scPDB - 1chw entry

Protein Data Bank Entry:

PDB ID : 1chw

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 1999-03-30

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
B	100 %

Ligand binding site composition:

B-Factor:	26.936
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.872	526.500

% Hydrophobic	% Polar
71.15	28.85
According to VolSite

Ligand :

HET Code:	HXC
Formula:	C27H42N7O17P3S
Molecular weight:	861.645 g/mol
DrugBank ID:	DB02563
Buried Surface Area:	48.96 %
Polar Surface area:	429.68 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	24

Mass center Coordinates

X	Y	Z
-6.27913	50.758	101.989

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
C5'	CG	ARG- 58	4.38	0	Hydrophobic	false
O32	NE	ARG- 58	2.92	147.37	H-Bond (Protein Donor)	false
O32	NH2	ARG- 58	3.15	135.11	H-Bond (Protein Donor)	false
O32	CZ	ARG- 58	3.45	0	Ionic (Protein Cationic)	false
C4'	CG	MET- 59	4.22	0	Hydrophobic	false
C1'	CE	MET- 59	3.87	0	Hydrophobic	false
CPB	CB	LYS- 62	3.69	0	Hydrophobic	false
CP9	CB	LYS- 62	4.48	0	Hydrophobic	false
CP4	CG1	VAL- 210	4.22	0	Hydrophobic	false
CP4	CD1	LEU- 214	4.12	0	Hydrophobic	false
S	CE2	PHE- 215	4.11	0	Hydrophobic	false
CP1	CD2	LEU- 267	4.18	0	Hydrophobic	false
S	CD1	LEU- 267	3.82	0	Hydrophobic	false
NP1	O	GLY- 305	3.15	138.89	H-Bond (Ligand Donor)	false
CP7	CG	PRO- 307	4.46	0	Hydrophobic	false
CP9	CG	PRO- 307	3.35	0	Hydrophobic	false
CP7	CB	ALA- 308	3.88	0	Hydrophobic	false
OP2	N	ALA- 308	3.23	166.86	H-Bond (Protein Donor)	false