scPDB - 1hv9 entry

Protein Data Bank Entry:

PDB ID : 1hv9

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2001-01-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Bifunctional protein GlmU
ID:	GLMU_ECOLI
AC:	P0ACC7
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	19.306
Number of residues:	49
Including
Standard Amino Acids:	49
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.677	1184.625

% Hydrophobic	% Polar
33.62	66.38
According to VolSite

Ligand :

HET Code:	UD1
Formula:	C17H25N3O17P2
Molecular weight:	605.338 g/mol
DrugBank ID:	DB03397
Buried Surface Area:	71.19 %
Polar Surface area:	325.69 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	7
Rings:	3
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
14.2361	25.9715	492.657

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
C1B	CB	LEU- 11	3.71	0	Hydrophobic	false
C4B	CB	LEU- 11	4.47	0	Hydrophobic	false
O3B	O	LEU- 11	2.81	137.08	H-Bond (Ligand Donor)	false
O2	N	ALA- 13	2.91	145.16	H-Bond (Protein Donor)	false
O2'	N	GLY- 14	3.13	149.84	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 25	2.96	139.87	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 25	2.96	0	Ionic (Protein Cationic)	false
N3	OE1	GLN- 76	2.74	170.3	H-Bond (Ligand Donor)	false
O4	NE2	GLN- 76	2.94	133.63	H-Bond (Protein Donor)	false
O4	N	GLY- 81	3.32	144.77	H-Bond (Protein Donor)	false
O7'	OG1	THR- 82	2.93	153.65	H-Bond (Protein Donor)	false
C5B	CG2	THR- 82	3.99	0	Hydrophobic	false
C1'	CE1	TYR- 103	3.67	0	Hydrophobic	false
C4B	CG	TYR- 103	3.73	0	Hydrophobic	false
C5B	CD1	TYR- 103	3.72	0	Hydrophobic	false
O7'	OH	TYR- 103	2.8	126.79	H-Bond (Protein Donor)	false
C6'	CD2	TYR- 139	3.45	0	Hydrophobic	false
O4'	N	GLY- 140	2.9	156.79	H-Bond (Protein Donor)	false
C8'	CG	GLU- 154	4.14	0	Hydrophobic	false
N2'	OE2	GLU- 154	2.81	137.67	H-Bond (Ligand Donor)	false
O3'	OE2	GLU- 154	3.31	142.28	H-Bond (Ligand Donor)	false
O3'	OE1	GLU- 154	2.81	140.99	H-Bond (Ligand Donor)	false
C4'	CB	ASN- 169	4.42	0	Hydrophobic	false
O3'	ND2	ASN- 169	3.21	153.26	H-Bond (Protein Donor)	false
O4'	O	ASN- 169	2.55	171.81	H-Bond (Ligand Donor)	false
C8'	CD2	TYR- 197	3.84	0	Hydrophobic	false
C8'	CG2	THR- 199	3.84	0	Hydrophobic	false
O2B	ND2	ASN- 227	2.84	156.75	H-Bond (Protein Donor)	false