scPDB - 1khe entry

Protein Data Bank Entry:

PDB ID : 1khe

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2001-11-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Phosphoenolpyruvate carboxykinase, cytosolic [GTP]
ID:	PCKGC_HUMAN
AC:	P35558
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	4.1.1.32

Chains:

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

Ligand binding site composition:

B-Factor:	8.317
Number of residues:	39
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	2
Water Molecules:	2
Cofactors:
Metals:	MN MN

Cavity properties

Ligandability	Volume (Å3)
0.351	502.875

% Hydrophobic	% Polar
48.99	51.01
According to VolSite

Ligand :

HET Code:	GCP
Formula:	C11H14N5O13P3
Molecular weight:	517.176 g/mol
DrugBank ID:	DB03725
Buried Surface Area:	62.43 %
Polar Surface area:	326.33 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
39.6092	37.3505	33.9943

Binding mode :

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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
O2A	N	ALA- 287	3.21	121.33	H-Bond (Protein Donor)	false
O3A	N	GLY- 289	2.91	142.79	H-Bond (Protein Donor)	false
O5'	N	GLY- 289	3.26	121.22	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 290	2.81	151.16	H-Bond (Protein Donor)	false
O1B	N	LYS- 290	2.81	157.8	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 290	2.68	144.79	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 290	2.81	0	Ionic (Protein Cationic)	false
O1B	NZ	LYS- 290	2.68	0	Ionic (Protein Cationic)	false
O2B	N	THR- 291	2.97	160.56	H-Bond (Protein Donor)	false
C3B	CG2	VAL- 335	4.23	0	Hydrophobic	false
O2G	NH1	ARG- 405	3.4	139.61	H-Bond (Protein Donor)	false
O2G	NH2	ARG- 405	3.12	157.62	H-Bond (Protein Donor)	false
O3G	NH1	ARG- 405	2.73	153.42	H-Bond (Protein Donor)	false
O2G	CZ	ARG- 405	3.7	0	Ionic (Protein Cationic)	false
O3G	CZ	ARG- 405	3.85	0	Ionic (Protein Cationic)	false
O4'	NH2	ARG- 436	3.22	126.76	H-Bond (Protein Donor)	false
C1'	CE2	PHE- 517	4.22	0	Hydrophobic	false
O6	N	PHE- 530	2.78	164.47	H-Bond (Protein Donor)	false
C2'	CE2	PHE- 530	4.05	0	Hydrophobic	false
O6	ND2	ASN- 533	3.04	143.15	H-Bond (Protein Donor)	false
O3G	MN	MN- 701	2.18	0	Metal Acceptor	false
O2B	MN	MN- 701	2.06	0	Metal Acceptor	false
O1G	MN	MN- 702	2.13	0	Metal Acceptor	false
O2G	O	HOH- 784	2.78	179.99	H-Bond (Protein Donor)	false