scPDB - 1qmg entry

Protein Data Bank Entry:

PDB ID : 1qmg

Resolution :1.600 Å

Experimental Method : X-ray

Deposition Date : 1999-09-28

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, chloroplastic
ID:	ILV5_SPIOL
AC:	Q01292
Organism:	Spinacia oleracea
Reign:	Eukaryota
TaxID:	3562
EC Number:	1.1.1.86

Chains:

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

Ligand binding site composition:

B-Factor:	15.741
Number of residues:	53
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	3
Water Molecules:	6
Cofactors:
Metals:	MN MN

Cavity properties

Ligandability	Volume (Å3)
0.148	621.000

% Hydrophobic	% Polar
41.30	58.70
According to VolSite

Ligand :

HET Code:	APX
Formula:	C15H25N5O17P3
Molecular weight:	640.304 g/mol
DrugBank ID:	DB04497
Buried Surface Area:	63.87 %
Polar Surface area:	381.66 Å2

Number of
H-Bond Acceptors:	20
H-Bond Donors:	7
Rings:	4
Aromatic rings:	1
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
-1.30113	-7.09145	32.6358

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	TRP- 133	2.8	151.97	H-Bond (Protein Donor)	false
O6M	OG	SER- 135	2.51	136.99	H-Bond (Protein Donor)	false
O7M	N	SER- 135	2.96	125.61	H-Bond (Protein Donor)	false
O7M	N	GLN- 136	2.91	172.34	H-Bond (Protein Donor)	false
C5M	CB	GLN- 136	4.44	0	Hydrophobic	false
C1M	CG	GLN- 136	4.14	0	Hydrophobic	false
O2B	NE	ARG- 162	3.39	147.37	H-Bond (Protein Donor)	false
OP1	NH2	ARG- 162	3.15	163.04	H-Bond (Protein Donor)	false
OP2	NE	ARG- 162	3.3	151.02	H-Bond (Protein Donor)	false
OP2	CZ	ARG- 162	3.99	0	Ionic (Protein Cationic)	false
DuAr	CZ	ARG- 162	4	26.9	Pi/Cation	false
OP2	OG	SER- 165	2.65	153.32	H-Bond (Protein Donor)	false
OP3	OG	SER- 167	2.59	156.01	H-Bond (Protein Donor)	false
C5M	CB	LEU- 199	4.02	0	Hydrophobic	false
C4M	CD2	LEU- 199	3.89	0	Hydrophobic	false
C1B	CB	ILE- 200	3.86	0	Hydrophobic	false
C5B	CB	SER- 201	4.35	0	Hydrophobic	false
O4B	N	SER- 201	3.06	146.99	H-Bond (Protein Donor)	false
O3M	OD1	ASP- 202	2.66	158.71	H-Bond (Ligand Donor)	false
O2M	OD2	ASP- 202	2.66	168.64	H-Bond (Ligand Donor)	false
O3M	NE2	GLN- 205	3.12	143.35	H-Bond (Protein Donor)	false
C1M	CB	SER- 225	4.26	0	Hydrophobic	false
C1M	CB	HIS- 226	4.04	0	Hydrophobic	false
C2M	CB	SER- 518	3.88	0	Hydrophobic	false
O6B	OG1	THR- 519	2.7	157.09	H-Bond (Protein Donor)	false
O6B	N	THR- 519	2.91	164.59	H-Bond (Protein Donor)	false
O6M	NH2	ARG- 589	3.47	122.56	H-Bond (Protein Donor)	false
O7B	NH2	ARG- 589	2.74	153.12	H-Bond (Protein Donor)	false
O7B	NH1	ARG- 589	3.01	137.07	H-Bond (Protein Donor)	false
O7B	CZ	ARG- 589	3.3	0	Ionic (Protein Cationic)	false
O3M	O	HOH- 2096	2.89	179.96	H-Bond (Protein Donor)	false
O1N	O	HOH- 2528	2.99	158.86	H-Bond (Ligand Donor)	false
O6B	O	HOH- 2529	2.8	179.98	H-Bond (Protein Donor)	false
O7M	O	HOH- 2530	2.59	180	H-Bond (Protein Donor)	false