scPDB - 4aj2 entry

Protein Data Bank Entry:

PDB ID : 4aj2

Resolution :1.750 Å

Experimental Method : X-ray

Deposition Date : 2012-02-15

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 A chain
ID:	LDHA_RAT
AC:	P04642
Organism:	Rattus norvegicus
Reign:	Eukaryota
TaxID:	10116
EC Number:	1.1.1.27

Chains:

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

Ligand binding site composition:

B-Factor:	24.642
Number of residues:	14
Including
Standard Amino Acids:	14
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.159	253.125

% Hydrophobic	% Polar
61.33	38.67
According to VolSite

Ligand :

HET Code:	52C
Formula:	C7H4ClN4
Molecular weight:	179.586 g/mol
DrugBank ID:	-
Buried Surface Area:	59.5 %
Polar Surface area:	52.77 Å2

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

Mass center Coordinates

X	Y	Z
24.2038	-5.79267	-0.8725

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
CL1	CG1	VAL- 25	3.83	0	Hydrophobic	false
CL1	CG1	VAL- 50	3.95	0	Hydrophobic	false
CL1	CG1	VAL- 52	3.83	0	Hydrophobic	false
C2	CG2	VAL- 52	4.11	0	Hydrophobic	false
C5	CG1	VAL- 52	3.42	0	Hydrophobic	false
N8	OH	TYR- 82	2.82	144.63	H-Bond (Protein Donor)	false
CL1	CZ	TYR- 82	4	0	Hydrophobic	false
C3	CB	ALA- 95	3.74	0	Hydrophobic	false
C1	CG2	ILE- 115	3.47	0	Hydrophobic	false
C3	CD1	ILE- 119	4.42	0	Hydrophobic	false
C4	CG1	ILE- 119	4.06	0	Hydrophobic	false
C5	CG1	ILE- 119	3.83	0	Hydrophobic	false
N9	ND2	ASN- 122	3.21	143.08	H-Bond (Protein Donor)	false