scPDB - 1qji entry

Protein Data Bank Entry:

PDB ID : 1qji

Resolution :2.140 Å

Experimental Method : X-ray

Deposition Date : 1999-06-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Astacin
ID:	ASTA_ASTAS
AC:	P07584
Organism:	Astacus astacus
Reign:	Eukaryota
TaxID:	6715
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	7.096
Number of residues:	33
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.360	475.875

% Hydrophobic	% Polar
26.95	73.05
According to VolSite

Ligand :

HET Code:	PKF
Formula:	C36H51N6O9P
Molecular weight:	742.799 g/mol
DrugBank ID:	DB01989
Buried Surface Area:	39.9 %
Polar Surface area:	223.95 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	4
Rings:	4
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	19

Mass center Coordinates

X	Y	Z
20.2411	20.6252	23.6569

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
N20	O	CYS- 64	2.94	125.69	H-Bond (Ligand Donor)	false
C29	CB	CYS- 64	4.4	0	Hydrophobic	false
C32	SG	CYS- 64	3.62	0	Hydrophobic	false
C11	CE3	TRP- 65	3.85	0	Hydrophobic	false
C31	CB	TRP- 65	3.57	0	Hydrophobic	false
C30	CB	TRP- 65	3.49	0	Hydrophobic	false
N2	O	SER- 66	2.77	172.26	H-Bond (Ligand Donor)	false
O4	N	SER- 66	3.04	153.93	H-Bond (Protein Donor)	false
C5	CE1	TYR- 67	3.42	0	Hydrophobic	false
C11	CE1	TYR- 67	4.29	0	Hydrophobic	false
C14	CG2	VAL- 68	3.75	0	Hydrophobic	false
C8	CG2	ILE- 71	3.8	0	Hydrophobic	false
O5	OE2	GLU- 93	2.92	164.82	H-Bond (Protein Donor)	false
O6	OH	TYR- 149	2.68	161.47	H-Bond (Protein Donor)	false
C28	CE1	TYR- 149	4.37	0	Hydrophobic	false
C36	CB	SER- 153	4.18	0	Hydrophobic	false
C29	CG	PRO- 176	4.48	0	Hydrophobic	false
O5	ZN	ZN- 1201	1.85	0	Metal Acceptor	false
O9	O	HOH- 2147	2.97	179.99	H-Bond (Protein Donor)	false