scPDB - 3p5p entry

Protein Data Bank Entry:

PDB ID : 3p5p

Resolution :1.820 Å

Experimental Method : X-ray

Deposition Date : 2010-10-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Taxadiene synthase
ID:	TASY_TAXBR
AC:	Q41594
Organism:	Taxus brevifolia
Reign:	Eukaryota
TaxID:	46220
EC Number:	4.2.3.17

Chains:

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

Ligand binding site composition:

B-Factor:	22.681
Number of residues:	39
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	3
Water Molecules:	0
Cofactors:
Metals:	MG MG

Cavity properties

Ligandability	Volume (Å3)
0.649	1083.375

% Hydrophobic	% Polar
31.78	68.22
According to VolSite

Ligand :

HET Code:	A3C
Formula:	C19H35NO7P2
Molecular weight:	451.431 g/mol
DrugBank ID:	-
Buried Surface Area:	59.14 %
Polar Surface area:	145.84 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	1
Rings:	2
Aromatic rings:	0
Anionic atoms:	3
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
30.003	-9.62331	-14.849

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
C27	CG1	VAL- 584	4.01	0	Hydrophobic	false
C33	CG1	VAL- 584	3.95	0	Hydrophobic	false
C33	CB	SER- 587	3.7	0	Hydrophobic	false
C32	CZ	PHE- 602	3.81	0	Hydrophobic	false
C28	CB	GLN- 609	3.85	0	Hydrophobic	false
C28	CG2	VAL- 610	4	0	Hydrophobic	false
C32	SG	CYS- 719	3.87	0	Hydrophobic	false
C24	CH2	TRP- 753	3.82	0	Hydrophobic	false
C32	CH2	TRP- 753	3.97	0	Hydrophobic	false
C34	CZ3	TRP- 753	3.74	0	Hydrophobic	false
O06	NH1	ARG- 754	3.04	161.9	H-Bond (Protein Donor)	false
O08	ND2	ASN- 757	3.2	152.38	H-Bond (Protein Donor)	false
O09	ND2	ASN- 757	3.24	145.25	H-Bond (Protein Donor)	false
C24	SG	CYS- 830	4.03	0	Hydrophobic	false
C23	CG2	VAL- 831	3.81	0	Hydrophobic	false
C23	CE1	TYR- 835	4.39	0	Hydrophobic	false
O06	MG	MG- 901	2.19	0	Metal Acceptor	false
O09	MG	MG- 901	2.09	0	Metal Acceptor	false
O07	MG	MG- 902	2.56	0	Metal Acceptor	false