scPDB - 4ixg entry

Protein Data Bank Entry:

PDB ID : 4ixg

Resolution :1.700 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
X	100 %

Ligand binding site composition:

B-Factor:	24.786
Number of residues:	26
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.468	448.875

% Hydrophobic	% Polar
66.17	33.83
According to VolSite

Ligand :

HET Code:	IXG
Formula:	C14H14N6
Molecular weight:	266.301 g/mol
DrugBank ID:	-
Buried Surface Area:	65.89 %
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
13.2161	0.48815	11.9533

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
NAE	O	ILE- 10	2.92	157.03	H-Bond (Ligand Donor)	false
CAS	CD1	LEU- 25	4.03	0	Hydrophobic	false
CAI	CD1	LEU- 25	4.17	0	Hydrophobic	false
NAD	OE2	GLU- 32	2.76	176.2	H-Bond (Ligand Donor)	false
N3	OE1	GLU- 32	2.78	172.83	H-Bond (Ligand Donor)	false
CAH	CD1	ILE- 33	4.38	0	Hydrophobic	false
C5	CD1	PHE- 36	3.42	0	Hydrophobic	false
CAC	CG2	THR- 61	3.94	0	Hydrophobic	false
CAC	CG1	ILE- 65	4.44	0	Hydrophobic	false
CAQ	CG2	ILE- 65	3.91	0	Hydrophobic	false
CAI	CG1	ILE- 65	4.02	0	Hydrophobic	false
CAR	CG1	ILE- 65	4.21	0	Hydrophobic	false
CAF	CD2	LEU- 72	3.94	0	Hydrophobic	false
NAE	O	ILE- 123	2.69	122.12	H-Bond (Ligand Donor)	false
CAC	C5N	NDP- 301	3.74	0	Hydrophobic	false
NAL	O	HOH- 434	3.09	145.05	H-Bond (Protein Donor)	false