scPDB - 4dsh entry

Protein Data Bank Entry:

PDB ID : 4dsh

Resolution :2.250 Å

Experimental Method : X-ray

Deposition Date : 2012-02-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	Q4E1W2_TRYCC
AC:	Q4E1W2
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:	26.200
Number of residues:	68
Including
Standard Amino Acids:	61
Non Standard Amino Acids:	1
Water Molecules:	6
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.909	911.250

% Hydrophobic	% Polar
40.37	59.63
According to VolSite

Ligand :

HET Code:	FDA
Formula:	C27H33N9O15P2
Molecular weight:	785.550 g/mol
DrugBank ID:	-
Buried Surface Area:	73.12 %
Polar Surface area:	381.04 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	9
Rings:	6
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
77.7769	-44.4063	-66.752

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
C4'	CG	PRO- 16	3.87	0	Hydrophobic	false
O1P	N	THR- 17	2.85	155.71	H-Bond (Protein Donor)	false
O2P	OG1	THR- 17	2.87	162.04	H-Bond (Protein Donor)	false
O3B	OE1	GLU- 37	2.61	158.73	H-Bond (Ligand Donor)	false
O2B	OE2	GLU- 37	2.69	153.35	H-Bond (Ligand Donor)	false
O1A	N	LEU- 45	2.65	157.36	H-Bond (Protein Donor)	false
C8M	CD1	LEU- 45	4.26	0	Hydrophobic	false
O4'	OG	SER- 46	2.89	147.03	H-Bond (Protein Donor)	false
O2'	NE2	HIS- 62	2.91	153.95	H-Bond (Protein Donor)	false
DuAr	DuAr	HIS- 62	3.93	0	Aromatic Face/Face	false
N3	O	VAL- 63	2.71	141.8	H-Bond (Ligand Donor)	false
O4	N	VAL- 63	2.89	167.12	H-Bond (Protein Donor)	false
N6A	O	ALA- 236	2.89	156.88	H-Bond (Ligand Donor)	false
N1A	N	ALA- 236	2.88	160.77	H-Bond (Protein Donor)	false
C7M	CG2	THR- 295	3.98	0	Hydrophobic	false
C7M	CE2	TYR- 395	4.06	0	Hydrophobic	false
C1'	CD	ARG- 423	4.29	0	Hydrophobic	false
C3'	CD	ARG- 423	3.9	0	Hydrophobic	false
C5'	CB	ARG- 423	3.73	0	Hydrophobic	false
O2P	N	ARG- 423	2.9	159.51	H-Bond (Protein Donor)	false
O3'	O	GLY- 432	2.52	164.29	H-Bond (Ligand Donor)	false
N1	N	GLN- 434	3.27	132.3	H-Bond (Protein Donor)	false
O2	NE2	GLN- 434	3.35	130.28	H-Bond (Protein Donor)	false
O2	N	GLN- 434	2.66	159.63	H-Bond (Protein Donor)	false
C2'	CG	GLN- 434	4.03	0	Hydrophobic	false
O3'	OG	SER- 437	3.19	151.48	H-Bond (Protein Donor)	false
C5'	CB	SER- 437	4.02	0	Hydrophobic	false
O1P	O	HOH- 605	2.55	179.97	H-Bond (Protein Donor)	false
O2P	O	HOH- 628	2.88	179.99	H-Bond (Protein Donor)	false