scPDB - 1hb3 entry

Protein Data Bank Entry:

PDB ID : 1hb3

Resolution :1.400 Å

Experimental Method : X-ray

Deposition Date : 2001-04-11

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:	11.132
Number of residues:	42
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	FE2

Cavity properties

Ligandability	Volume (Å3)
1.425	1360.125

% Hydrophobic	% Polar
56.33	43.67
According to VolSite

Ligand :

HET Code:	SCV
Formula:	C14H20N2O8S
Molecular weight:	376.382 g/mol
DrugBank ID:	-
Buried Surface Area:	65.42 %
Polar Surface area:	200.27 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	2
Rings:	0
Aromatic rings:	0
Anionic atoms:	3
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
10.3889	37.9206	4.87688

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
O1	CZ	ARG- 87	3.62	0	Ionic (Protein Cationic)	false
O2	CZ	ARG- 87	3.66	0	Ionic (Protein Cationic)	false
O1	NE	ARG- 87	2.77	170.37	H-Bond (Protein Donor)	false
O2	NH2	ARG- 87	2.81	177.99	H-Bond (Protein Donor)	false
O2	OG	SER- 183	2.67	162.06	H-Bond (Protein Donor)	false
C10	CD1	ILE- 187	3.45	0	Hydrophobic	false
O6	OH	TYR- 189	2.55	165.42	H-Bond (Protein Donor)	false
C13	CD2	LEU- 223	4.15	0	Hydrophobic	false
C12	CD1	LEU- 223	4.06	0	Hydrophobic	false
C13	CD2	LEU- 231	4.1	0	Hydrophobic	false
C13	CG2	VAL- 272	4.29	0	Hydrophobic	false
O7	OG	SER- 281	2.68	142.52	H-Bond (Protein Donor)	false
C12	CG	PRO- 283	4.24	0	Hydrophobic	false
C14	CB	PRO- 283	3.76	0	Hydrophobic	false
C14	CZ	PHE- 285	3.99	0	Hydrophobic	false
S	CZ	PHE- 285	3.83	0	Hydrophobic	false
C4	CE2	PHE- 285	3.84	0	Hydrophobic	false
C3	CD2	LEU- 321	3.93	0	Hydrophobic	false
C5	CD2	LEU- 324	4.05	0	Hydrophobic	false
O7	O	HOH- 2382	2.61	179.93	H-Bond (Protein Donor)	false