scPDB - 3pnb entry

Protein Data Bank Entry:

PDB ID : 3pnb

Resolution :2.110 Å

Experimental Method : X-ray

Deposition Date : 2010-11-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Phosphopantetheine adenylyltransferase
ID:	COAD_MYCTU
AC:	P9WPA5
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	18.768
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.362	280.125

% Hydrophobic	% Polar
46.99	53.01
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	33.68 %
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
48.0735	-38.3208	32.8527

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
CEP	CB	PRO- 7	4.29	0	Hydrophobic	false
O4A	N	SER- 9	2.86	162.42	H-Bond (Protein Donor)	false
O4A	OG	SER- 9	3.14	174.43	H-Bond (Protein Donor)	false
O5A	OG	SER- 9	3.25	126.75	H-Bond (Protein Donor)	false
CDP	CB	LEU- 36	4.11	0	Hydrophobic	false
O5P	N	VAL- 73	2.76	172.78	H-Bond (Protein Donor)	false
N6A	OD2	ASP- 94	3.28	155.06	H-Bond (Ligand Donor)	false
DuAr	DuAr	TYR- 97	3.86	0	Aromatic Face/Face	false
CAP	SD	MET- 101	4.39	0	Hydrophobic	false
S1P	CG	MET- 101	3.88	0	Hydrophobic	false
S1P	CG	MET- 104	3.84	0	Hydrophobic	false
O7A	OG	SER- 128	3.13	122.02	H-Bond (Protein Donor)	false
O9A	OG	SER- 128	2.91	168.77	H-Bond (Protein Donor)	false
O5P	O	HOH- 167	2.71	179.95	H-Bond (Protein Donor)	false