scPDB - 1isj entry

Protein Data Bank Entry:

PDB ID : 1isj

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2001-12-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 2
ID:	BST1_HUMAN
AC:	Q10588
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.2.2.6

Chains:

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

Ligand binding site composition:

B-Factor:	30.265
Number of residues:	30
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.192	361.125

% Hydrophobic	% Polar
53.27	46.73
According to VolSite

Ligand :

HET Code:	NMN
Formula:	C11H14N2O8P
Molecular weight:	333.211 g/mol
DrugBank ID:	DB03227
Buried Surface Area:	66.01 %
Polar Surface area:	178.89 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	3
Rings:	2
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
15.8957	65.0102	149.115

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
O3R	N	TRP- 77	2.96	161.37	H-Bond (Protein Donor)	false
C3R	CE2	TRP- 77	4	0	Hydrophobic	false
O2P	OE1	GLU- 78	2.69	142.88	H-Bond (Protein Donor)	false
C5R	CG	GLU- 78	4.3	0	Hydrophobic	false
C2R	CD2	LEU- 97	4.12	0	Hydrophobic	false
N7	OD2	ASP- 107	2.78	163.92	H-Bond (Ligand Donor)	false
C5	CB	TRP- 140	3.82	0	Hydrophobic	false
C4	CD2	TRP- 140	3.41	0	Hydrophobic	false
C4R	CB	PHE- 173	3.79	0	Hydrophobic	false
C4R	CB	PHE- 174	4.44	0	Hydrophobic	false
O3R	OE2	GLU- 178	3.29	124.35	H-Bond (Ligand Donor)	false
O3R	OE1	GLU- 178	2.81	170.39	H-Bond (Ligand Donor)	false
O2R	OE2	GLU- 178	2.78	163.79	H-Bond (Ligand Donor)	false
O2R	O	HOH- 1002	2.71	127.32	H-Bond (Protein Donor)	false
O7	O	HOH- 1064	2.98	180	H-Bond (Protein Donor)	false