scPDB - 4nd2 entry

Protein Data Bank Entry:

PDB ID : 4nd2

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2013-10-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Lactate dehydrogenase, adjacent gene encodes predicted malate dehydrogenase
ID:	Q5CYZ2_CRYPI
AC:	Q5CYZ2
Organism:	Cryptosporidium parvum
Reign:	Eukaryota
TaxID:	353152
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	27.190
Number of residues:	49
Including
Standard Amino Acids:	47
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.128	742.500

% Hydrophobic	% Polar
45.00	55.00
According to VolSite

Ligand :

HET Code:	A3D
Formula:	C22H27N6O14P2
Molecular weight:	661.429 g/mol
DrugBank ID:	DB03363
Buried Surface Area:	63.86 %
Polar Surface area:	317.52 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
-1.29307	37.9551	74.3865

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
O1A	N	GLN- 31	2.95	173.96	H-Bond (Protein Donor)	false
O2N	N	ILE- 32	3.04	174.69	H-Bond (Protein Donor)	false
C5D	CD1	ILE- 32	4.29	0	Hydrophobic	false
C5N	CD1	ILE- 32	3.64	0	Hydrophobic	false
O3B	OD2	ASP- 53	2.78	166.83	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 53	2.66	162.48	H-Bond (Ligand Donor)	false
O2B	OD2	ASP- 53	3.35	133.93	H-Bond (Ligand Donor)	false
C5D	CB	THR- 97	4.28	0	Hydrophobic	false
C5B	CB	SER- 99	4.31	0	Hydrophobic	false
C3D	CB	SER- 99	3.58	0	Hydrophobic	false
O4B	N	SER- 99	3.34	155.02	H-Bond (Protein Donor)	false
O3D	OG	SER- 99	2.82	162.76	H-Bond (Ligand Donor)	false
C3N	CG2	ILE- 138	4.08	0	Hydrophobic	false
O3D	N	ASN- 140	3.34	167.44	H-Bond (Protein Donor)	false
O2D	ND2	ASN- 140	2.85	152.67	H-Bond (Protein Donor)	false
C2D	CB	ASN- 140	4.4	0	Hydrophobic	false
C8N	CG	LEU- 142	3.87	0	Hydrophobic	false
C3N	CE	MET- 163	4.3	0	Hydrophobic	false
C8N	CE	MET- 163	4.14	0	Hydrophobic	false
C4N	CD2	LEU- 167	4.07	0	Hydrophobic	false
C4N	CG	PRO- 250	3.59	0	Hydrophobic	false
O2N	O	HOH- 508	2.73	179.97	H-Bond (Protein Donor)	false