scPDB - 2aa3 entry

Protein Data Bank Entry:

PDB ID : 2aa3

Resolution :2.050 Å

Experimental Method : X-ray

Deposition Date : 2005-07-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	L-lactate dehydrogenase
ID:	Q4PRK9_PLAVI
AC:	Q4PRK9
Organism:	Plasmodium vivax
Reign:	Eukaryota
TaxID:	5855
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	20.689
Number of residues:	44
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.215	1417.500

% Hydrophobic	% Polar
43.57	56.43
According to VolSite

Ligand :

HET Code:	AP0
Formula:	C22H30N6O14P2
Molecular weight:	664.453 g/mol
DrugBank ID:	-
Buried Surface Area:	59.86 %
Polar Surface area:	320.04 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
7.48643	-22.3586	34.3649

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
O1A	N	MET- 30	2.95	168.61	H-Bond (Protein Donor)	false
C5N	CD1	ILE- 31	4.07	0	Hydrophobic	false
C5D	CD1	ILE- 31	4.13	0	Hydrophobic	false
O2N	N	ILE- 31	2.89	172.13	H-Bond (Protein Donor)	false
O2B	OD1	ASP- 53	2.72	161.5	H-Bond (Ligand Donor)	false
O3B	OD2	ASP- 53	2.74	172.79	H-Bond (Ligand Donor)	false
C5D	CB	THR- 97	3.89	0	Hydrophobic	false
C1B	CB	ALA- 98	4.48	0	Hydrophobic	false
N6A	OE1	GLU- 122	3.47	163.31	H-Bond (Ligand Donor)	false
C8N	CG1	VAL- 138	4.35	0	Hydrophobic	false
C3N	CG1	VAL- 138	4.11	0	Hydrophobic	false
O2D	ND2	ASN- 140	2.76	141.9	H-Bond (Protein Donor)	false
O3D	N	ASN- 140	3.23	169.28	H-Bond (Protein Donor)	false
C8N	CG1	VAL- 142	3.62	0	Hydrophobic	false
C8N	CD2	LEU- 163	3.93	0	Hydrophobic	false
C3N	CD2	LEU- 163	4.11	0	Hydrophobic	false
C4N	CD2	LEU- 167	3.71	0	Hydrophobic	false
C5N	CG	PRO- 250	3.99	0	Hydrophobic	false
O2N	O	HOH- 1461	2.8	159.14	H-Bond (Protein Donor)	false