scPDB - 3b6z entry

Protein Data Bank Entry:

PDB ID : 3b6z

Resolution :1.880 Å

Experimental Method : X-ray

Deposition Date : 2007-10-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Enoyl reductase LovC
ID:	LOVC_ASPTE
AC:	Q9Y7D0
Organism:	Aspergillus terreus
Reign:	Eukaryota
TaxID:	33178
EC Number:	1

Chains:

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

Ligand binding site composition:

B-Factor:	29.677
Number of residues:	61
Including
Standard Amino Acids:	59
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.434	1269.000

% Hydrophobic	% Polar
45.21	54.79
According to VolSite

Ligand :

HET Code:	CO7
Formula:	C25H36N7O17P3S
Molecular weight:	831.576 g/mol
DrugBank ID:	-
Buried Surface Area:	55.48 %
Polar Surface area:	429.68 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	21

Mass center Coordinates

X	Y	Z
12.1768	38.6249	70.5192

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
C11	CB	PRO- 50	3.63	0	Hydrophobic	false
C4	CB	THR- 68	4.33	0	Hydrophobic	false
C4	CB	ALA- 93	3.74	0	Hydrophobic	false
C4	CB	ALA- 135	4.33	0	Hydrophobic	false
C4	CB	SER- 138	4.5	0	Hydrophobic	false
C5	CG2	THR- 139	4.42	0	Hydrophobic	false
O15	OG	SER- 174	2.56	167.26	H-Bond (Protein Donor)	false
C17	CG2	THR- 175	3.91	0	Hydrophobic	false
O10	N	ALA- 176	2.98	167.4	H-Bond (Protein Donor)	false
O6	N	THR- 177	2.97	154.58	H-Bond (Protein Donor)	false
O6	OG1	THR- 177	2.68	157.17	H-Bond (Protein Donor)	false
O15	N	SER- 197	3.2	167.58	H-Bond (Protein Donor)	false
O16	OG	SER- 197	2.59	171.18	H-Bond (Protein Donor)	false
O15	ND2	ASN- 200	2.84	162.42	H-Bond (Protein Donor)	false
C20	CD1	ILE- 239	3.63	0	Hydrophobic	false
C13	CG2	THR- 240	3.83	0	Hydrophobic	false
N1	O	LEU- 262	2.99	166.74	H-Bond (Ligand Donor)	false
C13	CB	LEU- 262	4.17	0	Hydrophobic	false
C14	CD1	LEU- 262	3.77	0	Hydrophobic	false
O3	ND2	ASN- 263	2.64	154.77	H-Bond (Protein Donor)	false
O12	O	LEU- 351	3.28	155.74	H-Bond (Ligand Donor)	false
O14	OG	SER- 352	2.71	160.13	H-Bond (Protein Donor)	false
O13	O	HOH- 623	3.36	125.14	H-Bond (Protein Donor)	false
N7	O	HOH- 631	3.06	173.72	H-Bond (Ligand Donor)	false