208	2.75	173.11	H-Bond (Protein Donor)	false
C5'	CG2	ILE- 239	3.64	0	Hydrophobic	false
O21	NZ	LYS- 267	2.8	145.05	H-Bond (Protein Donor)	false
C4	CD	LYS- 267	4.25	0	Hydrophobic	false
O20	NE2	HIS- 268	3.01	130.03	H-Bond (Protein Donor)	false
O7	O	GLY- 317	2.79	170.1	H-Bond (Ligand Donor)	false
C3	CB	ASP- 340	4.49	0	Hydrophobic	false
O1P	CZ	ARG- 589	3.4	0	Ionic (Protein Cationic)	false
O2P	CZ	ARG- 589	3.53	0	Ionic (Protein Cationic)	false
O2P	NH2	ARG- 589	2.67	169.78	H-Bond (Protein Donor)	false
C5	CE2	PHE- 591	4.38	0	Hydrophobic	false
N17	O	HOH- 935	2.6	152.06	H-Bond (Ligand Donor)	false
O7	O	HOH- 1035	2.59	179.97	H-Bond (Protein Donor)	false