scPDB - 4fgc entry

Protein Data Bank Entry:

PDB ID : 4fgc

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2012-06-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	NADPH-dependent 7-cyano-7-deazaguanine reductase
ID:	QUEF_BACSU
AC:	O31678
Organism:	Bacillus subtilis
Reign:	Bacteria
TaxID:	224308
EC Number:	1.7.1.13

Chains:

Chain Name:	Percentage of Residues within binding site
B	43 %
C	57 %

Ligand binding site composition:

B-Factor:	38.706
Number of residues:	24
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	CA

Cavity properties

Ligandability	Volume (Å3)
0.737	496.125

% Hydrophobic	% Polar
55.10	44.90
According to VolSite

Ligand :

HET Code:	PQ0
Formula:	C7H5N5O
Molecular weight:	175.147 g/mol
DrugBank ID:	DB03074
Buried Surface Area:	66.22 %
Polar Surface area:	107.06 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	0

Mass center Coordinates

X	Y	Z
1.00746	20.0444	14.8804

Binding mode :

What is Poseview ?

2D View
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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
N2	O	VAL- 77	3.22	162.18	H-Bond (Ligand Donor)	false
N9	OE2	GLU- 78	2.51	151.88	H-Bond (Ligand Donor)	false
N3	N	SER- 79	2.92	163.37	H-Bond (Protein Donor)	false
O6	N	HIS- 96	3.07	150.93	H-Bond (Protein Donor)	false
N1	OE1	GLU- 97	3.02	164.15	H-Bond (Ligand Donor)	false
N1	OE2	GLU- 97	3.35	123.95	H-Bond (Ligand Donor)	false