scPDB - 3fsy entry

Protein Data Bank Entry:

PDB ID : 3fsy

Resolution :1.970 Å

Experimental Method : X-ray

Deposition Date : 2009-01-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferase
ID:	DAPD_MYCTU
AC:	P9WP21
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	33 %
B	33 %
D	33 %

Ligand binding site composition:

B-Factor:	35.879
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.323	695.250

% Hydrophobic	% Polar
41.26	58.74
According to VolSite

Ligand :

HET Code:	SCA
Formula:	C25H35N7O19P3S
Molecular weight:	862.567 g/mol
DrugBank ID:	DB03699
Buried Surface Area:	43.98 %
Polar Surface area:	469.81 Å2

Number of
H-Bond Acceptors:	24
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	5
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	23

Mass center Coordinates

X	Y	Z
81.5716	50.4801	53.8566

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
N6	OE2	GLU- 257	2.83	142.77	H-Bond (Ligand Donor)	false
O2'	O	GLY- 265	2.73	174.76	H-Bond (Ligand Donor)	false
N3	NH2	ARG- 267	2.82	146.06	H-Bond (Protein Donor)	false
O22	NH1	ARG- 267	3.37	166.9	H-Bond (Protein Donor)	false
O7	NH2	ARG- 267	2.69	132.91	H-Bond (Protein Donor)	false
O7	CZ	ARG- 267	3.55	0	Ionic (Protein Cationic)	false
C2'	CD	LYS- 277	4.45	0	Hydrophobic	false
O3'	NZ	LYS- 277	3.08	158.76	H-Bond (Protein Donor)	false
O31	NZ	LYS- 277	2.79	127.08	H-Bond (Protein Donor)	false
O31	NZ	LYS- 277	2.79	0	Ionic (Protein Cationic)	false
O4'	NH2	ARG- 290	3.22	131.88	H-Bond (Protein Donor)	false
O5'	NH2	ARG- 290	3.38	125.15	H-Bond (Protein Donor)	false
O6	NH2	ARG- 290	3.43	132.83	H-Bond (Protein Donor)	false
O7	NH1	ARG- 290	2.94	162.98	H-Bond (Protein Donor)	false
O7	CZ	ARG- 290	3.68	0	Ionic (Protein Cationic)	false
N6	O	ARG- 291	2.63	155.29	H-Bond (Ligand Donor)	false
N1	N	SER- 293	2.63	145.05	H-Bond (Protein Donor)	false