scPDB - 1qjf entry

Protein Data Bank Entry:

PDB ID : 1qjf

Resolution :1.400 Å

Experimental Method : X-ray

Deposition Date : 1999-06-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Isopenicillin N synthase
ID:	IPNS_EMENI
AC:	P05326
Organism:	Emericella nidulans
Reign:	Eukaryota
TaxID:	227321
EC Number:	1.21.3.1

Chains:

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

Ligand binding site composition:

B-Factor:	13.270
Number of residues:	45
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	FE2

Cavity properties

Ligandability	Volume (Å3)
1.472	745.875

% Hydrophobic	% Polar
60.63	39.37
According to VolSite

Ligand :

HET Code:	ACS
Formula:	C13H20N3O7S2
Molecular weight:	394.444 g/mol
DrugBank ID:	DB03004
Buried Surface Area:	62.6 %
Polar Surface area:	232.39 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	3
Rings:	1
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
10.465	38.1194	4.79896

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
O4	NE	ARG- 87	2.83	159.22	H-Bond (Protein Donor)	false
O5	NH2	ARG- 87	2.86	171.93	H-Bond (Protein Donor)	false
O4	CZ	ARG- 87	3.68	0	Ionic (Protein Cationic)	false
O5	CZ	ARG- 87	3.65	0	Ionic (Protein Cationic)	false
O5	OG	SER- 183	2.7	162.48	H-Bond (Protein Donor)	false
O35	OH	TYR- 189	2.69	157.31	H-Bond (Protein Donor)	false
C29	CD2	LEU- 223	3.61	0	Hydrophobic	false
C29	CD2	LEU- 231	3.56	0	Hydrophobic	false
O36	OG	SER- 281	2.87	152.81	H-Bond (Protein Donor)	false
S44	CE1	PHE- 285	3.77	0	Hydrophobic	false
C7	CE2	PHE- 285	3.8	0	Hydrophobic	false
C6	CD2	LEU- 321	3.89	0	Hydrophobic	false
C10	CD2	LEU- 321	4.4	0	Hydrophobic	false
C10	CD1	LEU- 324	4.1	0	Hydrophobic	false
O28	FE	FE2- 1334	2.1	0	Metal Acceptor	false
O36	O	HOH- 2306	3.03	179.95	H-Bond (Protein Donor)	false