scPDB - 3ulk entry

Protein Data Bank Entry:

PDB ID : 3ulk

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2011-11-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Ketol-acid reductoisomerase (NADP(+))
ID:	ILVC_ECOLI
AC:	P05793
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	28.148
Number of residues:	48
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	1
Water Molecules:	5
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.557	874.125

% Hydrophobic	% Polar
34.36	65.64
According to VolSite

Ligand :

HET Code:	NDP
Formula:	C21H26N7O17P3
Molecular weight:	741.389 g/mol
DrugBank ID:	DB02338
Buried Surface Area:	52.23 %
Polar Surface area:	404.9 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	5
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
8.06348	43.7456	65.4459

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
O3B	N	CYS- 45	3.13	160.13	H-Bond (Protein Donor)	false
O1A	N	ALA- 47	3	154.29	H-Bond (Protein Donor)	false
O1N	N	GLN- 48	2.83	168.36	H-Bond (Protein Donor)	false
C5D	CB	GLN- 48	4.3	0	Hydrophobic	false
C3N	CG	GLN- 48	3.93	0	Hydrophobic	false
O2B	NH2	ARG- 68	3.34	145.89	H-Bond (Protein Donor)	false
O1X	NH2	ARG- 68	3.28	149.97	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 68	3.44	178.43	Pi/Cation	false
O1X	NH2	ARG- 76	2.81	153.34	H-Bond (Protein Donor)	false
O1X	CZ	ARG- 76	3.82	0	Ionic (Protein Cationic)	false
C4D	CD2	LEU- 105	3.81	0	Hydrophobic	false
C1B	CG2	THR- 106	3.7	0	Hydrophobic	false
O3D	OD1	ASP- 108	2.61	137.85	H-Bond (Ligand Donor)	false
O3D	OD2	ASP- 108	3.34	125.93	H-Bond (Ligand Donor)	false
O2D	OD1	ASP- 108	3.44	137.95	H-Bond (Ligand Donor)	false
O2D	OD2	ASP- 108	2.5	148.65	H-Bond (Ligand Donor)	false
C2D	CB	HIS- 132	4.48	0	Hydrophobic	false
O1N	O	HOH- 515	2.69	157.48	H-Bond (Protein Donor)	false
O3D	O	HOH- 597	3	156.71	H-Bond (Protein Donor)	false
O1X	O	HOH- 766	2.87	179.97	H-Bond (Protein Donor)	false