scPDB - 5aq1 entry

Protein Data Bank Entry:

PDB ID : 5aq1

Resolution :2.650 Å

Experimental Method : X-ray

Deposition Date : 2015-09-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glucose-6-phosphate 1-dehydrogenase
ID:	Q4E0B2_TRYCC
AC:	Q4E0B2
Organism:	Trypanosoma cruzi
Reign:	Eukaryota
TaxID:	353153
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	45.186
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.152	1144.125

% Hydrophobic	% Polar
45.43	54.57
According to VolSite

Ligand :

HET Code:	NDP
Formula:	C21H26N7O17P3
Molecular weight:	741.389 g/mol
DrugBank ID:	DB02338
Buried Surface Area:	48.62 %
Polar Surface area:	404.9 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	5
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
72.357	124.32	133.01

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
O3B	OG	SER- 77	2.9	150.65	H-Bond (Ligand Donor)	false
O2X	OG	SER- 77	2.64	150.41	H-Bond (Protein Donor)	false
O2A	N	ASP- 79	3.06	170.39	H-Bond (Protein Donor)	false
N7N	OD2	ASP- 79	3.39	156.98	H-Bond (Ligand Donor)	false
O1N	N	LEU- 80	2.81	173.78	H-Bond (Protein Donor)	false
C5D	CB	LEU- 80	4.23	0	Hydrophobic	false
C4D	CD2	LEU- 80	4.36	0	Hydrophobic	false
C3N	CD1	LEU- 80	4.11	0	Hydrophobic	false
O1X	NE	ARG- 109	3.43	133	H-Bond (Protein Donor)	false
O1X	NH2	ARG- 109	2.94	149.62	H-Bond (Protein Donor)	false
O3X	N	ARG- 109	2.96	157.81	H-Bond (Protein Donor)	false
O3X	NE	ARG- 109	3.02	163.78	H-Bond (Protein Donor)	false
O1X	CZ	ARG- 109	3.61	0	Ionic (Protein Cationic)	false
O3X	CZ	ARG- 109	3.97	0	Ionic (Protein Cationic)	false
DuAr	CZ	ARG- 109	3.73	150.75	Pi/Cation	false
O2X	N	SER- 110	3.06	143.74	H-Bond (Protein Donor)	false
O2X	OG	SER- 110	2.68	159.38	H-Bond (Protein Donor)	false
C1B	CE2	TYR- 151	4.24	0	Hydrophobic	false
O3X	OH	TYR- 151	2.62	130.11	H-Bond (Protein Donor)	false
O3D	O	LEU- 186	2.55	159.47	H-Bond (Ligand Donor)	false
C4D	CB	GLU- 216	4.15	0	Hydrophobic	false
O2D	O	LYS- 217	2.66	169.7	H-Bond (Ligand Donor)	false
O1N	O	HOH- 2006	2.81	163.43	H-Bond (Protein Donor)	false