scPDB - 2vss entry

Protein Data Bank Entry:

PDB ID : 2vss

Resolution :2.220 Å

Experimental Method : X-ray

Deposition Date : 2008-04-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Hydroxycinnamoyl-CoA hydratase-lyase
ID:	HCHL_PSEFL
AC:	O69762
Organism:	Pseudomonas fluorescens
Reign:	Bacteria
TaxID:	294
EC Number:	4.1.2.41

Chains:

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

Ligand binding site composition:

B-Factor:	38.068
Number of residues:	34
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.463	556.875

% Hydrophobic	% Polar
63.64	36.36
According to VolSite

Ligand :

HET Code:	ACO
Formula:	C23H34N7O17P3S
Molecular weight:	805.539 g/mol
DrugBank ID:	-
Buried Surface Area:	44.3 %
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:	20

Mass center Coordinates

X	Y	Z
-19.2566	-17.8454	-39.9316

Binding mode :

What is Poseview ?

2D View
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
C1B	CD	LYS- 29	3.95	0	Hydrophobic	false
O7A	NZ	LYS- 29	3.08	143.43	H-Bond (Protein Donor)	false
O7A	NZ	LYS- 29	3.08	0	Ionic (Protein Cationic)	false
CCP	CG	ARG- 30	4.29	0	Hydrophobic	false
CEP	CG	ARG- 30	4.46	0	Hydrophobic	false
C5B	CG	ARG- 30	3.94	0	Hydrophobic	false
N6A	O	ALA- 68	3.05	124.22	H-Bond (Ligand Donor)	false
CEP	CB	ALA- 68	3.94	0	Hydrophobic	false
C6P	CB	ALA- 68	4.44	0	Hydrophobic	false
N6A	O	MET- 70	3.11	149.06	H-Bond (Ligand Donor)	false
O	N	MET- 70	2.72	171.1	H-Bond (Protein Donor)	false
CH3	CG	MET- 70	3.8	0	Hydrophobic	false
N1A	N	LEU- 72	3.43	161.03	H-Bond (Protein Donor)	false
CDP	CD2	TRP- 116	3.95	0	Hydrophobic	false
CEP	CD2	TRP- 116	4	0	Hydrophobic	false
CCP	CE2	TRP- 116	3.94	0	Hydrophobic	false
C6P	CG	PHE- 118	4.21	0	Hydrophobic	false
CEP	CE1	PHE- 118	3.67	0	Hydrophobic	false
O	N	GLY- 120	2.95	159.17	H-Bond (Protein Donor)	false
O5P	OG	SER- 142	2.63	166.16	H-Bond (Protein Donor)	false
N4P	OG	SER- 142	2.9	130.94	H-Bond (Ligand Donor)	false
S1P	CG	GLU- 143	3.64	0	Hydrophobic	false
CH3	CG	GLU- 143	3.89	0	Hydrophobic	false
S1P	CD1	ILE- 148	4.49	0	Hydrophobic	false