scPDB - 1txt entry

Protein Data Bank Entry:

PDB ID : 1txt

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2004-07-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	HMG-CoA synthase
ID:	Q9FD87_STAAU
AC:	Q9FD87
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:	24.022
Number of residues:	41
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.207	462.375

% Hydrophobic	% Polar
54.01	45.99
According to VolSite

Ligand :

HET Code:	CAA
Formula:	C25H36N7O18P3S
Molecular weight:	847.576 g/mol
DrugBank ID:	DB03059
Buried Surface Area:	52.18 %
Polar Surface area:	446.75 Å2

Number of
H-Bond Acceptors:	23
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	22

Mass center Coordinates

X	Y	Z
-11.7273	-18.7983	49.6231

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
N6A	OD2	ASP- 29	2.77	154.72	H-Bond (Ligand Donor)	false
C1B	CG	LYS- 32	4.33	0	Hydrophobic	false
O2A	NZ	LYS- 32	3.25	120.99	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 32	3.25	0	Ionic (Protein Cationic)	false
O5A	NZ	LYS- 32	3.7	0	Ionic (Protein Cationic)	false
C5B	CG1	ILE- 37	3.96	0	Hydrophobic	false
CCP	CD1	ILE- 37	3.94	0	Hydrophobic	false
CEP	CG1	ILE- 37	4.34	0	Hydrophobic	false
C6P	CZ	TYR- 143	3.7	0	Hydrophobic	false
C4	CZ	TYR- 143	4.07	0	Hydrophobic	false
OAP	O	GLY- 148	2.7	159.77	H-Bond (Ligand Donor)	false
CEP	CG2	THR- 152	3.74	0	Hydrophobic	false
C2	CD1	PHE- 185	4.5	0	Hydrophobic	false
C4	CD1	PHE- 185	3.39	0	Hydrophobic	false
C6P	CG1	VAL- 196	4.27	0	Hydrophobic	false
N4P	OG	SER- 201	2.95	128.56	H-Bond (Ligand Donor)	false
S1P	CB	SER- 201	3.64	0	Hydrophobic	false
CDP	CD	LYS- 202	4.4	0	Hydrophobic	false
C2P	CD1	TYR- 205	4.44	0	Hydrophobic	false
S1P	CB	TYR- 205	4.05	0	Hydrophobic	false
O3	NE2	HIS- 233	3.4	175.37	H-Bond (Protein Donor)	false
C2P	CG	PRO- 235	3.58	0	Hydrophobic	false
CEP	CE2	PHE- 236	3.43	0	Hydrophobic	false
C2P	CE2	PHE- 236	4.35	0	Hydrophobic	false
O9A	NZ	LYS- 238	3.29	168.38	H-Bond (Protein Donor)	false
O9A	NZ	LYS- 238	3.29	0	Ionic (Protein Cationic)	false
C2P	SD	MET- 239	3.96	0	Hydrophobic	false
O9A	NZ	LYS- 242	3.58	0	Ionic (Protein Cationic)	false
C4	CE2	TYR- 277	3.93	0	Hydrophobic	false
S1P	CE2	TYR- 305	4.14	0	Hydrophobic	false
C2	CB	SER- 307	4.41	0	Hydrophobic	false