scPDB - 4uoc entry

Protein Data Bank Entry:

PDB ID : 4uoc

Resolution :2.460 Å

Experimental Method : X-ray

Deposition Date : 2014-06-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	CinA-like protein
ID:	Q5SHB0_THET8
AC:	Q5SHB0
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	21 %
B	79 %

Ligand binding site composition:

B-Factor:	25.490
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.247	344.250

% Hydrophobic	% Polar
36.27	63.73
According to VolSite

Ligand :

HET Code:	NCN
Formula:	C11H12NO9P
Molecular weight:	333.188 g/mol
DrugBank ID:	DB02382
Buried Surface Area:	74.37 %
Polar Surface area:	175.93 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	2
Rings:	2
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
4.88155	44.7284	-5.16373

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
C4	CB	SER- 269	3.7	0	Hydrophobic	false
C3	CB	LEU- 270	4.05	0	Hydrophobic	false
O7	N	LEU- 270	2.97	124.94	H-Bond (Protein Donor)	false
O2P	N	GLY- 284	3.16	120.99	H-Bond (Protein Donor)	false
O3P	N	GLY- 284	2.82	163.85	H-Bond (Protein Donor)	false
O1P	N	SER- 286	3.26	144.2	H-Bond (Protein Donor)	false
O2P	N	SER- 286	3.2	148.95	H-Bond (Protein Donor)	false
O2P	OG	SER- 286	2.76	169.48	H-Bond (Protein Donor)	false
O1P	OH	TYR- 296	2.67	158.66	H-Bond (Protein Donor)	false
O8	NZ	LYS- 301	3.61	0	Ionic (Protein Cationic)	false
O7	OG1	THR- 340	3.29	164.82	H-Bond (Protein Donor)	false
O8	OG1	THR- 340	2.76	133.85	H-Bond (Protein Donor)	false
O7	N	GLY- 341	2.82	134.26	H-Bond (Protein Donor)	false
O2'	N	ALA- 343	2.99	152.71	H-Bond (Protein Donor)	false
O3'	N	GLY- 344	3.03	143.14	H-Bond (Protein Donor)	false
O3'	O	ASP- 346	2.76	144.36	H-Bond (Ligand Donor)	false
C4'	CB	ASP- 346	4.32	0	Hydrophobic	false
C3	CD2	LEU- 348	4.03	0	Hydrophobic	false
O1P	NH2	ARG- 377	2.82	141.8	H-Bond (Protein Donor)	false
O3P	NH2	ARG- 377	2.87	131.99	H-Bond (Protein Donor)	false
O3P	NH1	ARG- 377	2.85	132.7	H-Bond (Protein Donor)	false
O1P	CZ	ARG- 377	3.96	0	Ionic (Protein Cationic)	false
O3P	CZ	ARG- 377	3.24	0	Ionic (Protein Cationic)	false
O2'	O	HOH- 2067	2.87	139.33	H-Bond (Ligand Donor)	false