scPDB - 1og1 entry

Protein Data Bank Entry:

PDB ID : 1og1

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2003-04-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	T-cell ecto-ADP-ribosyltransferase 2
ID:	NAR2B_RAT
AC:	P20974
Organism:	Rattus norvegicus
Reign:	Eukaryota
TaxID:	10116
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	34.165
Number of residues:	40
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.313	448.875

% Hydrophobic	% Polar
37.59	62.41
According to VolSite

Ligand :

HET Code:	TAD
Formula:	C20H25N7O13P2S
Molecular weight:	665.464 g/mol
DrugBank ID:	-
Buried Surface Area:	51.89 %
Polar Surface area:	371.56 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
56.2454	26.282	20.9096

Binding mode :

What is Poseview ?

2D View
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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
C2B	CD1	LEU- 5	3.97	0	Hydrophobic	false
C3	CG2	VAL- 84	3.98	0	Hydrophobic	false
O1A	ND2	ASN- 87	3.1	163.24	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 91	3.51	25.69	Pi/Cation	false
O2A	NH2	ARG- 126	2.74	125.27	H-Bond (Protein Donor)	false
O1N	NH1	ARG- 126	3.17	139.32	H-Bond (Protein Donor)	false
O1N	NH2	ARG- 126	3.33	134.52	H-Bond (Protein Donor)	false
O2N	NH2	ARG- 126	3.42	141	H-Bond (Protein Donor)	false
O2A	CZ	ARG- 126	3.95	0	Ionic (Protein Cationic)	false
O1N	CZ	ARG- 126	3.65	0	Ionic (Protein Cationic)	false
O2N	CZ	ARG- 126	3.97	0	Ionic (Protein Cationic)	false
O6N	N	GLY- 127	3.11	173.53	H-Bond (Protein Donor)	false
N6N	O	GLY- 127	2.97	163.6	H-Bond (Ligand Donor)	false
O3B	OG1	THR- 130	3.18	153.8	H-Bond (Protein Donor)	false
S1N	CB	SER- 147	3.98	0	Hydrophobic	false
C2D	CB	SER- 147	3.66	0	Hydrophobic	false
C1D	CE1	PHE- 160	3.94	0	Hydrophobic	false
DuAr	DuAr	PHE- 160	3.96	0	Aromatic Face/Face	false
S1N	CB	GLN- 187	4.17	0	Hydrophobic	false
O2D	OE1	GLU- 189	2.54	138.3	H-Bond (Ligand Donor)	false
O2D	OE2	GLU- 189	3.15	154.14	H-Bond (Ligand Donor)	false
S1N	CB	GLU- 189	4.06	0	Hydrophobic	false