scPDB - 4h97 entry

Protein Data Bank Entry:

PDB ID : 4h97

Resolution :2.200 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
B	100 %

Ligand binding site composition:

B-Factor:	41.002
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.131	688.500

% Hydrophobic	% Polar
63.73	36.27
According to VolSite

Ligand :

HET Code:	53S
Formula:	C23H24N4O
Molecular weight:	372.463 g/mol
DrugBank ID:	DB07141
Buried Surface Area:	60.1 %
Polar Surface area:	87.05 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-9.49479	43.2096	-19.8084

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
N9	O	ILE- 9	2.93	155.68	H-Bond (Ligand Donor)	false
N7	O	VAL- 10	3.39	121.7	H-Bond (Ligand Donor)	false
C8	CE	MET- 25	4.3	0	Hydrophobic	false
N4	OE2	GLU- 32	3.47	127.53	H-Bond (Ligand Donor)	false
N4	OE1	GLU- 32	2.9	165.89	H-Bond (Ligand Donor)	false
N7	OE2	GLU- 32	2.69	170.05	H-Bond (Ligand Donor)	false
C8	CG1	ILE- 33	4.5	0	Hydrophobic	false
C21	CG2	ILE- 33	3.67	0	Hydrophobic	false
C13	CZ	PHE- 36	4.45	0	Hydrophobic	false
C11	CZ	PHE- 36	4.2	0	Hydrophobic	false
C10	CE1	PHE- 36	3.83	0	Hydrophobic	false
C8	CG	PHE- 36	4.02	0	Hydrophobic	false
C6	CD1	PHE- 36	3.44	0	Hydrophobic	false
C26	CD	LYS- 37	3.8	0	Hydrophobic	false
C13	CG2	THR- 58	3.63	0	Hydrophobic	false
C2	CB	SER- 61	4.33	0	Hydrophobic	false
C17	CG2	ILE- 62	4.43	0	Hydrophobic	false
C13	CD1	ILE- 62	4.16	0	Hydrophobic	false
C15	CG1	ILE- 62	3.96	0	Hydrophobic	false
C26	CE1	PHE- 66	4.28	0	Hydrophobic	false
C23	CB	PHE- 66	3.94	0	Hydrophobic	false
C24	CD2	LEU- 69	4.05	0	Hydrophobic	false
C13	CD1	ILE- 112	3.68	0	Hydrophobic	false
N9	O	ILE- 112	2.84	126.96	H-Bond (Ligand Donor)	false
C12	C5N	NDP- 201	4.42	0	Hydrophobic	false
C10	C4N	NDP- 201	4.09	0	Hydrophobic	false