scPDB - 1jki entry

Protein Data Bank Entry:

PDB ID : 1jki

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2001-07-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Inositol-3-phosphate synthase
ID:	INO1_YEAST
AC:	P11986
Organism:	Saccharomyces cerevisiae
Reign:	Eukaryota
TaxID:	559292
EC Number:	5.5.1.4

Chains:

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

Ligand binding site composition:

B-Factor:	35.261
Number of residues:	65
Including
Standard Amino Acids:	62
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.029	702.000

% Hydrophobic	% Polar
30.29	69.71
According to VolSite

Ligand :

HET Code:	NAI
Formula:	C21H27N7O14P2
Molecular weight:	663.425 g/mol
DrugBank ID:	DB00157
Buried Surface Area:	75.24 %
Polar Surface area:	342.9 Å2

Number of
H-Bond Acceptors:	19
H-Bond Donors:	6
Rings:	5
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
17.1304	5.48493	13.5779

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
O2A	N	ASN- 76	2.89	170.64	H-Bond (Protein Donor)	false
O2N	N	ASN- 77	2.74	158.3	H-Bond (Protein Donor)	false
O3B	OD1	ASP- 148	2.92	165.36	H-Bond (Ligand Donor)	false
O2B	OD2	ASP- 148	2.7	162.54	H-Bond (Ligand Donor)	false
N3A	N	ILE- 149	3.43	147.18	H-Bond (Protein Donor)	false
C2B	CG1	ILE- 149	4.32	0	Hydrophobic	false
N1A	OG	SER- 184	2.66	171.98	H-Bond (Protein Donor)	false
N6A	O	ILE- 185	2.54	123.72	H-Bond (Ligand Donor)	false
O3B	NE	ARG- 198	3.19	132.07	H-Bond (Protein Donor)	false
O3B	NH2	ARG- 198	2.96	133.64	H-Bond (Protein Donor)	false
O2B	NE	ARG- 198	2.82	132.56	H-Bond (Protein Donor)	false
C2B	CD	ARG- 198	4.01	0	Hydrophobic	false
C1B	CB	ALA- 245	4.23	0	Hydrophobic	false
O3D	O	ALA- 245	3.05	165.19	H-Bond (Ligand Donor)	false
O1A	ND2	ASN- 246	2.97	135.45	H-Bond (Protein Donor)	false
C1D	CD2	LEU- 321	4.14	0	Hydrophobic	false
C2D	CE	LYS- 369	4.03	0	Hydrophobic	false
O2D	NZ	LYS- 369	3.48	143.85	H-Bond (Protein Donor)	false
C4N	CB	ASP- 438	4.06	0	Hydrophobic	false
C4N	CB	ALA- 442	3.85	0	Hydrophobic	false
O2N	O	HOH- 915	2.71	179.96	H-Bond (Protein Donor)	false