scPDB - 1nrx entry

Protein Data Bank Entry:

PDB ID : 1nrx

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2003-01-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Pentafunctional AROM polypeptide
ID:	ARO1_EMENI
AC:	P07547
Organism:	Emericella nidulans
Reign:	Eukaryota
TaxID:	227321
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	98 %
B	2 %

Ligand binding site composition:

B-Factor:	41.965
Number of residues:	48
Including
Standard Amino Acids:	46
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:
Metals:	CL ZN

Cavity properties

Ligandability	Volume (Å3)
0.675	1144.125

% Hydrophobic	% Polar
33.33	66.67
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	59.82 %
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
70.3497	61.6522	57.701

Binding mode :

What is Poseview ?

2D View
3D View

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
O2B	OD2	ASP- 44	2.72	137.12	H-Bond (Ligand Donor)	false
C2B	CB	ASN- 46	4.47	0	Hydrophobic	false
O2B	ND2	ASN- 46	3.27	143.67	H-Bond (Protein Donor)	false
O3D	OE2	GLU- 81	2.72	133.55	H-Bond (Ligand Donor)	false
O3D	NZ	LYS- 84	3.41	176.17	H-Bond (Protein Donor)	false
O1N	N	GLY- 115	2.54	162.72	H-Bond (Protein Donor)	false
C4D	CG2	VAL- 116	4.29	0	Hydrophobic	false
N7N	OD1	ASP- 119	3.32	168.89	H-Bond (Ligand Donor)	false
N7A	OG1	THR- 139	3.17	154.71	H-Bond (Protein Donor)	false
N6A	O	THR- 139	2.84	157.33	H-Bond (Ligand Donor)	false
O1N	OG1	THR- 140	3.24	136.7	H-Bond (Protein Donor)	false
C5N	CD2	LEU- 142	4.41	0	Hydrophobic	false
C5N	CB	SER- 147	4.11	0	Hydrophobic	false
N7N	O	LYS- 152	2.92	123.39	H-Bond (Ligand Donor)	false
O2D	ND2	ASN- 162	3.45	146.84	H-Bond (Protein Donor)	false
N6A	O	PHE- 179	2.71	145.02	H-Bond (Ligand Donor)	false
N1A	OG1	THR- 182	2.83	170.77	H-Bond (Protein Donor)	false
C5B	CG	GLU- 187	4.01	0	Hydrophobic	false