scPDB - 1k0a entry

Protein Data Bank Entry:

PDB ID : 1k0a

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2001-09-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Transcriptional regulator URE2
ID:	URE2_YEAST
AC:	P23202
Organism:	Saccharomyces cerevisiae
Reign:	Eukaryota
TaxID:	559292
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	83 %
B	17 %

Ligand binding site composition:

B-Factor:	40.663
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.100	519.750

% Hydrophobic	% Polar
35.06	64.94
According to VolSite

Ligand :

HET Code:	GTX
Formula:	C16H28N3O6S
Molecular weight:	390.475 g/mol
DrugBank ID:	-
Buried Surface Area:	48.39 %
Polar Surface area:	191.4 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	0
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	15

Mass center Coordinates

X	Y	Z
15.7638	11.479	13.1906

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
SG2	CB	ALA- 122	3.58	0	Hydrophobic	false
C6S	CG	PRO- 123	3.62	0	Hydrophobic	false
CG1	CB	ASN- 124	4.28	0	Hydrophobic	false
O31	CZ	ARG- 164	3.01	0	Ionic (Protein Cationic)	false
N2	O	VAL- 165	2.78	160.62	H-Bond (Ligand Donor)	false
O2	N	VAL- 165	3.05	174.54	H-Bond (Protein Donor)	false
CB2	CG2	VAL- 165	4.14	0	Hydrophobic	false
N1	OE2	GLU- 180	2.73	0	Ionic (Ligand Cationic)	false
N1	OE1	GLU- 180	3.21	0	Ionic (Ligand Cationic)	false
N1	OE1	GLU- 180	3.21	136.01	H-Bond (Ligand Donor)	false
O11	N	SER- 181	2.8	171.09	H-Bond (Protein Donor)	false
O12	OG	SER- 181	2.76	165.36	H-Bond (Protein Donor)	false
C6S	CD1	LEU- 231	3.66	0	Hydrophobic	false
C4S	CD1	LEU- 231	3.65	0	Hydrophobic	false
C1S	CH2	TRP- 316	3.73	0	Hydrophobic	false
C3S	CH2	TRP- 316	4.2	0	Hydrophobic	false
C6S	CZ3	TRP- 316	3.73	0	Hydrophobic	false
C6S	CG2	VAL- 319	4.45	0	Hydrophobic	false