scPDB - 1ndc entry

Protein Data Bank Entry:

PDB ID : 1ndc

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 1994-04-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Nucleoside diphosphate kinase, cytosolic
ID:	NDKC_DICDI
AC:	P22887
Organism:	Dictyostelium discoideum
Reign:	Eukaryota
TaxID:	44689
EC Number:	2.7.4.6

Chains:

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

Ligand binding site composition:

B-Factor:	7.857
Number of residues:	27
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.191	411.750

% Hydrophobic	% Polar
55.74	44.26
According to VolSite

Ligand :

HET Code:	TYD
Formula:	C10H13N2O11P2
Molecular weight:	399.165 g/mol
DrugBank ID:	DB03103
Buried Surface Area:	52.84 %
Polar Surface area:	220.27 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	2
Rings:	2
Aromatic rings:	0
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
18.5178	-9.5504	-20.683

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
O3'	NZ	LYS- 16	3.11	133.01	H-Bond (Protein Donor)	false
C5'	CE1	TYR- 56	4.36	0	Hydrophobic	false
O1A	NE2	HIS- 59	3.49	125.17	H-Bond (Protein Donor)	false
C1'	CD1	PHE- 64	3.8	0	Hydrophobic	false
C5M	CE2	PHE- 64	3.74	0	Hydrophobic	false
C5'	CD2	LEU- 68	4.34	0	Hydrophobic	false
C4'	CD1	LEU- 68	3.76	0	Hydrophobic	false
C1'	CD1	LEU- 68	3.85	0	Hydrophobic	false
O2B	CZ	ARG- 92	3.85	0	Ionic (Protein Cationic)	false
O3B	CZ	ARG- 92	3.58	0	Ionic (Protein Cationic)	false
O2B	NH1	ARG- 92	3.06	150.77	H-Bond (Protein Donor)	false
O3B	NH1	ARG- 92	3.44	131.33	H-Bond (Protein Donor)	false
O3B	NH2	ARG- 92	2.87	158.09	H-Bond (Protein Donor)	false
O3A	OG1	THR- 98	3.3	138.14	H-Bond (Protein Donor)	false
O3B	OG1	THR- 98	3.24	160.66	H-Bond (Protein Donor)	false
C3'	CG2	THR- 98	4.24	0	Hydrophobic	false
C5M	CG2	THR- 98	4.02	0	Hydrophobic	false
O1B	CZ	ARG- 109	3.88	0	Ionic (Protein Cationic)	false
O3B	CZ	ARG- 109	3.57	0	Ionic (Protein Cationic)	false
O1B	NH2	ARG- 109	2.98	147.39	H-Bond (Protein Donor)	false
O3B	NH1	ARG- 109	2.81	167.34	H-Bond (Protein Donor)	false
O3B	NH2	ARG- 109	3.45	131.59	H-Bond (Protein Donor)	false
C2'	CG2	VAL- 116	4.19	0	Hydrophobic	false
O3'	ND2	ASN- 119	3.12	162.79	H-Bond (Protein Donor)	false
O1A	MG	MG- 161	2.1	0	Metal Acceptor	false
O2B	MG	MG- 161	2.1	0	Metal Acceptor	false