scPDB - 3q60 entry

Protein Data Bank Entry:

PDB ID : 3q60

Resolution :1.720 Å

Experimental Method : X-ray

Deposition Date : 2010-12-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Rhoptry protein 5B
ID:	F2YGR7_TOXGO
AC:	F2YGR7
Organism:	Toxoplasma gondii
Reign:	Eukaryota
TaxID:	5811
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	22.388
Number of residues:	38
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	2
Water Molecules:	2
Cofactors:
Metals:	MG MG

Cavity properties

Ligandability	Volume (Å3)
0.489	587.250

% Hydrophobic	% Polar
47.70	52.30
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	68.06 %
Polar Surface area:	319.88 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-12.5647	13.4609	-17.8352

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
C1'	CG	ARG- 241	3.93	0	Hydrophobic	false
C4'	CB	ARG- 241	3.56	0	Hydrophobic	false
O2B	N	ASP- 244	2.77	164.88	H-Bond (Protein Donor)	false
O1G	CZ	ARG- 245	3.23	0	Ionic (Protein Cationic)	false
O2G	CZ	ARG- 245	3.91	0	Ionic (Protein Cationic)	false
O1B	N	ARG- 245	2.85	160.78	H-Bond (Protein Donor)	false
O1B	OG	SER- 246	2.74	172.92	H-Bond (Protein Donor)	false
C1'	CG2	VAL- 248	4.19	0	Hydrophobic	false
C5'	CG2	VAL- 248	4.02	0	Hydrophobic	false
O2A	NZ	LYS- 263	3.42	165.91	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 263	3.42	0	Ionic (Protein Cationic)	false
N6	O	PRO- 338	2.95	170.14	H-Bond (Ligand Donor)	false
N1	N	ALA- 340	3.09	160.04	H-Bond (Protein Donor)	false
O3'	OD2	ASP- 343	3.15	155.46	H-Bond (Ligand Donor)	false
C2'	CB	ASP- 343	4.34	0	Hydrophobic	false
C3'	CB	ASP- 393	4.18	0	Hydrophobic	false
O2'	O	ASP- 393	2.73	166.1	H-Bond (Ligand Donor)	false
C2'	CE1	PHE- 396	4.09	0	Hydrophobic	false
O2A	MG	MG- 602	1.96	0	Metal Acceptor	false
O3G	MG	MG- 603	2.07	0	Metal Acceptor	false
O2B	MG	MG- 603	2.14	0	Metal Acceptor	false
O1A	MG	MG- 603	2	0	Metal Acceptor	false