scPDB - 1ndi entry

Protein Data Bank Entry:

PDB ID : 1ndi

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2002-12-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Carnitine O-acetyltransferase
ID:	CACP_MOUSE
AC:	P47934
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	2.3.1.7

Chains:

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

Ligand binding site composition:

B-Factor:	42.441
Number of residues:	44
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.261	1468.125

% Hydrophobic	% Polar
49.20	50.80
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	43.65 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
31.7355	-5.85808	41.2552

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
C6P	CG	PRO- 349	4	0	Hydrophobic	false
O9A	NZ	LYS- 419	2.66	131.64	H-Bond (Protein Donor)	false
O9A	NZ	LYS- 419	2.66	0	Ionic (Protein Cationic)	false
C1B	CD	LYS- 423	3.85	0	Hydrophobic	false
C4B	CD	LYS- 423	4.43	0	Hydrophobic	false
O9A	NZ	LYS- 423	3.76	0	Ionic (Protein Cationic)	false
O1A	OG	SER- 428	2.9	137	H-Bond (Protein Donor)	false
C1B	CG	PRO- 429	4.28	0	Hydrophobic	false
C4B	CG	PRO- 429	4.39	0	Hydrophobic	false
O1A	N	ASP- 430	2.78	172.5	H-Bond (Protein Donor)	false
C2P	CB	SER- 454	4.47	0	Hydrophobic	false
O9P	N	SER- 456	2.65	150.84	H-Bond (Protein Donor)	false
CDP	CG2	THR- 507	3.38	0	Hydrophobic	false
CEP	CG1	ILE- 511	3.37	0	Hydrophobic	false
C2P	CB	SER- 554	3.97	0	Hydrophobic	false
C2P	CG2	VAL- 556	4.49	0	Hydrophobic	false