scPDB - 4ixe entry

Protein Data Bank Entry:

PDB ID : 4ixe

Resolution :1.540 Å

Experimental Method : X-ray

Deposition Date : 2013-01-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Dihydrofolate reductase
ID:	DYR_PNECA
AC:	P16184
Organism:	Pneumocystis carinii
Reign:	Eukaryota
TaxID:	4754
EC Number:	1.5.1.3

Chains:

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

Ligand binding site composition:

B-Factor:	12.202
Number of residues:	27
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.038	654.750

% Hydrophobic	% Polar
58.25	41.75
According to VolSite

Ligand :

HET Code:	IXE
Formula:	C14H11F3N6
Molecular weight:	320.273 g/mol
DrugBank ID:	-
Buried Surface Area:	60.15 %
Polar Surface area:	93.94 Å2

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

Mass center Coordinates

X	Y	Z
13.932	1.21783	10.3684

Binding mode :

What is Poseview ?

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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
N6	O	ILE- 10	2.87	172.41	H-Bond (Ligand Donor)	false
N4	O	VAL- 11	3.42	128.9	H-Bond (Ligand Donor)	false
C2	CD1	LEU- 25	4.29	0	Hydrophobic	false
N4	OE2	GLU- 32	2.81	173.97	H-Bond (Ligand Donor)	false
N4	OE1	GLU- 32	3.41	129.81	H-Bond (Ligand Donor)	false
N3	OE1	GLU- 32	2.7	160.11	H-Bond (Ligand Donor)	false
F3	CE2	PHE- 36	3.93	0	Hydrophobic	false
C4	CD1	PHE- 36	3.48	0	Hydrophobic	false
DuAr	DuAr	PHE- 36	3.96	0	Aromatic Face/Face	false
C1	CG2	THR- 61	3.62	0	Hydrophobic	false
F1	CG2	ILE- 65	3.73	0	Hydrophobic	false
C11	CG1	ILE- 65	3.92	0	Hydrophobic	false
F2	CG2	ILE- 65	3.92	0	Hydrophobic	false
F1	CG	PRO- 66	4.41	0	Hydrophobic	false
F2	CB	PHE- 69	3.66	0	Hydrophobic	false
F3	CD2	LEU- 72	3.68	0	Hydrophobic	false
N6	O	ILE- 123	2.88	146.08	H-Bond (Ligand Donor)	false
C1	C5N	NDP- 302	3.84	0	Hydrophobic	false