scPDB - 2wns entry

Protein Data Bank Entry:

PDB ID : 2wns

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2009-07-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uridine 5'-monophosphate synthase
ID:	UMPS_HUMAN
AC:	P11172
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.4.2.10

Chains:

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

Ligand binding site composition:

B-Factor:	15.357
Number of residues:	32
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.708	1123.875

% Hydrophobic	% Polar
41.14	58.86
According to VolSite

Ligand :

HET Code:	OMP
Formula:	C10H10N2O11P
Molecular weight:	365.167 g/mol
DrugBank ID:	DB02957
Buried Surface Area:	74.98 %
Polar Surface area:	221.46 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	3
Rings:	2
Aromatic rings:	0
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
29.0229	18.3017	26.9145

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
C4'	CD	LYS- 29	4	0	Hydrophobic	false
O71	N	LYS- 29	2.91	176.08	H-Bond (Protein Donor)	false
C1'	CZ	TYR- 37	4.42	0	Hydrophobic	false
N3	O	ILE- 38	2.76	164.29	H-Bond (Ligand Donor)	false
O4	N	ILE- 38	2.84	168.5	H-Bond (Protein Donor)	false
C2'	CB	VAL- 125	4.42	0	Hydrophobic	false
O1P	N	THR- 127	2.83	159.52	H-Bond (Protein Donor)	false
O72	OG1	THR- 127	2.57	164.81	H-Bond (Protein Donor)	false
C5'	CB	THR- 127	4.35	0	Hydrophobic	false
O3P	N	SER- 128	2.98	153.98	H-Bond (Protein Donor)	false
O3P	OG	SER- 128	2.59	148.52	H-Bond (Protein Donor)	false
O1P	N	GLY- 129	2.95	158.94	H-Bond (Protein Donor)	false
O2P	OG	SER- 131	2.52	149.73	H-Bond (Protein Donor)	false
O2P	N	SER- 131	2.89	146.29	H-Bond (Protein Donor)	false
O4	NH1	ARG- 155	2.79	150.5	H-Bond (Protein Donor)	false
O2	O	HOH- 2088	3.12	132.37	H-Bond (Protein Donor)	false