scPDB - 1ao0 entry

Protein Data Bank Entry:

PDB ID : 1ao0

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 1997-07-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Amidophosphoribosyltransferase
ID:	PUR1_BACSU
AC:	P00497
Organism:	Bacillus subtilis
Reign:	Bacteria
TaxID:	224308
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	28.228
Number of residues:	29
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:	ADP
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.101	425.250

% Hydrophobic	% Polar
37.30	62.70
According to VolSite

Ligand :

HET Code:	5GP
Formula:	C10H12N5O8P
Molecular weight:	361.205 g/mol
DrugBank ID:	-
Buried Surface Area:	68.05 %
Polar Surface area:	217.22 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
13.9859	15.3368	81.2178

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
C2'	CE1	TYR- 242	3.43	0	Hydrophobic	false
C2'	CB	SER- 283	4.16	0	Hydrophobic	false
C3'	CB	SER- 347	4.28	0	Hydrophobic	false
O3'	O	SER- 347	3.01	155.54	H-Bond (Ligand Donor)	false
N2	OG	SER- 347	3.09	159.6	H-Bond (Ligand Donor)	false
O3P	N	VAL- 349	3.16	167.42	H-Bond (Protein Donor)	false
C5'	CG2	VAL- 349	4.11	0	Hydrophobic	false
O1P	CZ	ARG- 350	3.14	0	Ionic (Protein Cationic)	false
O2P	CZ	ARG- 350	3.53	0	Ionic (Protein Cationic)	false
O2P	N	ARG- 350	2.85	153.12	H-Bond (Protein Donor)	false
O2P	NE	ARG- 350	2.87	123.82	H-Bond (Protein Donor)	false
O3P	N	GLY- 351	2.67	148.28	H-Bond (Protein Donor)	false
O1P	N	THR- 353	2.85	163.8	H-Bond (Protein Donor)	false
O1P	OG1	THR- 353	2.91	154.19	H-Bond (Protein Donor)	false
O2'	O1B	ADP- 468	2.66	153.71	H-Bond (Ligand Donor)	false
O3'	MG	MG- 469	2.5	0	Metal Acceptor	false
O2'	MG	MG- 469	2.11	0	Metal Acceptor	false