scPDB - 1nuu entry

Protein Data Bank Entry:

PDB ID : 1nuu

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:	34.014
Number of residues:	51
Including
Standard Amino Acids:	46
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.337	2099.250

% Hydrophobic	% Polar
40.68	59.32
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	60.79 %
Polar Surface area:	343.54 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
-0.901205	-8.90082	16.7625

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
O3	N	SER- 14	2.98	161.99	H-Bond (Protein Donor)	false
O1N	OG	SER- 14	3.08	173.35	H-Bond (Protein Donor)	false
O1A	N	PHE- 15	2.89	169.78	H-Bond (Protein Donor)	false
C5B	CE2	PHE- 15	4.02	0	Hydrophobic	false
C4B	CE	MET- 25	4.09	0	Hydrophobic	false
C1B	SD	MET- 25	3.75	0	Hydrophobic	false
C3D	CG2	VAL- 49	4.24	0	Hydrophobic	false
C2D	CZ	TYR- 53	3.97	0	Hydrophobic	false
O2D	NE1	TRP- 90	2.8	165.13	H-Bond (Protein Donor)	false
O7N	N	THR- 93	2.77	159.19	H-Bond (Protein Donor)	false
O3B	N	GLY- 135	3.05	153.16	H-Bond (Protein Donor)	false
O2B	N	GLY- 135	3	126.09	H-Bond (Protein Donor)	false
O2B	OD1	ASP- 137	2.63	124.17	H-Bond (Ligand Donor)	false
C3B	CG2	VAL- 138	3.99	0	Hydrophobic	false
N7N	O	LEU- 147	3.17	176.2	H-Bond (Ligand Donor)	false
C4N	CG	LEU- 147	3.83	0	Hydrophobic	false
C5N	CD1	LEU- 147	3.78	0	Hydrophobic	false
DuAr	DuAr	TRP- 148	3.79	0	Aromatic Face/Face	false
DuAr	CZ	ARG- 167	3.73	150.57	Pi/Cation	false
N6A	O	ASN- 198	2.76	148.2	H-Bond (Ligand Donor)	false
O3D	O	HOH- 502	2.64	138.64	H-Bond (Ligand Donor)	false
O7N	O	HOH- 577	2.82	154.24	H-Bond (Protein Donor)	false
O2D	O	HOH- 602	2.63	144.29	H-Bond (Ligand Donor)	false