scPDB - 1ohk entry

Protein Data Bank Entry:

PDB ID : 1ohk

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 1997-09-17

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_HUMAN
AC:	P00374
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.5.1.3

Chains:

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

Ligand binding site composition:

B-Factor:	16.815
Number of residues:	37
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.212	597.375

% Hydrophobic	% Polar
64.97	35.03
According to VolSite

Ligand :

HET Code:	COP
Formula:	C27H25N9O6
Molecular weight:	571.544 g/mol
DrugBank ID:	DB06178
Buried Surface Area:	62.81 %
Polar Surface area:	254.08 Å2

Number of
H-Bond Acceptors:	13
H-Bond Donors:	5
Rings:	4
Aromatic rings:	4
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
1.38745	-7.5764	41.5045

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
N1	O	ILE- 7	2.86	151.15	H-Bond (Ligand Donor)	false
C11	CD1	LEU- 22	4.13	0	Hydrophobic	false
C13	CD1	LEU- 22	4.3	0	Hydrophobic	false
C37	CD	ARG- 28	3.47	0	Hydrophobic	false
C38	CB	ARG- 28	3.44	0	Hydrophobic	false
N4	OE2	GLU- 30	2.87	128.73	H-Bond (Ligand Donor)	false
N4	OE1	GLU- 30	3.01	171.05	H-Bond (Ligand Donor)	false
N3	OE2	GLU- 30	2.56	147.47	H-Bond (Ligand Donor)	false
C27	CD1	PHE- 31	4.09	0	Hydrophobic	false
C27	CD1	PHE- 34	4.47	0	Hydrophobic	false
C27	CB	GLN- 35	4.27	0	Hydrophobic	false
C11	CG2	THR- 56	4.15	0	Hydrophobic	false
C18	CB	SER- 59	4.41	0	Hydrophobic	false
C15	CD1	ILE- 60	3.9	0	Hydrophobic	false
C17	CG1	ILE- 60	4.01	0	Hydrophobic	false
O24	CZ	ARG- 70	3.82	0	Ionic (Protein Cationic)	false
O25	CZ	ARG- 70	3.93	0	Ionic (Protein Cationic)	false
O24	NH2	ARG- 70	3.27	141.64	H-Bond (Protein Donor)	false
O25	NH1	ARG- 70	3.16	144.83	H-Bond (Protein Donor)	false
N3	OG1	THR- 136	3.19	124.26	H-Bond (Ligand Donor)	false
C11	C3N	NDP- 187	3.76	0	Hydrophobic	false