scPDB - 1nuq entry

Protein Data Bank Entry:

PDB ID : 1nuq

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2003-02-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Nicotinamide/nicotinic acid mononucleotide adenylyltransferase 3
ID:	NMNA3_HUMAN
AC:	Q96T66
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	4 %
B	96 %

Ligand binding site composition:

B-Factor:	32.887
Number of residues:	50
Including
Standard Amino Acids:	46
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.046	1444.500

% Hydrophobic	% Polar
42.06	57.94
According to VolSite

Ligand :

HET Code:	NXX
Formula:	C21H24N6O15P2
Molecular weight:	662.394 g/mol
DrugBank ID:	-
Buried Surface Area:	61.47 %
Polar Surface area:	340.58 Å2

Number of
H-Bond Acceptors:	19
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	3
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
-0.743818	-8.81414	16.8271

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
O1N	OG	SER- 14	3.16	168.2	H-Bond (Protein Donor)	false
O3A	N	SER- 14	2.98	167.65	H-Bond (Protein Donor)	false
O2A	N	SER- 14	3.19	121.94	H-Bond (Protein Donor)	false
O2A	N	PHE- 15	2.96	166.17	H-Bond (Protein Donor)	false
C5B	CZ	PHE- 15	4.28	0	Hydrophobic	false
C4B	CE	MET- 25	4.24	0	Hydrophobic	false
C1B	SD	MET- 25	3.84	0	Hydrophobic	false
C3M	CG2	VAL- 49	4.1	0	Hydrophobic	false
C2M	CZ	TYR- 53	4.05	0	Hydrophobic	false
O2M	NE1	TRP- 90	2.8	166.06	H-Bond (Protein Donor)	false
O8N	N	THR- 93	2.68	148.64	H-Bond (Protein Donor)	false
O3B	N	GLY- 135	3.15	157.59	H-Bond (Protein Donor)	false
O2P	N	GLY- 135	2.9	124.39	H-Bond (Protein Donor)	false
O2P	OD1	ASP- 137	2.54	138.26	H-Bond (Ligand Donor)	false
C3B	CG2	VAL- 138	3.8	0	Hydrophobic	false
C5N	CD1	LEU- 147	3.74	0	Hydrophobic	false
DuAr	DuAr	TRP- 148	3.68	0	Aromatic Face/Face	false
DuAr	CZ	ARG- 167	3.76	31.06	Pi/Cation	false
N6A	O	ASN- 198	2.94	162.99	H-Bond (Ligand Donor)	false
O3M	O	HOH- 504	2.74	145.94	H-Bond (Ligand Donor)	false
O2M	O	HOH- 543	2.71	134.72	H-Bond (Ligand Donor)	false
O8N	O	HOH- 572	2.58	179.96	H-Bond (Protein Donor)	false