scPDB - 2bu9 entry

Protein Data Bank Entry:

PDB ID : 2bu9

Resolution :1.300 Å

Experimental Method : X-ray

Deposition Date : 2005-06-09

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:	14.079
Number of residues:	48
Including
Standard Amino Acids:	45
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	FE

Cavity properties

Ligandability	Volume (Å3)
1.456	995.625

% Hydrophobic	% Polar
57.29	42.71
According to VolSite

Ligand :

HET Code:	HFV
Formula:	C14H18F6N3O6S
Molecular weight:	470.365 g/mol
DrugBank ID:	-
Buried Surface Area:	63.79 %
Polar Surface area:	204.89 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	4
Rings:	0
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
10.1228	38.2802	6.44793

Binding mode :

What is Poseview ?

2D View
3D View

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
O20	NH2	ARG- 87	2.85	177.47	H-Bond (Protein Donor)	false
O19	NE	ARG- 87	2.77	165.69	H-Bond (Protein Donor)	false
O20	CZ	ARG- 87	3.67	0	Ionic (Protein Cationic)	false
O19	CZ	ARG- 87	3.63	0	Ionic (Protein Cationic)	false
F24	CG1	VAL- 100	3.75	0	Hydrophobic	false
F22	CG1	VAL- 100	3.35	0	Hydrophobic	false
F22	CG2	VAL- 100	4.32	0	Hydrophobic	false
O20	OG	SER- 183	2.66	167.14	H-Bond (Protein Donor)	false
F21	CG1	ILE- 187	3.21	0	Hydrophobic	false
C33	CD1	ILE- 187	4.15	0	Hydrophobic	false
O42	OH	TYR- 189	2.66	175.25	H-Bond (Protein Donor)	false
F24	CZ	TYR- 189	3.79	0	Hydrophobic	false
C16	CE2	PHE- 211	3.59	0	Hydrophobic	false
F24	CB	PHE- 211	4.09	0	Hydrophobic	false
F25	CD2	PHE- 211	3.6	0	Hydrophobic	false
F26	CG	PHE- 211	3.28	0	Hydrophobic	false
F25	CG2	VAL- 272	3.86	0	Hydrophobic	false
S17	CZ	PHE- 285	3.69	0	Hydrophobic	false
C4	CE2	PHE- 285	3.97	0	Hydrophobic	false
C3	CD2	LEU- 321	3.84	0	Hydrophobic	false
C7	CD2	LEU- 321	4.09	0	Hydrophobic	false
C7	CD2	LEU- 324	3.93	0	Hydrophobic	false
C16	CD2	LEU- 324	4.26	0	Hydrophobic	false
F26	CG2	THR- 331	3.54	0	Hydrophobic	false
F23	CG2	THR- 331	3.2	0	Hydrophobic	false
F22	CB	THR- 331	3.78	0	Hydrophobic	false
O42	O	HOH- 2349	3.03	179.98	H-Bond (Protein Donor)	false