scPDB - 3qmn entry

Protein Data Bank Entry:

PDB ID : 3qmn

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2011-02-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Holo-[acyl-carrier-protein] synthase
ID:	ACPS_VIBCH
AC:	Q9KPB6
Organism:	Vibrio cholerae serotype O1
Reign:	Bacteria
TaxID:	243277
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
K	48 %
L	41 %
Q	11 %

Ligand binding site composition:

B-Factor:	22.026
Number of residues:	50
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	3
Water Molecules:	3
Cofactors:
Metals:	CL CA CA

Cavity properties

Ligandability	Volume (Å3)
0.183	1026.000

% Hydrophobic	% Polar
30.92	69.08
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	61.56 %
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
3.57515	40.9835	44.3169

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
S1P	CE1	PHE- 26	4.05	0	Hydrophobic	false
O5P	NH1	ARG- 29	2.73	139.75	H-Bond (Protein Donor)	false
O5P	NH2	ARG- 29	2.69	142.4	H-Bond (Protein Donor)	false
S1P	CD1	ILE- 30	4.2	0	Hydrophobic	false
O8A	NZ	LYS- 51	2.73	146.66	H-Bond (Protein Donor)	false
O8A	NZ	LYS- 51	2.73	0	Ionic (Protein Cationic)	false
S1P	CE1	PHE- 53	3.98	0	Hydrophobic	false
CEP	CG	GLU- 57	4.14	0	Hydrophobic	false
C1B	CD	LYS- 61	4.34	0	Hydrophobic	false
CDP	CG	LYS- 61	4.18	0	Hydrophobic	false
O2A	NZ	LYS- 61	2.78	173.94	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 61	2.78	0	Ionic (Protein Cationic)	false
N6A	O	GLY- 64	3	155.03	H-Bond (Ligand Donor)	false
CEP	CG1	ILE- 67	4.19	0	Hydrophobic	false
C6P	CB	ILE- 67	4.08	0	Hydrophobic	false
OAP	N	ILE- 67	2.98	144.14	H-Bond (Protein Donor)	false
N8P	O	ILE- 67	3.4	146.59	H-Bond (Ligand Donor)	false
C6P	CE2	PHE- 73	4.13	0	Hydrophobic	false
O9A	NE2	HIS- 80	2.75	167.51	H-Bond (Protein Donor)	false
N6A	O	LEU- 83	2.98	138.06	H-Bond (Ligand Donor)	false
C2B	CG	PRO- 86	4.21	0	Hydrophobic	false
C2P	CG	GLN- 102	4.33	0	Hydrophobic	false
O2A	OG	SER- 111	2.83	177.92	H-Bond (Protein Donor)	false
O1A	N	ASP- 112	3.31	163.93	H-Bond (Protein Donor)	false
O4A	O	HOH- 1063	2.55	179.95	H-Bond (Protein Donor)	false
O1A	CA	CA- 2528	2.43	0	Metal Acceptor	false
O2A	CA	CA- 2529	2.47	0	Metal Acceptor	false