scPDB - 3ang entry

Protein Data Bank Entry:

PDB ID : 3ang

Resolution :2.250 Å

Experimental Method : X-ray

Deposition Date : 2010-09-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Transcriptional repressor, TetR family
ID:	Q5SM42_THET8
AC:	Q5SM42
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
C	78 %
D	22 %

Ligand binding site composition:

B-Factor:	28.641
Number of residues:	46
Including
Standard Amino Acids:	45
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.237	543.375

% Hydrophobic	% Polar
67.70	32.30
According to VolSite

Ligand :

HET Code:	DCC
Formula:	C33H54N7O17P3S
Molecular weight:	945.805 g/mol
DrugBank ID:	DB03264
Buried Surface Area:	45.06 %
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
66.6818	63.3188	-14.1905

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
C12	CB	LEU- 64	3.99	0	Hydrophobic	false
C12	CD2	LEU- 93	4.47	0	Hydrophobic	false
CA9	CE	MET- 107	4.11	0	Hydrophobic	false
CA9	CE1	PHE- 108	4.18	0	Hydrophobic	false
NP1	O	LEU- 111	2.87	149.46	H-Bond (Ligand Donor)	false
CA2	CD2	LEU- 111	3.86	0	Hydrophobic	false
CA5	CD1	LEU- 111	4.12	0	Hydrophobic	false
CA7	CD1	LEU- 111	4.27	0	Hydrophobic	false
S	CD2	LEU- 112	4.23	0	Hydrophobic	false
CP4	CB	ALA- 119	4.17	0	Hydrophobic	false
CP7	CD	ARG- 120	3.29	0	Hydrophobic	false
CP7	CD2	PHE- 123	4.23	0	Hydrophobic	false
CP9	CE2	PHE- 123	3.62	0	Hydrophobic	false
CP4	CD1	PHE- 123	4.07	0	Hydrophobic	false
CA2	CD1	PHE- 123	4.4	0	Hydrophobic	false
CA3	CE1	PHE- 123	4.01	0	Hydrophobic	false
CA8	CB	LEU- 126	3.79	0	Hydrophobic	false
CA6	CB	LEU- 128	4.23	0	Hydrophobic	false
CA8	CB	LEU- 128	4.17	0	Hydrophobic	false
O11	NH2	ARG- 156	3.35	146.27	H-Bond (Protein Donor)	false
CA9	CE2	TYR- 162	3.79	0	Hydrophobic	false
S	CD2	PHE- 163	3.62	0	Hydrophobic	false
CA2	CG	PHE- 163	3.87	0	Hydrophobic	false
CA5	CB	PHE- 163	3.61	0	Hydrophobic	false
S	CD2	LEU- 164	3.8	0	Hydrophobic	false
CP8	CD	ARG- 168	4.47	0	Hydrophobic	false
CP9	CD	ARG- 168	4.46	0	Hydrophobic	false
CP1	CB	ARG- 168	4.46	0	Hydrophobic	false
OP1	NE	ARG- 168	2.98	163.29	H-Bond (Protein Donor)	false
OA1	NH1	ARG- 168	2.77	149.76	H-Bond (Protein Donor)	false
CP8	CB	TYR- 172	4.11	0	Hydrophobic	false
CP4	CE2	TYR- 172	4.05	0	Hydrophobic	false
OP3	OG1	THR- 173	3.15	141.53	H-Bond (Ligand Donor)	false
O11	CZ	ARG- 176	3.75	0	Ionic (Protein Cationic)	false
O32	CZ	ARG- 176	3.06	0	Ionic (Protein Cationic)	false
O11	NH2	ARG- 176	3	172.36	H-Bond (Protein Donor)	false