scPDB - 1qcj entry

Protein Data Bank Entry:

PDB ID : 1qcj

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 1999-05-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Antiviral protein I
ID:	RIP1_PHYAM
AC:	P10297
Organism:	Phytolacca americana
Reign:	Eukaryota
TaxID:	3527
EC Number:	3.2.2.22

Chains:

Chain Name:	Percentage of Residues within binding site
A	7 %
B	93 %

Ligand binding site composition:

B-Factor:	14.055
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.214	2554.875

% Hydrophobic	% Polar
44.12	55.88
According to VolSite

Ligand :

HET Code:	APT
Formula:	C14H11N6O3
Molecular weight:	311.276 g/mol
DrugBank ID:	DB04357
Buried Surface Area:	62.52 %
Polar Surface area:	149.97 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	3
Rings:	3
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
4.71552	4.60648	47.6017

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
C8	CZ	TYR- 72	4.45	0	Hydrophobic	false
DuAr	DuAr	TYR- 72	3.93	0	Aromatic Face/Face	false
N1	N	VAL- 73	3.25	170.45	H-Bond (Protein Donor)	false
O6	N	VAL- 73	3.41	130.26	H-Bond (Protein Donor)	false
O6	OG	SER- 121	3.08	157.92	H-Bond (Ligand Donor)	false
C8	CG	ARG- 122	4.19	0	Hydrophobic	false
C1	CB	ARG- 122	3.62	0	Hydrophobic	false
C2	CB	TYR- 123	3.41	0	Hydrophobic	false
C2	CG	PRO- 124	3.68	0	Hydrophobic	false
N3	NH2	ARG- 179	2.55	133.02	H-Bond (Protein Donor)	false
C4	CB	GLU- 206	4.42	0	Hydrophobic	false