scPDB - 4kqw entry

Protein Data Bank Entry:

PDB ID : 4kqw

Resolution :1.390 Å

Experimental Method : X-ray

Deposition Date : 2013-05-15

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_SLAES
AC:	D0WGK0
Organism:	Slackia exigua
Reign:	Bacteria
TaxID:	649764
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	87 %
B	13 %

Ligand binding site composition:

B-Factor:	13.310
Number of residues:	59
Including
Standard Amino Acids:	52
Non Standard Amino Acids:	2
Water Molecules:	5
Cofactors:
Metals:	MG MG

Cavity properties

Ligandability	Volume (Å3)
0.816	661.500

% Hydrophobic	% Polar
46.43	53.57
According to VolSite

Ligand :

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	58.27 %
Polar Surface area:	405.54 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
-12.2279	1.89773	-14.9665

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	TYR- 35	2.87	165.91	H-Bond (Protein Donor)	false
O1A	N	SER- 37	3	160.48	H-Bond (Protein Donor)	false
O1N	N	GLN- 38	2.9	168.81	H-Bond (Protein Donor)	false
O7N	NE2	GLN- 38	3.06	171.72	H-Bond (Protein Donor)	false
C3N	CG	GLN- 38	3.4	0	Hydrophobic	false
O2B	NH2	ARG- 58	3.14	146.5	H-Bond (Protein Donor)	false
O1X	NH2	ARG- 58	3.32	140.66	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 58	3.49	178.85	Pi/Cation	false
O1X	OG	SER- 61	2.68	166.93	H-Bond (Protein Donor)	false
O2X	OG	SER- 63	2.5	158.23	H-Bond (Protein Donor)	false
C4D	CD2	LEU- 90	3.85	0	Hydrophobic	false
C1B	CG1	VAL- 91	3.84	0	Hydrophobic	false
O3D	OD1	ASP- 93	2.65	161.13	H-Bond (Ligand Donor)	false
O2D	OD2	ASP- 93	2.7	163.2	H-Bond (Ligand Donor)	false
O3D	NE2	GLN- 96	3.11	137.07	H-Bond (Protein Donor)	false
C2D	CB	HIS- 118	4.17	0	Hydrophobic	false
O7N	N	GLY- 144	2.86	135.27	H-Bond (Protein Donor)	false
N7N	O	SER- 260	2.9	164.29	H-Bond (Ligand Donor)	false
C2D	CB	SER- 262	4.06	0	Hydrophobic	false
O3D	O	HOH- 501	2.8	179.98	H-Bond (Protein Donor)	false
O1N	O	HOH- 507	2.74	161.65	H-Bond (Protein Donor)	false
O1X	O	HOH- 531	2.79	179.95	H-Bond (Protein Donor)	false