scPDB - 3sii entry

Protein Data Bank Entry:

PDB ID : 3sii

Resolution :1.480 Å

Experimental Method : X-ray

Deposition Date : 2011-06-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	D1AC29_THECD
AC:	D1AC29
Organism:	Thermomonospora curvata
Reign:	Bacteria
TaxID:	471852
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	15.435
Number of residues:	46
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.860	833.625

% Hydrophobic	% Polar
44.13	55.87
According to VolSite

Ligand :

HET Code:	A1R
Formula:	C15H23N6O12P2
Molecular weight:	541.324 g/mol
DrugBank ID:	-
Buried Surface Area:	73.57 %
Polar Surface area:	303.95 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	6
Rings:	4
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
7.21723	-17.5418	-9.14234

Binding mode :

What is Poseview ?

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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
N1	N	THR- 76	2.98	157.21	H-Bond (Protein Donor)	false
C5'	CD2	PHE- 96	3.86	0	Hydrophobic	false
C3N	CB	SER- 98	3.88	0	Hydrophobic	false
O1A	N	GLN- 113	2.84	164.65	H-Bond (Protein Donor)	false
O2N	OE1	GLU- 114	2.78	160.96	H-Bond (Ligand Donor)	false
C2N	CB	GLU- 114	3.79	0	Hydrophobic	false
C4'	CB	ALA- 221	3.96	0	Hydrophobic	false
O1B	N	GLY- 225	2.8	144.58	H-Bond (Protein Donor)	false
O2A	N	VAL- 226	3.26	153.71	H-Bond (Protein Donor)	false
C5N	CB	VAL- 226	4.46	0	Hydrophobic	false
O1B	N	PHE- 227	3.17	166.3	H-Bond (Protein Donor)	false
C5N	CZ	PHE- 227	4.13	0	Hydrophobic	false
C3N	CZ	PHE- 227	4.15	0	Hydrophobic	false
N3	N	TRP- 260	3.2	163.99	H-Bond (Protein Donor)	false
C2'	CB	ASP- 261	4.47	0	Hydrophobic	false
C4'	CG	ARG- 268	4.41	0	Hydrophobic	false
N3	O	HOH- 339	2.95	169.27	H-Bond (Protein Donor)	false
O2B	O	HOH- 357	2.96	148.14	H-Bond (Protein Donor)	false
O1A	O	HOH- 513	2.58	163.75	H-Bond (Protein Donor)	false