scPDB - 3sqz entry

Protein Data Bank Entry:

PDB ID : 3sqz

Resolution :1.200 Å

Experimental Method : X-ray

Deposition Date : 2011-07-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Putative hydroxymethylglutaryl-CoA synthase
ID:	Q8DUI5_STRMU
AC:	Q8DUI5
Organism:	Streptococcus mutans serotype c
Reign:	Bacteria
TaxID:	210007
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	14.802
Number of residues:	38
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.310	354.375

% Hydrophobic	% Polar
54.29	45.71
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	47.39 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
-16.0184	-12.8585	-20.2902

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	CG	LYS- 32	4.47	0	Hydrophobic	false
O5A	NZ	LYS- 32	2.73	153.12	H-Bond (Protein Donor)	false
O5A	NZ	LYS- 32	2.73	0	Ionic (Protein Cationic)	false
CCP	CD2	LEU- 37	4.31	0	Hydrophobic	false
CEP	CD2	LEU- 37	3.76	0	Hydrophobic	false
C5B	CD2	LEU- 37	4.11	0	Hydrophobic	false
O5P	OH	TYR- 143	2.57	156.53	H-Bond (Protein Donor)	false
CAP	CB	PRO- 148	4.16	0	Hydrophobic	false
CEP	CG2	THR- 152	4.08	0	Hydrophobic	false
N8P	OG1	THR- 152	2.88	135.95	H-Bond (Ligand Donor)	false
C6P	CG2	VAL- 196	4.14	0	Hydrophobic	false
S1P	CB	SER- 201	4.4	0	Hydrophobic	false
S1P	CD2	TYR- 205	4.02	0	Hydrophobic	false
S1P	CG	PRO- 235	4.13	0	Hydrophobic	false
CEP	CZ	PHE- 236	3.53	0	Hydrophobic	false
C6P	CE2	PHE- 236	4.41	0	Hydrophobic	false
O8A	NZ	LYS- 238	2.94	175.8	H-Bond (Protein Donor)	false
O8A	NZ	LYS- 238	2.94	0	Ionic (Protein Cationic)	false
S1P	CD2	LEU- 239	3.58	0	Hydrophobic	false
O7A	NZ	LYS- 242	2.58	158.64	H-Bond (Protein Donor)	false
O7A	NZ	LYS- 242	2.58	0	Ionic (Protein Cationic)	false
O8A	NZ	LYS- 242	3.84	0	Ionic (Protein Cationic)	false
S1P	CE2	TYR- 307	3.94	0	Hydrophobic	false