scPDB - 5fl3 entry

Protein Data Bank Entry:

PDB ID : 5fl3

Resolution :2.520 Å

Experimental Method : X-ray

Deposition Date : 2015-10-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Pili retraction protein PilT
ID:	Q5SHF6_THET8
AC:	Q5SHF6
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	39.840
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.203	1299.375

% Hydrophobic	% Polar
35.32	64.68
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	50.37 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
27.3136	27.7931	32.8775

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
N6	O	LEU- 118	2.64	149.4	H-Bond (Ligand Donor)	false
O1B	N	GLY- 143	2.82	163.23	H-Bond (Protein Donor)	false
O2B	N	GLY- 143	3.43	123.19	H-Bond (Protein Donor)	false
O2B	N	SER- 144	2.94	138.24	H-Bond (Protein Donor)	false
O3A	N	GLY- 145	2.76	132.75	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 146	2.87	163.43	H-Bond (Protein Donor)	false
O2B	N	LYS- 146	3.02	168.36	H-Bond (Protein Donor)	false
O3A	N	LYS- 146	3.36	126.18	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 146	2.87	0	Ionic (Protein Cationic)	false
O3B	OG	SER- 147	2.69	166.76	H-Bond (Protein Donor)	false
O3B	N	SER- 147	2.83	165.2	H-Bond (Protein Donor)	false
O2A	OG1	THR- 148	2.6	159.83	H-Bond (Protein Donor)	false
O2A	N	THR- 148	3.1	131.13	H-Bond (Protein Donor)	false
C1'	CD1	LEU- 278	4.14	0	Hydrophobic	false