scPDB - 1kms entry

Protein Data Bank Entry:

PDB ID : 1kms

Resolution :1.090 Å

Experimental Method : X-ray

Deposition Date : 2001-12-17

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:	14.995
Number of residues:	27
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.056	614.250

% Hydrophobic	% Polar
61.54	38.46
According to VolSite

Ligand :

HET Code:	LIH
Formula:	C18H17N7
Molecular weight:	331.374 g/mol
DrugBank ID:	DB03351
Buried Surface Area:	64.08 %
Polar Surface area:	115.63 Å2

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

Mass center Coordinates

X	Y	Z
11.6402	23.6235	34.1784

Binding mode :

What is Poseview ?

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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
N4	O	ILE- 7	2.89	162.1	H-Bond (Ligand Donor)	false
C4'	CD1	LEU- 22	3.98	0	Hydrophobic	false
N1	OE2	GLU- 30	2.76	169.94	H-Bond (Ligand Donor)	false
N2	OE1	GLU- 30	2.78	174.23	H-Bond (Ligand Donor)	false
N2	OE2	GLU- 30	3.49	131.47	H-Bond (Ligand Donor)	false
C5A	CZ	PHE- 34	3.81	0	Hydrophobic	false
C5A	CG2	THR- 56	4.3	0	Hydrophobic	false
C9	CG1	ILE- 60	4.23	0	Hydrophobic	false
C6'	CG1	ILE- 60	4.03	0	Hydrophobic	false
C7'	CG2	ILE- 60	4.25	0	Hydrophobic	false
C3'	CG	PRO- 61	4.14	0	Hydrophobic	false
C5A	CB	VAL- 115	4.11	0	Hydrophobic	false
N4	O	VAL- 115	2.96	139.04	H-Bond (Ligand Donor)	false
C5A	C4N	NDP- 202	3.71	0	Hydrophobic	false
N8	O	HOH- 302	2.99	179.98	H-Bond (Protein Donor)	false