scPDB - 1qap entry

Protein Data Bank Entry:

PDB ID : 1qap

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 1996-09-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Nicotinate-nucleotide pyrophosphorylase [carboxylating]
ID:	NADC_SALTY
AC:	P30012
Organism:	Salmonella typhimurium
Reign:	Bacteria
TaxID:	99287
EC Number:	2.4.2.19

Chains:

Chain Name:	Percentage of Residues within binding site
A	94 %
B	6 %

Ligand binding site composition:

B-Factor:	35.357
Number of residues:	16
Including
Standard Amino Acids:	16
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.734	1147.500

% Hydrophobic	% Polar
40.00	60.00
According to VolSite

Ligand :

HET Code:	NTM
Formula:	C7H3NO4
Molecular weight:	165.103 g/mol
DrugBank ID:	DB01796
Buried Surface Area:	68.49 %
Polar Surface area:	93.15 Å2

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

Mass center Coordinates

X	Y	Z
15.8968	30.048	40.2259

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
C3	CB	THR- 151	4.33	0	Hydrophobic	false
C5	CG2	THR- 151	3.93	0	Hydrophobic	false
O2	N	ARG- 152	2.79	149.22	H-Bond (Protein Donor)	false
O3	NE	ARG- 152	2.81	140.64	H-Bond (Protein Donor)	false
O3	CZ	ARG- 152	3.88	0	Ionic (Protein Cationic)	false
O1	NZ	LYS- 153	3.8	0	Ionic (Protein Cationic)	false
O3	CZ	ARG- 175	3.97	0	Ionic (Protein Cationic)	false
O3	NH1	ARG- 175	2.76	123.48	H-Bond (Protein Donor)	false
C4	CD1	LEU- 183	4.03	0	Hydrophobic	false
C5	CB	SER- 278	4.21	0	Hydrophobic	false