scPDB - 3ivg entry

Protein Data Bank Entry:

PDB ID : 3ivg

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2009-09-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Pantothenate synthetase
ID:	PANC_MYCTU
AC:	P9WIL5
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	6.3.2.1

Chains:

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

Ligand binding site composition:

B-Factor:	27.869
Number of residues:	42
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.281	799.875

% Hydrophobic	% Polar
35.86	64.14
According to VolSite

Ligand :

HET Code:	FG5
Formula:	C20H17N2O6S
Molecular weight:	413.424 g/mol
DrugBank ID:	-
Buried Surface Area:	70.28 %
Polar Surface area:	121.98 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	4
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
0.779034	-10.4146	35.7523

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
CAI	CB	PRO- 38	3.89	0	Hydrophobic	false
OAD	N	MET- 40	3.29	151.14	H-Bond (Protein Donor)	false
CAX	CG	MET- 40	3.96	0	Hydrophobic	false
OXT	NE2	HIS- 44	3.07	174.35	H-Bond (Protein Donor)	false
OAD	NE2	HIS- 47	2.91	167.72	H-Bond (Protein Donor)	false
CAA	CB	ALA- 49	4.05	0	Hydrophobic	false
CAA	CD2	LEU- 50	4.1	0	Hydrophobic	false
CAJ	CG1	VAL- 139	3.91	0	Hydrophobic	false
CAG	CG1	VAL- 142	3.61	0	Hydrophobic	false
CAG	CG2	VAL- 143	3.88	0	Hydrophobic	false
CAF	CD1	LEU- 146	4.48	0	Hydrophobic	false
CA	CG	LYS- 160	3.36	0	Hydrophobic	false
CBA	CB	LYS- 160	3.73	0	Hydrophobic	false
CAK	CB	LYS- 160	3.48	0	Hydrophobic	false
CAA	CG1	VAL- 184	4.03	0	Hydrophobic	false
CAH	CG2	THR- 186	4.38	0	Hydrophobic	false
CAA	CG2	VAL- 187	3.6	0	Hydrophobic	false
CAU	CG2	VAL- 187	4.43	0	Hydrophobic	false
OAR	N	VAL- 187	3.12	164.33	H-Bond (Protein Donor)	false
CAH	CB	MET- 195	4.3	0	Hydrophobic	false
O	OG	SER- 196	3.32	143.09	H-Bond (Protein Donor)	false
CA	CB	SER- 196	4.45	0	Hydrophobic	false
OAR	O	HOH- 387	2.78	120.69	H-Bond (Protein Donor)	false