scPDB - 4h96 entry

Protein Data Bank Entry:

PDB ID : 4h96

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2012-09-24

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_CANAX
AC:	P22906
Organism:	Candida albicans
Reign:	Eukaryota
TaxID:	5476
EC Number:	1.5.1.3

Chains:

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

Ligand binding site composition:

B-Factor:	46.563
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)
1.596	725.625

% Hydrophobic	% Polar
67.91	32.09
According to VolSite

Ligand :

HET Code:	14Q
Formula:	C23H22N4O3
Molecular weight:	402.446 g/mol
DrugBank ID:	-
Buried Surface Area:	50.77 %
Polar Surface area:	105.51 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-10.4617	15.1151	2.7538

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
NAI	O	ILE- 9	3.29	155.5	H-Bond (Ligand Donor)	false
CAH	CE	MET- 25	3.84	0	Hydrophobic	false
CAJ	CE	MET- 25	4.35	0	Hydrophobic	false
N3	OE1	GLU- 32	2.79	165.8	H-Bond (Ligand Donor)	false
NAG	OE2	GLU- 32	2.76	164.89	H-Bond (Ligand Donor)	false
NAG	OE1	GLU- 32	3.39	132.73	H-Bond (Ligand Donor)	false
CAY	CG1	ILE- 33	3.84	0	Hydrophobic	false
CBC	CG2	ILE- 33	4.45	0	Hydrophobic	false
CAT	CD1	ILE- 33	4.39	0	Hydrophobic	false
CAU	CG2	ILE- 33	3.71	0	Hydrophobic	false
CAY	CG	PHE- 36	3.67	0	Hydrophobic	false
CAJ	CE1	PHE- 36	4.06	0	Hydrophobic	false
CAL	CG2	THR- 58	3.86	0	Hydrophobic	false
CAL	CD1	ILE- 62	4.24	0	Hydrophobic	false
CAN	CG1	ILE- 62	3.71	0	Hydrophobic	false
NAI	O	ILE- 112	2.88	136.25	H-Bond (Ligand Donor)	false
CAL	C5N	NDP- 201	4.11	0	Hydrophobic	false
CAJ	C4N	NDP- 201	3.47	0	Hydrophobic	false