scPDB - 3rba entry

Protein Data Bank Entry:

PDB ID : 3rba

Resolution :1.590 Å

Experimental Method : X-ray

Deposition Date : 2011-03-29

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
A	100 %

Ligand binding site composition:

B-Factor:	26.478
Number of residues:	46
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.316	486.000

% Hydrophobic	% Polar
36.81	63.19
According to VolSite

Ligand :

HET Code:	COD
Formula:	C21H33N7O13P2S
Molecular weight:	685.538 g/mol
DrugBank ID:	DB03170
Buried Surface Area:	50.83 %
Polar Surface area:	364.11 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	7
Rings:	3
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	16

Mass center Coordinates

X	Y	Z
-5.55041	43.9287	6.35714

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
C31	CB	PRO- 7	4.14	0	Hydrophobic	false
O22	N	SER- 9	3.13	132.49	H-Bond (Protein Donor)	false
O22	OG	SER- 9	3.34	165.96	H-Bond (Protein Donor)	false
C18	CE2	PHE- 10	4.37	0	Hydrophobic	false
O22	N	PHE- 10	3.19	163.11	H-Bond (Protein Donor)	false
O19	NE2	HIS- 17	3.37	143.33	H-Bond (Protein Donor)	false
C30	CB	LEU- 36	3.76	0	Hydrophobic	false
C31	CG2	VAL- 73	4.42	0	Hydrophobic	false
C38	CG2	VAL- 73	4.45	0	Hydrophobic	false
O40	N	VAL- 73	2.99	176.3	H-Bond (Protein Donor)	false
O15	O	GLY- 88	3.34	161.1	H-Bond (Ligand Donor)	false
C43	SD	MET- 101	4.21	0	Hydrophobic	false
S44	CB	MET- 101	4.08	0	Hydrophobic	false
S44	CG	MET- 104	4.02	0	Hydrophobic	false
N1	OG1	THR- 118	2.93	154.68	H-Bond (Protein Donor)	false
N7	O	TYR- 122	2.79	123.29	H-Bond (Ligand Donor)	false
N7	O	VAL- 125	3.2	152.01	H-Bond (Ligand Donor)	false
O40	O	HOH- 161	2.88	179.95	H-Bond (Protein Donor)	false
O22	O	HOH- 198	3.28	162.67	H-Bond (Protein Donor)	false