scPDB - 1l0o entry

Protein Data Bank Entry:

PDB ID : 1l0o

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2002-02-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Anti-sigma F factor
ID:	SP2AB_GEOSE
AC:	O32727
Organism:	Geobacillus stearothermophilus
Reign:	Bacteria
TaxID:	1422
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	70.145
Number of residues:	43
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
1.110	556.875

% Hydrophobic	% Polar
53.94	46.06
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	72.25 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
45.7239	13.9099	53.1654

Binding mode :

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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
O1B	NE2	HIS- 54	3.49	160.83	H-Bond (Protein Donor)	false
O2B	NE2	HIS- 54	2.75	128.14	H-Bond (Protein Donor)	false
C2'	CB	HIS- 54	4.3	0	Hydrophobic	false
C1'	CG2	ILE- 86	4.04	0	Hydrophobic	false
C4'	CB	ALA- 92	4.15	0	Hydrophobic	false
C1'	CB	ALA- 92	3.93	0	Hydrophobic	false
C4'	CD2	PHE- 97	4.02	0	Hydrophobic	false
O2'	OG1	THR- 99	2.69	157.2	H-Bond (Protein Donor)	false
C2'	CB	THR- 99	4.16	0	Hydrophobic	false
O2A	N	PHE- 110	3.42	150.47	H-Bond (Protein Donor)	false
C5'	CE1	PHE- 110	3.97	0	Hydrophobic	false
N1	O	HOH- 503	2.73	179.94	H-Bond (Protein Donor)	false
O1B	MG	MG- 702	2	0	Metal Acceptor	false
O1A	MG	MG- 702	2.37	0	Metal Acceptor	false