scPDB - 2zcq entry

Protein Data Bank Entry:

PDB ID : 2zcq

Resolution :2.380 Å

Experimental Method : X-ray

Deposition Date : 2007-11-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Dehydrosqualene synthase
ID:	CRTM_STAAU
AC:	A9JQL9
Organism:	Staphylococcus aureus
Reign:	Bacteria
TaxID:	1280
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	56.460
Number of residues:	36
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:
Metals:	MG MG

Cavity properties

Ligandability	Volume (Å3)
0.390	985.500

% Hydrophobic	% Polar
40.75	59.25
According to VolSite

Ligand :

HET Code:	B65
Formula:	C16H16O7PS
Molecular weight:	383.333 g/mol
DrugBank ID:	DB07420
Buried Surface Area:	59.74 %
Polar Surface area:	147.81 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	0
Rings:	2
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
18.0845	52.2751	37.8265

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
CAG	CE	MET- 15	4.41	0	Hydrophobic	false
CAH	CB	PHE- 22	4.35	0	Hydrophobic	false
CAI	CD2	TYR- 41	3.31	0	Hydrophobic	false
CAN	CE2	TYR- 41	3.44	0	Hydrophobic	false
CAI	CB	TYR- 41	3.64	0	Hydrophobic	false
CAV	CB	CYS- 44	4.02	0	Hydrophobic	false
CAJ	CD	ARG- 45	4.34	0	Hydrophobic	false
OAE	CZ	ARG- 45	3.92	0	Ionic (Protein Cationic)	false
OAE	NH1	ARG- 45	3.05	173.84	H-Bond (Protein Donor)	false
OAD	NH2	ARG- 45	3.29	171.33	H-Bond (Protein Donor)	false
CAQ	CB	ASP- 48	3.89	0	Hydrophobic	false
CAP	CG1	VAL- 133	3.3	0	Hydrophobic	false
CAU	CG1	VAL- 137	3.46	0	Hydrophobic	false
CAM	CG1	VAL- 137	3.46	0	Hydrophobic	false
CAO	CG2	VAL- 137	4.11	0	Hydrophobic	false
CAI	CD1	LEU- 141	4.12	0	Hydrophobic	false
OAA	NE2	GLN- 165	2.8	145.05	H-Bond (Protein Donor)	false
OAF	ND2	ASN- 168	3.25	141.93	H-Bond (Protein Donor)	false
OAD	ND2	ASN- 168	3.26	145.47	H-Bond (Protein Donor)	false
OAC	MG	MG- 452	2.25	0	Metal Acceptor	false
OAE	MG	MG- 452	2.51	0	Metal Acceptor	false
OAB	MG	MG- 453	2.17	0	Metal Acceptor	false
OAF	MG	MG- 453	2.14	0	Metal Acceptor	false