scPDB - 2fa3 entry

Protein Data Bank Entry:

PDB ID : 2fa3

Resolution :2.520 Å

Experimental Method : X-ray

Deposition Date : 2005-12-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Hydroxymethylglutaryl-CoA synthase
ID:	Q9M6U3_BRAJU
AC:	Q9M6U3
Organism:	Brassica juncea
Reign:	Eukaryota
TaxID:	3707
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	33.200
Number of residues:	41
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.211	337.500

% Hydrophobic	% Polar
56.00	44.00
According to VolSite

Ligand :

HET Code:	ACO
Formula:	C23H34N7O17P3S
Molecular weight:	805.539 g/mol
DrugBank ID:	-
Buried Surface Area:	49.13 %
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
37.3971	1.75463	12.6222

Binding mode :

What is Poseview ?

2D View
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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	OG	SER- 31	3.13	158.17	H-Bond (Ligand Donor)	false
N6A	O	LYS- 32	3.24	139.67	H-Bond (Ligand Donor)	false
O3A	NZ	LYS- 34	3.47	137.13	H-Bond (Protein Donor)	false
O4A	NZ	LYS- 34	3.71	0	Ionic (Protein Cationic)	false
C5B	CD2	LEU- 39	4.47	0	Hydrophobic	false
CCP	CD2	LEU- 39	4.29	0	Hydrophobic	false
CDP	CD2	LEU- 39	4.43	0	Hydrophobic	false
CH3	CE	SCY- 117	4.23	0	Hydrophobic	false
O5P	OH	TYR- 151	2.74	122.01	H-Bond (Protein Donor)	false
OAP	O	PRO- 155	3.33	168.19	H-Bond (Ligand Donor)	false
CAP	CB	ALA- 156	4.39	0	Hydrophobic	false
S1P	CD2	TYR- 213	4.26	0	Hydrophobic	false
O	NE2	HIS- 247	2.76	129.74	H-Bond (Protein Donor)	false
CH3	CB	PRO- 249	3.46	0	Hydrophobic	false
C2P	CG	PRO- 249	4.1	0	Hydrophobic	false
CDP	CZ	TYR- 250	3.61	0	Hydrophobic	false
C6P	CE1	TYR- 250	4.04	0	Hydrophobic	false
C2P	CE1	TYR- 250	3.95	0	Hydrophobic	false
C2P	CD2	LEU- 253	3.91	0	Hydrophobic	false
O7A	NZ	LYS- 256	2.65	143.3	H-Bond (Protein Donor)	false
O7A	NZ	LYS- 256	2.65	0	Ionic (Protein Cationic)	false
O9A	NH1	ARG- 296	3.24	144.17	H-Bond (Protein Donor)	false
O9A	NH2	ARG- 296	3.22	144.94	H-Bond (Protein Donor)	false
O9A	CZ	ARG- 296	3.68	0	Ionic (Protein Cationic)	false