scPDB - 4a1o entry

Protein Data Bank Entry:

PDB ID : 4a1o

Resolution :2.480 Å

Experimental Method : X-ray

Deposition Date : 2011-09-17

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_MYCTU
AC:	P9WHM7
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	2.1.2.3

Chains:

Chain Name:	Percentage of Residues within binding site
A	35 %
B	65 %

Ligand binding site composition:

B-Factor:	41.318
Number of residues:	37
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.622	823.500

% Hydrophobic	% Polar
50.00	50.00
According to VolSite

Ligand :

HET Code:	AMZ
Formula:	C9H13N4O8P
Molecular weight:	336.195 g/mol
DrugBank ID:	DB01700
Buried Surface Area:	67.67 %
Polar Surface area:	218.85 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	4
Rings:	2
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
56.581	82.0669	32.1972

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
O4	NH2	ARG- 224	2.9	122.38	H-Bond (Protein Donor)	false
O4	CZ	ARG- 224	3.94	0	Ionic (Protein Cationic)	false
OP2	OH	TYR- 225	2.65	174.46	H-Bond (Protein Donor)	false
O4	OG	SER- 257	2.62	163.69	H-Bond (Protein Donor)	false
C4	CB	ASN- 259	3.6	0	Hydrophobic	false
OP1	ND2	ASN- 259	2.75	151.75	H-Bond (Protein Donor)	false
O2	O	GLY- 314	2.74	139.67	H-Bond (Ligand Donor)	false
O1	OE2	GLU- 337	2.6	157.7	H-Bond (Ligand Donor)	false
C3	CG	GLU- 337	3.84	0	Hydrophobic	false
N3	OD1	ASN- 427	3.47	127.21	H-Bond (Ligand Donor)	false
O5	NE	ARG- 447	2.97	169.79	H-Bond (Protein Donor)	false
N2	O	PHE- 472	2.74	172.81	H-Bond (Ligand Donor)	false
OP1	NH2	ARG- 519	2.92	135.86	H-Bond (Protein Donor)	false
OP2	NH1	ARG- 519	2.94	173.01	H-Bond (Protein Donor)	false
OP1	CZ	ARG- 519	3.72	0	Ionic (Protein Cationic)	false
OP2	CZ	ARG- 519	3.72	0	Ionic (Protein Cationic)	false
C1	CZ	PHE- 521	4.36	0	Hydrophobic	false
C4	CE2	PHE- 521	4.15	0	Hydrophobic	false
O4	O	HOH- 2044	2.65	157.54	H-Bond (Protein Donor)	false
OP1	O	HOH- 2045	2.68	156.53	H-Bond (Protein Donor)	false
O2	O	HOH- 2057	2.88	144	H-Bond (Protein Donor)	false