scPDB - 2i1v entry

Protein Data Bank Entry:

PDB ID : 2i1v

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2006-08-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3
ID:	F263_HUMAN
AC:	Q16875
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.1.105

Chains:

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

Ligand binding site composition:

B-Factor:	42.004
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.130	499.500

% Hydrophobic	% Polar
58.11	41.89
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	72.65 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-9.94652	47.481	9.27059

Binding mode :

What is Poseview ?

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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	ALA- 44	2.53	168.45	H-Bond (Protein Donor)	false
O1B	N	ARG- 45	2.73	155.15	H-Bond (Protein Donor)	false
O3A	N	GLY- 46	2.99	143.83	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 47	2.83	152.74	H-Bond (Protein Donor)	false
O1B	N	LYS- 47	3.08	162.36	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 47	2.83	0	Ionic (Protein Cationic)	false
O2B	NZ	LYS- 47	3.97	0	Ionic (Protein Cationic)	false
O3B	NZ	LYS- 47	3.85	0	Ionic (Protein Cationic)	false
O2B	N	THR- 48	3.07	155.29	H-Bond (Protein Donor)	false
O1A	N	TYR- 49	2.67	149.68	H-Bond (Protein Donor)	false
C5'	CB	TYR- 49	3.76	0	Hydrophobic	false
C2'	CD1	TYR- 49	4.17	0	Hydrophobic	false
C4'	CB	ASN- 163	3.95	0	Hydrophobic	false
N3	ND2	ASN- 163	2.89	152.78	H-Bond (Protein Donor)	false
O3'	OE1	GLU- 166	2.98	162.23	H-Bond (Ligand Donor)	false
C5'	CG2	VAL- 167	3.8	0	Hydrophobic	false
O2B	NZ	LYS- 168	3.96	0	Ionic (Protein Cationic)	false
O3B	NZ	LYS- 168	3.08	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 168	2.89	0	Ionic (Protein Cationic)	false
O3B	NZ	LYS- 168	3.08	126.38	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 168	2.89	156.88	H-Bond (Protein Donor)	false
C5'	CE2	TYR- 424	3.88	0	Hydrophobic	false