scPDB - 1q3g entry

Protein Data Bank Entry:

PDB ID : 1q3g

Resolution :2.650 Å

Experimental Method : X-ray

Deposition Date : 2003-07-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	UDP-N-acetylglucosamine 1-carboxyvinyltransferase
ID:	MURA_ENTCC
AC:	P33038
Organism:	Enterobacter cloacae subsp. cloacae
Reign:	Bacteria
TaxID:	716541
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	26.066
Number of residues:	50
Including
Standard Amino Acids:	48
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.823	1485.000

% Hydrophobic	% Polar
39.77	60.23
According to VolSite

Ligand :

HET Code:	UDA
Formula:	C20H27N3O23P3
Molecular weight:	770.356 g/mol
DrugBank ID:	DB04174
Buried Surface Area:	63.61 %
Polar Surface area:	437.05 Å2

Number of
H-Bond Acceptors:	23
H-Bond Donors:	6
Rings:	3
Aromatic rings:	0
Anionic atoms:	5
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	15

Mass center Coordinates

X	Y	Z
-10.2951	56.7258	52.8355

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
O15	NZ	LYS- 22	2.95	165.49	H-Bond (Protein Donor)	false
O18	NZ	LYS- 22	3.05	153.34	H-Bond (Protein Donor)	false
O15	NZ	LYS- 22	2.95	0	Ionic (Protein Cationic)	false
O18	NZ	LYS- 22	3.05	0	Ionic (Protein Cationic)	false
O21	ND2	ASN- 23	3.36	125.6	H-Bond (Protein Donor)	false
C8	CD1	LEU- 26	3.96	0	Hydrophobic	false
C8	CB	ALA- 92	4.43	0	Hydrophobic	false
C8	CH2	TRP- 95	3.68	0	Hydrophobic	false
C19	CD1	ILE- 117	4.17	0	Hydrophobic	false
O10	NH2	ARG- 120	2.9	169.84	H-Bond (Protein Donor)	false
O16	NH1	ARG- 120	3.46	129.66	H-Bond (Protein Donor)	false
O16	NH2	ARG- 120	2.94	149.28	H-Bond (Protein Donor)	false
O17	NH1	ARG- 120	3.11	168.69	H-Bond (Protein Donor)	false
O10	CZ	ARG- 120	3.83	0	Ionic (Protein Cationic)	false
O16	CZ	ARG- 120	3.61	0	Ionic (Protein Cationic)	false
N1	OD1	ASP- 123	2.7	150.05	H-Bond (Ligand Donor)	false
O1	N	LEU- 124	2.71	131.78	H-Bond (Protein Donor)	false
O2	NZ	LYS- 160	3.33	133.1	H-Bond (Protein Donor)	false
C2	CD	LYS- 160	4.12	0	Hydrophobic	false
O6	OG	SER- 162	2.64	171.36	H-Bond (Protein Donor)	false
O5	N	VAL- 163	2.77	159.29	H-Bond (Protein Donor)	false
C10	CB	VAL- 163	4.19	0	Hydrophobic	false
C17	CG2	VAL- 163	4.45	0	Hydrophobic	false
O6	N	GLY- 164	3.31	147.83	H-Bond (Protein Donor)	false
O9	N	GLY- 164	3	120.68	H-Bond (Protein Donor)	false
C17	CG2	THR- 304	3.86	0	Hydrophobic	false
O14	O	ILE- 327	2.64	160.22	H-Bond (Ligand Donor)	false
C17	CG2	ILE- 327	4.47	0	Hydrophobic	false
C12	CG2	ILE- 327	3.77	0	Hydrophobic	false
C20	CE1	PHE- 328	4.49	0	Hydrophobic	false
C16	CZ	PHE- 328	4.15	0	Hydrophobic	false
C17	CE1	PHE- 328	4.3	0	Hydrophobic	false
C15	CE2	PHE- 328	4.05	0	Hydrophobic	false
O19	NH2	ARG- 331	3.08	160.61	H-Bond (Protein Donor)	false
O18	CZ	ARG- 371	3.35	0	Ionic (Protein Cationic)	false
O19	CZ	ARG- 371	3.75	0	Ionic (Protein Cationic)	false
O18	NH2	ARG- 371	2.73	137.83	H-Bond (Protein Donor)	false
O18	NE	ARG- 371	3.22	126.56	H-Bond (Protein Donor)	false
O19	NE	ARG- 371	2.93	174.56	H-Bond (Protein Donor)	false
O15	NH1	ARG- 397	2.73	161.81	H-Bond (Protein Donor)	false
O15	NH2	ARG- 397	3.38	129.3	H-Bond (Protein Donor)	false
O17	NH2	ARG- 397	3.32	147.42	H-Bond (Protein Donor)	false
O15	CZ	ARG- 397	3.49	0	Ionic (Protein Cationic)	false