scPDB - 3hbb entry

Protein Data Bank Entry:

PDB ID : 3hbb

Resolution :3.000 Å

Experimental Method : X-ray

Deposition Date : 2009-05-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Bifunctional dihydrofolate reductase-thymidylate synthase
ID:	DRTS_TRYCR
AC:	Q27793
Organism:	Trypanosoma cruzi
Reign:	Eukaryota
TaxID:	5693
EC Number:	1.5.1.3

Chains:

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

Ligand binding site composition:

B-Factor:	43.091
Number of residues:	43
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.361	1198.125

% Hydrophobic	% Polar
48.45	51.55
According to VolSite

Ligand :

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	60.09 %
Polar Surface area:	405.54 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
28.4587	-36.2534	39.176

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
O7N	N	ALA- 28	3.25	128.91	H-Bond (Protein Donor)	false
N7N	O	ALA- 28	2.91	129.84	H-Bond (Ligand Donor)	false
C3N	CB	ILE- 35	4.32	0	Hydrophobic	false
N7N	O	ILE- 35	2.98	149.5	H-Bond (Ligand Donor)	false
O3D	O	ARG- 39	3.25	134.22	H-Bond (Ligand Donor)	false
C4B	CB	ARG- 78	3.58	0	Hydrophobic	false
O5B	N	LYS- 79	3.22	148.25	H-Bond (Protein Donor)	false
C5D	CB	LYS- 79	4.27	0	Hydrophobic	false
C5B	CG	LYS- 79	3.8	0	Hydrophobic	false
O1A	N	THR- 80	3.06	137.33	H-Bond (Protein Donor)	false
C5N	CG2	THR- 80	3.96	0	Hydrophobic	false
O1X	OG	SER- 100	3.46	158.57	H-Bond (Protein Donor)	false
O1X	N	SER- 101	2.51	164.37	H-Bond (Protein Donor)	false
O1X	N	THR- 102	3.22	159.5	H-Bond (Protein Donor)	false
O1X	OG1	THR- 102	3.43	162.07	H-Bond (Protein Donor)	false
O5D	N	GLY- 157	3.16	148.08	H-Bond (Protein Donor)	false
O2N	OG	SER- 158	2.7	152.14	H-Bond (Protein Donor)	false
O2N	N	SER- 158	3.02	155.53	H-Bond (Protein Donor)	false