scPDB - 3sma entry

Protein Data Bank Entry:

PDB ID : 3sma

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2011-06-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	FrbF
ID:	Q0ZQ43_9ACTN
AC:	Q0ZQ43
Organism:	Streptomyces rubellomurinus
Reign:	Bacteria
TaxID:	359131
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	98 %
B	2 %

Ligand binding site composition:

B-Factor:	30.774
Number of residues:	41
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.068	607.500

% Hydrophobic	% Polar
38.33	61.67
According to VolSite

Ligand :

HET Code:	ACO
Formula:	C23H34N7O17P3S
Molecular weight:	805.539 g/mol
DrugBank ID:	-
Buried Surface Area:	47.76 %
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
-1.00559	22.5897	47.2601

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
N3A	NH1	ARG- 19	3.07	148.98	H-Bond (Protein Donor)	false
O5P	ND1	HIS- 45	2.94	166.03	H-Bond (Protein Donor)	false
N8P	O	ALA- 46	2.85	145.6	H-Bond (Ligand Donor)	false
O4A	OG	SER- 47	2.71	158.34	H-Bond (Protein Donor)	false
CAP	CB	SER- 47	4.12	0	Hydrophobic	false
C5B	CB	LEU- 48	4.3	0	Hydrophobic	false
O1A	N	LEU- 48	2.78	171.86	H-Bond (Protein Donor)	false
C1B	CB	SER- 49	4.07	0	Hydrophobic	false
C4B	CB	SER- 49	4.02	0	Hydrophobic	false
O4A	N	SER- 49	3.14	144.98	H-Bond (Protein Donor)	false
O4A	OG	SER- 49	2.7	160.25	H-Bond (Protein Donor)	false
N1A	N	VAL- 54	3.01	163.7	H-Bond (Protein Donor)	false
N6A	O	VAL- 54	2.83	158.18	H-Bond (Ligand Donor)	false
S1P	CE2	PHE- 80	3.66	0	Hydrophobic	false
C2P	CE	MET- 120	3.8	0	Hydrophobic	false
C5B	CB	ALA- 122	4.2	0	Hydrophobic	false
O2A	N	ALA- 122	2.99	147.67	H-Bond (Protein Donor)	false
CAP	CB	CYS- 184	4.3	0	Hydrophobic	false
O9P	OG	SER- 188	2.74	171.24	H-Bond (Protein Donor)	false
C6P	CB	SER- 188	4.49	0	Hydrophobic	false
S1P	CB	THR- 190	4.25	0	Hydrophobic	false
CH3	CG	GLU- 231	4.46	0	Hydrophobic	false