scPDB - 1dia entry

Protein Data Bank Entry:

PDB ID : 1dia

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 1999-11-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	C-1-tetrahydrofolate synthase, cytoplasmic
ID:	C1TC_HUMAN
AC:	P11586
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.5.1.5

Chains:

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

Ligand binding site composition:

B-Factor:	26.949
Number of residues:	27
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.990	911.250

% Hydrophobic	% Polar
51.48	48.52
According to VolSite

Ligand :

HET Code:	L24
Formula:	C21H23N5O6
Molecular weight:	441.437 g/mol
DrugBank ID:	DB04322
Buried Surface Area:	40.62 %
Polar Surface area:	193.42 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
0.977469	59.0172	20.013

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
C8	CB	TYR- 52	3.97	0	Hydrophobic	false
C11	CG	TYR- 52	3.69	0	Hydrophobic	false
C10	CD1	TYR- 52	3.42	0	Hydrophobic	false
C3B	CG1	VAL- 55	3.31	0	Hydrophobic	false
CB	CB	PRO- 272	4.39	0	Hydrophobic	false
O	N	GLY- 273	2.93	163.62	H-Bond (Protein Donor)	false
C12	CG2	THR- 279	4.21	0	Hydrophobic	false
C1B	CG2	VAL- 280	3.96	0	Hydrophobic	false
C2B	CG2	VAL- 280	3.54	0	Hydrophobic	false
C10	C4N	NAP- 2001	4	0	Hydrophobic	false