scPDB - 1vi0 entry

Protein Data Bank Entry:

PDB ID : 1vi0

Resolution :1.650 Å

Experimental Method : X-ray

Deposition Date : 2003-12-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Fatty acid metabolism regulator protein
ID:	FADR_BACSU
AC:	P94548
Organism:	Bacillus subtilis
Reign:	Bacteria
TaxID:	224308
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	72 %
B	28 %

Ligand binding site composition:

B-Factor:	25.046
Number of residues:	54
Including
Standard Amino Acids:	50
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.723	411.750

% Hydrophobic	% Polar
64.75	35.25
According to VolSite

Ligand :

HET Code:	DCC
Formula:	C33H54N7O17P3S
Molecular weight:	945.805 g/mol
DrugBank ID:	DB03264
Buried Surface Area:	58.7 %
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:	30

Mass center Coordinates

X	Y	Z
23.9254	46.483	10.8174

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
C10	CE1	PHE- 58	4.49	0	Hydrophobic	false
C12	CE1	PHE- 58	4.17	0	Hydrophobic	false
CA4	CZ	PHE- 58	3.54	0	Hydrophobic	false
CA7	CE1	PHE- 58	4.01	0	Hydrophobic	false
C12	CB	LYS- 61	3.54	0	Hydrophobic	false
C10	CE	MET- 62	3.97	0	Hydrophobic	false
CA7	CE	MET- 62	3.64	0	Hydrophobic	false
C10	CD2	PHE- 65	4.48	0	Hydrophobic	false
C11	CD1	LEU- 93	3.41	0	Hydrophobic	false
C12	CG2	THR- 104	4.4	0	Hydrophobic	false
CA6	CB	THR- 104	4.05	0	Hydrophobic	false
CA3	CB	LEU- 108	4.18	0	Hydrophobic	false
CA4	CD1	LEU- 108	4.4	0	Hydrophobic	false
CA3	CD	ARG- 109	4.38	0	Hydrophobic	false
OP1	NH1	ARG- 116	3.05	153.54	H-Bond (Protein Donor)	false
CA2	CG2	ILE- 119	4.19	0	Hydrophobic	false
CP7	CB	ASN- 120	3.79	0	Hydrophobic	false
CP9	CB	ASN- 120	4.25	0	Hydrophobic	false
OP2	ND2	ASN- 120	3.05	156.21	H-Bond (Protein Donor)	false
OP1	ND2	ASN- 120	2.69	133.28	H-Bond (Protein Donor)	false
CP9	CD2	LEU- 123	4.14	0	Hydrophobic	false
CP4	CD2	LEU- 123	3.83	0	Hydrophobic	false
S	CD2	LEU- 123	3.89	0	Hydrophobic	false
CA7	CD1	LEU- 123	4.24	0	Hydrophobic	false
O21	NZ	LYS- 124	2.85	0	Ionic (Protein Cationic)	false
O22	NZ	LYS- 124	3.2	0	Ionic (Protein Cationic)	false
O7	NZ	LYS- 124	2.75	166.16	H-Bond (Protein Donor)	false
CPA	CG	LYS- 124	3.37	0	Hydrophobic	false
CA8	CE2	TYR- 126	4.3	0	Hydrophobic	false
CP9	CD1	LEU- 127	3.55	0	Hydrophobic	false
O4'	NH1	ARG- 150	2.86	126.06	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 150	3.92	23.68	Pi/Cation	false
O12	CZ	ARG- 153	3.97	0	Ionic (Protein Cationic)	false
O12	NH1	ARG- 153	3.11	170.85	H-Bond (Protein Donor)	false
N7	NE2	GLN- 154	2.97	161.19	H-Bond (Protein Donor)	false
N6	OE1	GLN- 154	3.16	148.65	H-Bond (Ligand Donor)	false
CA5	CZ	PHE- 157	4.25	0	Hydrophobic	false
CP1	CE2	PHE- 157	3.94	0	Hydrophobic	false
NP1	OE1	GLU- 162	2.93	134.36	H-Bond (Ligand Donor)	false
NP1	OE2	GLU- 162	3.49	149.14	H-Bond (Ligand Donor)	false
CP4	CG2	THR- 165	4.31	0	Hydrophobic	false
CP8	CG2	THR- 166	4.36	0	Hydrophobic	false
NP2	OG1	THR- 166	3.34	128.09	H-Bond (Ligand Donor)	false
C2'	CB	ASN- 170	3.93	0	Hydrophobic	false
O11	ND2	ASN- 170	3.13	171.59	H-Bond (Protein Donor)	false
DuAr	DuAr	TYR- 174	3.7	0	Aromatic Face/Face	false
C2'	CE2	TYR- 174	3.51	0	Hydrophobic	false
OP3	O	HOH- 244	3.14	142.04	H-Bond (Protein Donor)	false