scPDB - 1qiq entry

Protein Data Bank Entry:

PDB ID : 1qiq

Resolution :1.500 Å

Experimental Method : X-ray

Deposition Date : 1999-06-15

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:	9.310
Number of residues:	42
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	FE

Cavity properties

Ligandability	Volume (Å3)
1.564	1157.625

% Hydrophobic	% Polar
59.18	40.82
According to VolSite

Ligand :

HET Code:	ACC
Formula:	C13H22N3O6S2
Molecular weight:	380.460 g/mol
DrugBank ID:	-
Buried Surface Area:	61.35 %
Polar Surface area:	230.2 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	4
Rings:	0
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
10.6509	38.1842	4.74288

Binding mode :

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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
O21	NE	ARG- 87	2.78	165.7	H-Bond (Protein Donor)	false
O22	NH2	ARG- 87	2.87	177.24	H-Bond (Protein Donor)	false
O21	CZ	ARG- 87	3.65	0	Ionic (Protein Cationic)	false
O22	CZ	ARG- 87	3.69	0	Ionic (Protein Cationic)	false
O22	OG	SER- 183	2.69	165.86	H-Bond (Protein Donor)	false
O25	OH	TYR- 189	2.64	170.25	H-Bond (Protein Donor)	false
C35	CE2	PHE- 211	3.56	0	Hydrophobic	false
C42	CD2	LEU- 231	3.3	0	Hydrophobic	false
C42	CG2	VAL- 272	3.7	0	Hydrophobic	false
O26	OG	SER- 281	2.76	175.36	H-Bond (Protein Donor)	false
S37	CZ	PHE- 285	3.8	0	Hydrophobic	false
C10	CE2	PHE- 285	4.06	0	Hydrophobic	false
C9	CD2	LEU- 321	4.25	0	Hydrophobic	false
C13	CD2	LEU- 321	3.86	0	Hydrophobic	false
C9	CD2	LEU- 324	3.91	0	Hydrophobic	false
C35	CD2	LEU- 324	4.26	0	Hydrophobic	false
O26	O	HOH- 2404	2.75	179.95	H-Bond (Protein Donor)	false