scPDB - 1m51 entry

Protein Data Bank Entry:

PDB ID : 1m51

Resolution :2.250 Å

Experimental Method : X-ray

Deposition Date : 2002-07-06

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:	14.291
Number of residues:	25
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.350	860.625

% Hydrophobic	% Polar
43.92	56.08
According to VolSite

Ligand :

HET Code:	TSX
Formula:	C21H25N5O3
Molecular weight:	395.455 g/mol
DrugBank ID:	DB03267
Buried Surface Area:	50.97 %
Polar Surface area:	98.4 Å2

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

Mass center Coordinates

X	Y	Z
37.5934	43.8678	33.8534

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
O13	ND2	ASN- 292	3.02	155.69	H-Bond (Protein Donor)	false
C31	CB	ASN- 292	3.96	0	Hydrophobic	false
C14	CD2	PHE- 517	3.99	0	Hydrophobic	false
C42	CE2	PHE- 517	3.81	0	Hydrophobic	false
C21	CD1	PHE- 525	3.38	0	Hydrophobic	false
C22	CB	PHE- 525	3.77	0	Hydrophobic	false
C31	CD2	PHE- 530	4.36	0	Hydrophobic	false
C41	CZ	PHE- 530	3.87	0	Hydrophobic	false
O12	N	PHE- 530	3.04	162.79	H-Bond (Protein Donor)	false
O12	ND2	ASN- 533	2.82	144.86	H-Bond (Protein Donor)	false
N9	O	HOH- 1023	2.66	162.89	H-Bond (Ligand Donor)	false