scPDB - 3gqv entry

Protein Data Bank Entry:

PDB ID : 3gqv

Resolution :1.740 Å

Experimental Method : X-ray

Deposition Date : 2009-03-24

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:	19.827
Number of residues:	52
Including
Standard Amino Acids:	50
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.497	1161.000

% Hydrophobic	% Polar
40.41	59.59
According to VolSite

Ligand :

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	51.81 %
Polar Surface area:	405.54 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
41.8136	-14.8392	76.2176

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
C2D	CB	PRO- 50	3.84	0	Hydrophobic	false
O2D	OG	SER- 51	3.39	166.66	H-Bond (Ligand Donor)	false
C4N	CG2	THR- 139	3.68	0	Hydrophobic	false
O2X	OG	SER- 174	2.71	173.7	H-Bond (Protein Donor)	false
C5D	CG2	THR- 175	4.22	0	Hydrophobic	false
C4B	CG2	THR- 175	3.93	0	Hydrophobic	false
O1A	N	ALA- 176	3.07	166.89	H-Bond (Protein Donor)	false
O1N	OG1	THR- 177	2.61	157.22	H-Bond (Protein Donor)	false
O1N	N	THR- 177	2.89	159.03	H-Bond (Protein Donor)	false
O1X	OG	SER- 197	2.64	169.82	H-Bond (Protein Donor)	false
O2X	N	SER- 197	3.03	165.65	H-Bond (Protein Donor)	false
O2X	ND2	ASN- 200	2.78	164.22	H-Bond (Protein Donor)	false
C1B	CD1	ILE- 239	3.71	0	Hydrophobic	false
N7N	O	LEU- 262	2.66	136	H-Bond (Ligand Donor)	false
O3D	ND2	ASN- 263	2.77	145.9	H-Bond (Protein Donor)	false
O3B	O	LEU- 351	3.24	158.43	H-Bond (Ligand Donor)	false
O3X	OG	SER- 352	2.73	150.51	H-Bond (Protein Donor)	false
O2B	O	HOH- 375	3.22	123.37	H-Bond (Protein Donor)	false
N6A	O	HOH- 377	3.07	177.1	H-Bond (Ligand Donor)	false