scPDB - 4ien entry

Protein Data Bank Entry:

PDB ID : 4ien

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2012-12-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Putative acyl-CoA hydrolase
ID:	A1KUS8_NEIMF
AC:	A1KUS8
Organism:	Neisseria meningitidis serogroup C / serotype 2a
Reign:	Bacteria
TaxID:	272831
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	55 %
B	45 %

Ligand binding site composition:

B-Factor:	25.298
Number of residues:	44
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	1
Water Molecules:	5
Cofactors:
Metals:	CL

Cavity properties

Ligandability	Volume (Å3)
1.074	1086.750

% Hydrophobic	% Polar
49.07	50.93
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	53.12 %
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
31.7629	-10.2674	30.1051

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
S1P	CG1	VAL- 29	4.09	0	Hydrophobic	false
S1P	CD2	LEU- 34	3.53	0	Hydrophobic	false
CDP	CG2	VAL- 55	3.8	0	Hydrophobic	false
C6P	CG2	VAL- 55	3.92	0	Hydrophobic	false
N4P	O	THR- 56	3.04	166.42	H-Bond (Ligand Donor)	false
C1B	CD2	LEU- 57	3.64	0	Hydrophobic	false
CDP	CD1	LEU- 57	4.43	0	Hydrophobic	false
N8P	O	PHE- 64	2.87	131.28	H-Bond (Ligand Donor)	false
C6P	CB	PHE- 64	4.29	0	Hydrophobic	false
C2P	CG	PHE- 64	3.74	0	Hydrophobic	false
N7A	NZ	LYS- 65	2.72	146.76	H-Bond (Protein Donor)	false
O4A	NZ	LYS- 65	3.39	162.25	H-Bond (Protein Donor)	false
O4A	NZ	LYS- 65	3.39	0	Ionic (Protein Cationic)	false
S1P	CD1	ILE- 68	4.35	0	Hydrophobic	false
O8A	N	ARG- 85	2.92	139.04	H-Bond (Protein Donor)	false
O8A	N	THR- 86	3.43	136.68	H-Bond (Protein Donor)	false
O9A	OG1	THR- 86	2.82	170.64	H-Bond (Protein Donor)	false
O9A	N	THR- 86	3.04	156.88	H-Bond (Protein Donor)	false
O3B	OG	SER- 87	3.5	130.5	H-Bond (Protein Donor)	false
O8A	OG	SER- 87	2.58	163.1	H-Bond (Protein Donor)	false
O8A	N	SER- 87	3.22	136.9	H-Bond (Protein Donor)	false
C4B	CB	SER- 87	4.39	0	Hydrophobic	false
C4B	CG2	VAL- 115	4.24	0	Hydrophobic	false
C5B	CG1	VAL- 115	4.46	0	Hydrophobic	false
CDP	CB	VAL- 115	3.9	0	Hydrophobic	false
C5B	CG	PRO- 122	4.39	0	Hydrophobic	false
CCP	CG	PRO- 122	4.24	0	Hydrophobic	false
CEP	CG	PRO- 122	4.07	0	Hydrophobic	false
O2B	NH1	ARG- 146	3.37	120.66	H-Bond (Protein Donor)	false
O2B	NH2	ARG- 146	3.19	124.14	H-Bond (Protein Donor)	false
O3B	NH2	ARG- 146	3.49	151.15	H-Bond (Protein Donor)	false
O7A	NH2	ARG- 146	2.98	132.08	H-Bond (Protein Donor)	false
N1A	OG	SER- 149	2.78	154.17	H-Bond (Protein Donor)	false
O5P	O	HOH- 302	2.92	133.57	H-Bond (Protein Donor)	false
O5P	O	HOH- 305	2.71	179.98	H-Bond (Protein Donor)	false