scPDB - 2c43 entry

Protein Data Bank Entry:

PDB ID : 2c43

Resolution :1.930 Å

Experimental Method : X-ray

Deposition Date : 2005-10-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	L-aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase
ID:	ADPPT_HUMAN
AC:	Q9NRN7
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.8

Chains:

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

Ligand binding site composition:

B-Factor:	13.272
Number of residues:	46
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.027	364.500

% Hydrophobic	% Polar
40.74	59.26
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	63.52 %
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
-31.5516	8.05948	-5.81725

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
O7A	CZ	ARG- 57	3.89	0	Ionic (Protein Cationic)	false
O8A	CZ	ARG- 57	3.53	0	Ionic (Protein Cationic)	false
O9A	CZ	ARG- 57	3.61	0	Ionic (Protein Cationic)	false
O8A	CZ	ARG- 96	3.43	0	Ionic (Protein Cationic)	false
O8A	NH2	ARG- 96	2.75	160.21	H-Bond (Protein Donor)	false
O8A	NH1	ARG- 96	3.22	133.9	H-Bond (Protein Donor)	false
N6A	O	LYS- 99	2.91	147.96	H-Bond (Ligand Donor)	false
C2B	CG	PRO- 102	3.9	0	Hydrophobic	false
N3A	ND2	ASN- 118	3.12	143.24	H-Bond (Protein Donor)	false
C4B	CG1	ILE- 119	4.34	0	Hydrophobic	false
O2A	OG	SER- 120	2.78	165.7	H-Bond (Protein Donor)	false
O9A	NE2	HIS- 121	2.74	172.07	H-Bond (Protein Donor)	false
O1A	N	HIS- 121	2.97	177.11	H-Bond (Protein Donor)	false
C2P	CD	LYS- 161	4.32	0	Hydrophobic	false
S1P	CB	LYS- 161	4.19	0	Hydrophobic	false
S1P	CZ	PHE- 162	3.82	0	Hydrophobic	false
C2P	CE2	TRP- 187	3.61	0	Hydrophobic	false
S1P	CD2	TRP- 187	3.85	0	Hydrophobic	false
S1P	CB	LYS- 190	3.99	0	Hydrophobic	false
O2A	NZ	LYS- 195	2.97	155.22	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 195	2.97	0	Ionic (Protein Cationic)	false
CEP	CG	LYS- 195	3.47	0	Hydrophobic	false
N6A	O	GLY- 198	3.49	150.54	H-Bond (Ligand Donor)	false
N8P	O	GLY- 200	3.18	125.25	H-Bond (Ligand Donor)	false
CAP	CD2	LEU- 201	4.25	0	Hydrophobic	false
C6P	CD2	LEU- 201	4.34	0	Hydrophobic	false
C2P	CD1	LEU- 205	3.75	0	Hydrophobic	false
O2A	MG	MG- 1317	2.38	0	Metal Acceptor	false
O4A	MG	MG- 1317	2.22	0	Metal Acceptor	false
O2B	O	HOH- 2062	3.21	179.97	H-Bond (Protein Donor)	false