scPDB - 1til entry

Protein Data Bank Entry:

PDB ID : 1til

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2004-06-02

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
E	90 %
F	10 %

Ligand binding site composition:

B-Factor:	42.148
Number of residues:	55
Including
Standard Amino Acids:	50
Non Standard Amino Acids:	1
Water Molecules:	4
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.880	442.125

% Hydrophobic	% Polar
53.44	46.56
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	78.73 %
Polar Surface area:	319.88 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
32.2868	2.54245	87.3621

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
O1A	ND2	ASN- 50	3.12	126.76	H-Bond (Protein Donor)	false
O1B	NE2	HIS- 54	2.5	154.36	H-Bond (Protein Donor)	false
C2'	CB	HIS- 54	4.35	0	Hydrophobic	false
N6	OD2	ASP- 81	3.02	137	H-Bond (Ligand Donor)	false
C1'	CG1	ILE- 86	4.28	0	Hydrophobic	false
C1'	CB	ALA- 92	4.37	0	Hydrophobic	false
C4'	CB	ALA- 92	3.88	0	Hydrophobic	false
C4'	CD2	PHE- 97	4.12	0	Hydrophobic	false
O2B	OG1	THR- 98	2.92	139.7	H-Bond (Protein Donor)	false
O3'	N	THR- 99	3.32	144.64	H-Bond (Protein Donor)	false
O2G	CZ	ARG- 105	3.99	0	Ionic (Protein Cationic)	false
O3G	CZ	ARG- 105	3.39	0	Ionic (Protein Cationic)	false
O1G	OG	SER- 106	2.97	125.86	H-Bond (Protein Donor)	false
O3G	N	GLY- 107	3.35	171.05	H-Bond (Protein Donor)	false
O1G	N	MET- 108	2.6	135.82	H-Bond (Protein Donor)	false
O1G	N	GLY- 109	2.77	128.32	H-Bond (Protein Donor)	false
O3B	N	GLY- 109	3.47	157.58	H-Bond (Protein Donor)	false
O1A	N	PHE- 110	3.25	127.16	H-Bond (Protein Donor)	false
O2A	N	PHE- 110	3.14	153.25	H-Bond (Protein Donor)	false
C5'	CE1	PHE- 110	3.39	0	Hydrophobic	false
O2G	MG	MG- 302	2.44	0	Metal Acceptor	false
O1A	MG	MG- 302	2.79	0	Metal Acceptor	false
O2G	O	HOH- 307	3.32	148.58	H-Bond (Protein Donor)	false