scPDB - 3whc entry

Protein Data Bank Entry:

PDB ID : 3whc

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2013-08-23

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:	26.411
Number of residues:	52
Including
Standard Amino Acids:	50
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.658	901.125

% Hydrophobic	% Polar
50.19	49.81
According to VolSite

Ligand :

HET Code:	ST9
Formula:	C39H66N7O17P3S
Molecular weight:	1029.964 g/mol
DrugBank ID:	-
Buried Surface Area:	56.82 %
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:	36

Mass center Coordinates

X	Y	Z
8.20961	13.7069	-42.645

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
C18	CG2	VAL- 16	4.37	0	Hydrophobic	false
C17	CD2	LEU- 57	3.63	0	Hydrophobic	false
C3	CZ	PHE- 58	4.31	0	Hydrophobic	false
C14	CE1	PHE- 58	3.78	0	Hydrophobic	false
C5	CZ	PHE- 58	4.04	0	Hydrophobic	false
C16	CD1	PHE- 58	3.76	0	Hydrophobic	false
C15	CB	LYS- 61	3.65	0	Hydrophobic	false
C17	CB	LYS- 61	3.65	0	Hydrophobic	false
C8	CE	MET- 62	3.98	0	Hydrophobic	false
C14	CB	MET- 62	4.45	0	Hydrophobic	false
C11	CE	MET- 62	3.74	0	Hydrophobic	false
C10	CE2	PHE- 65	4.3	0	Hydrophobic	false
C11	CD2	PHE- 65	3.71	0	Hydrophobic	false
C12	CG	PHE- 65	4.34	0	Hydrophobic	false
C13	CB	PHE- 65	4.22	0	Hydrophobic	false
C12	CD2	LEU- 93	3.48	0	Hydrophobic	false
C18	CD1	LEU- 100	3.74	0	Hydrophobic	false
C18	CG1	VAL- 103	3.75	0	Hydrophobic	false
C5	CB	THR- 104	4.03	0	Hydrophobic	false
C7	CB	THR- 104	4.28	0	Hydrophobic	false
C9	CG2	THR- 104	4.26	0	Hydrophobic	false
C18	CG2	THR- 104	4.38	0	Hydrophobic	false
C16	CG2	THR- 104	3.62	0	Hydrophobic	false
C4	CB	LEU- 108	4.33	0	Hydrophobic	false
C5	CD1	LEU- 108	4.37	0	Hydrophobic	false
C16	CD1	LEU- 108	4.36	0	Hydrophobic	false
O5P	NE	ARG- 116	3.44	142.08	H-Bond (Protein Donor)	false
O5P	NH1	ARG- 116	3.15	153.82	H-Bond (Protein Donor)	false
C2	CG2	ILE- 119	3.86	0	Hydrophobic	false
O5P	ND2	ASN- 120	3.07	128.09	H-Bond (Protein Donor)	false
O9P	ND2	ASN- 120	2.68	137.01	H-Bond (Protein Donor)	false
CDP	CB	ASN- 120	3.84	0	Hydrophobic	false
C6	CD1	LEU- 123	3.83	0	Hydrophobic	false
C8	CD1	LEU- 123	4.5	0	Hydrophobic	false
S1P	CD2	LEU- 123	3.76	0	Hydrophobic	false
C6P	CD2	LEU- 123	3.97	0	Hydrophobic	false
C3	CD2	LEU- 123	4.21	0	Hydrophobic	false
O4A	NZ	LYS- 124	2.85	145.81	H-Bond (Protein Donor)	false
O4A	NZ	LYS- 124	2.85	0	Ionic (Protein Cationic)	false
O5A	NZ	LYS- 124	3.76	0	Ionic (Protein Cationic)	false
CCP	CG	LYS- 124	4.19	0	Hydrophobic	false
CDP	CG	LYS- 124	4.33	0	Hydrophobic	false
C10	CE1	TYR- 126	4.31	0	Hydrophobic	false
CEP	CD1	LEU- 127	3.68	0	Hydrophobic	false
DuAr	CZ	ARG- 150	3.54	14.62	Pi/Cation	false
C6	CZ	PHE- 157	4.16	0	Hydrophobic	false
C7	CE1	PHE- 157	4.12	0	Hydrophobic	false
C2P	CE2	PHE- 157	3.72	0	Hydrophobic	false
N4P	OE2	GLU- 162	2.89	170.98	H-Bond (Ligand Donor)	false
N4P	OE1	GLU- 162	3.29	131.97	H-Bond (Ligand Donor)	false
C6P	CG2	THR- 165	4.44	0	Hydrophobic	false
CAP	CG2	THR- 166	4.45	0	Hydrophobic	false
O1A	ND2	ASN- 170	3.06	170.26	H-Bond (Protein Donor)	false
C2B	CB	ASN- 170	4.15	0	Hydrophobic	false
C2B	CE2	TYR- 174	3.88	0	Hydrophobic	false