scPDB - 4uz6 entry

Protein Data Bank Entry:

PDB ID : 4uz6

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2014-09-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Palmitoleoyl-protein carboxylesterase NOTUM
ID:	NOTUM_HUMAN
AC:	Q6P988
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	38 %
B	62 %

Ligand binding site composition:

B-Factor:	39.360
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.551	1002.375

% Hydrophobic	% Polar
41.41	58.59
According to VolSite

Ligand :

HET Code:	SCR
Formula:	C12H14O35S8
Molecular weight:	974.739 g/mol
DrugBank ID:	DB01901
Buried Surface Area:	41.81 %
Polar Surface area:	626.17 Å2

Number of
H-Bond Acceptors:	35
H-Bond Donors:	0
Rings:	2
Aromatic rings:	0
Anionic atoms:	8
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	21

Mass center Coordinates

X	Y	Z
-5.61895	-1.92302	58.0059

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
O23	CZ	ARG- 119	3.89	0	Ionic (Protein Cationic)	false
O54	CZ	ARG- 119	3.53	0	Ionic (Protein Cationic)	false
O83	CZ	ARG- 119	3.25	0	Ionic (Protein Cationic)	false
O53	NE	ARG- 119	3.33	147.99	H-Bond (Protein Donor)	false
O54	NH2	ARG- 119	3.26	132.77	H-Bond (Protein Donor)	false
O54	NE	ARG- 119	2.95	144.83	H-Bond (Protein Donor)	false
O81	NH2	ARG- 119	3.25	136.55	H-Bond (Protein Donor)	false
O83	NH2	ARG- 119	2.66	154.99	H-Bond (Protein Donor)	false
O83	NH1	ARG- 119	3.02	134.24	H-Bond (Protein Donor)	false
O3	NZ	LYS- 224	3.29	123.62	H-Bond (Protein Donor)	false
O34	NZ	LYS- 224	2.71	127.27	H-Bond (Protein Donor)	false
O42	NZ	LYS- 224	2.95	136.67	H-Bond (Protein Donor)	false
O34	NZ	LYS- 224	2.71	0	Ionic (Protein Cationic)	false
O42	NZ	LYS- 224	2.95	0	Ionic (Protein Cationic)	false
C2	CD	LYS- 224	4.22	0	Hydrophobic	false
O32	NZ	LYS- 272	2.88	0	Ionic (Protein Cationic)	false
O44	NZ	LYS- 272	2.77	0	Ionic (Protein Cationic)	false
O92	NZ	LYS- 272	3.9	0	Ionic (Protein Cationic)	false
O4	NZ	LYS- 272	3.18	148.19	H-Bond (Protein Donor)	false
O72	O	HOH- 2069	2.84	179.95	H-Bond (Protein Donor)	false