scPDB - 1cgk entry

Protein Data Bank Entry:

PDB ID : 1cgk

Resolution :1.840 Å

Experimental Method : X-ray

Deposition Date : 1999-03-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Chalcone synthase 2
ID:	CHS2_MEDSA
AC:	P30074
Organism:	Medicago sativa
Reign:	Eukaryota
TaxID:	3879
EC Number:	2.3.1.74

Chains:

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

Ligand binding site composition:

B-Factor:	16.924
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.547	290.250

% Hydrophobic	% Polar
70.93	29.07
According to VolSite

Ligand :

HET Code:	NAR
Formula:	C15H11O5
Molecular weight:	271.245 g/mol
DrugBank ID:	DB03467
Buried Surface Area:	83.29 %
Polar Surface area:	89.82 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
20.417	49.5175	54.7488

Binding mode :

What is Poseview ?

2D View
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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
C9	CG2	THR- 132	3.77	0	Hydrophobic	false
C6	CG2	THR- 132	3.9	0	Hydrophobic	false
C14	CB	SER- 133	4.42	0	Hydrophobic	false
C1	SG	CYS- 164	3.27	0	Hydrophobic	false
C13	CB	GLU- 192	3.49	0	Hydrophobic	false
C12	CG2	THR- 194	3.51	0	Hydrophobic	false
C13	CG2	THR- 194	3.93	0	Hydrophobic	false
C8	CB	THR- 197	3.71	0	Hydrophobic	false
O2	OG1	THR- 197	3.14	164.69	H-Bond (Protein Donor)	false
C8	CE2	PHE- 215	4.14	0	Hydrophobic	false
C11	CB	PHE- 215	3.83	0	Hydrophobic	false
O3	O	GLY- 216	2.61	146.11	H-Bond (Ligand Donor)	false
C3	CG2	ILE- 254	4.01	0	Hydrophobic	false
C5	CD2	LEU- 263	4.1	0	Hydrophobic	false
C8	CD2	LEU- 263	3.77	0	Hydrophobic	false
C4	CB	PHE- 265	4.48	0	Hydrophobic	false
C11	CB	SER- 338	3.55	0	Hydrophobic	false
C2	CG	PRO- 375	4.05	0	Hydrophobic	false