FMO DATABASE

FMODB ID: 6YZ5Z

Calculation Name: 3CUQ-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3CUQ

Chain ID: C

ChEMBL ID:

UniProt ID: Q96H20

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	173
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1842364.548555
FMO2-HF: Nuclear repulsion	1771194.149045
FMO2-HF: Total energy	-71170.399509
FMO2-MP2: Total energy	-71379.613395

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(C:4:SER)

Summations of interaction energy for fragment #1(C:4:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.1	0.614	0.003	-0.723	-0.994	0.002

Interaction energy analysis for fragmet #1(C:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.016

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	C	6	GLU	-1	-0.763	-0.835	3.798	-4.161	-2.635	-0.003	-0.671	-0.852	0.002
4	C	7	TRP	0	-0.022	-0.009	6.069	0.727	0.727	0.000	0.000	0.000	0.000
5	C	8	PRO	0	0.022	0.018	9.778	0.007	0.007	0.000	0.000	0.000	0.000
6	C	9	TRP	0	0.033	-0.007	12.271	0.097	0.097	0.000	0.000	0.000	0.000
7	C	10	GLN	0	0.032	0.009	14.824	-0.005	-0.005	0.000	0.000	0.000	0.000
8	C	11	TYR	0	0.008	-0.014	13.420	0.045	0.045	0.000	0.000	0.000	0.000
9	C	12	ARG	1	0.782	0.852	9.635	1.264	1.264	0.000	0.000	0.000	0.000
10	C	13	PHE	0	0.035	0.017	16.776	0.043	0.043	0.000	0.000	0.000	0.000
11	C	14	PRO	0	0.025	0.004	20.222	0.013	0.013	0.000	0.000	0.000	0.000
12	C	15	PRO	0	0.008	0.001	22.981	0.010	0.010	0.000	0.000	0.000	0.000
13	C	16	PHE	0	0.012	0.021	17.311	0.023	0.023	0.000	0.000	0.000	0.000
14	C	17	PHE	0	-0.014	0.004	17.686	0.012	0.012	0.000	0.000	0.000	0.000
15	C	18	THR	0	-0.010	-0.013	23.421	0.023	0.023	0.000	0.000	0.000	0.000
16	C	19	LEU	0	0.011	0.029	27.075	-0.009	-0.009	0.000	0.000	0.000	0.000
17	C	20	GLN	0	0.010	0.004	26.996	0.020	0.020	0.000	0.000	0.000	0.000
18	C	21	PRO	0	0.055	0.035	29.629	0.008	0.008	0.000	0.000	0.000	0.000
19	C	22	ASN	0	0.007	0.003	31.104	-0.002	-0.002	0.000	0.000	0.000	0.000
20	C	23	VAL	0	0.043	0.022	30.855	-0.010	-0.010	0.000	0.000	0.000	0.000
21	C	24	ASP	-1	-0.773	-0.874	29.867	-0.122	-0.122	0.000	0.000	0.000	0.000
22	C	25	THR	0	-0.068	-0.061	26.442	-0.019	-0.019	0.000	0.000	0.000	0.000
23	C	26	ARG	1	0.879	0.936	25.932	0.094	0.094	0.000	0.000	0.000	0.000
24	C	27	GLN	0	0.013	0.000	26.123	-0.005	-0.005	0.000	0.000	0.000	0.000
25	C	28	LYS	1	0.916	0.957	22.474	0.175	0.175	0.000	0.000	0.000	0.000
26	C	29	GLN	0	-0.048	-0.031	21.687	-0.010	-0.010	0.000	0.000	0.000	0.000
27	C	30	LEU	0	0.039	0.008	21.375	-0.021	-0.021	0.000	0.000	0.000	0.000
28	C	31	ALA	0	0.021	0.027	21.178	0.004	0.004	0.000	0.000	0.000	0.000
29	C	32	ALA	0	0.001	0.000	17.549	-0.012	-0.012	0.000	0.000	0.000	0.000
30	C	33	TRP	0	-0.014	-0.022	16.687	-0.047	-0.047	0.000	0.000	0.000	0.000
31	C	34	CYS	0	-0.037	-0.014	17.389	0.014	0.014	0.000	0.000	0.000	0.000
32	C	35	SER	0	0.031	0.013	13.692	0.038	0.038	0.000	0.000	0.000	0.000
33	C	36	LEU	0	-0.041	0.011	11.761	-0.032	-0.032	0.000	0.000	0.000	0.000
34	C	37	VAL	0	0.044	0.016	12.592	0.009	0.009	0.000	0.000	0.000	0.000
35	C	38	LEU	0	0.005	0.017	13.866	0.060	0.060	0.000	0.000	0.000	0.000
36	C	39	SER	0	-0.010	-0.033	9.084	0.051	0.051	0.000	0.000	0.000	0.000
37	C	40	PHE	0	0.036	0.012	8.892	0.161	0.161	0.000	0.000	0.000	0.000
38	C	41	CYS	0	-0.038	-0.012	10.063	0.125	0.125	0.000	0.000	0.000	0.000
39	C	42	ARG	1	0.928	0.975	7.681	-1.014	-1.014	0.000	0.000	0.000	0.000
40	C	43	LEU	0	-0.054	-0.015	3.656	0.346	0.534	0.006	-0.052	-0.142	0.000
41	C	44	HIS	0	-0.049	-0.049	7.425	0.072	0.072	0.000	0.000	0.000	0.000
42	C	45	LYS	1	0.945	0.979	9.416	-1.091	-1.091	0.000	0.000	0.000	0.000
43	C	46	GLN	0	0.009	0.014	12.512	-0.067	-0.067	0.000	0.000	0.000	0.000
44	C	47	SER	0	0.020	0.011	15.389	-0.002	-0.002	0.000	0.000	0.000	0.000
45	C	48	SER	0	-0.037	-0.044	18.169	-0.029	-0.029	0.000	0.000	0.000	0.000
46	C	49	MET	0	-0.025	0.016	16.543	-0.007	-0.007	0.000	0.000	0.000	0.000
47	C	50	THR	0	0.006	0.001	21.431	-0.008	-0.008	0.000	0.000	0.000	0.000
48	C	51	VAL	0	0.019	-0.004	23.138	-0.010	-0.010	0.000	0.000	0.000	0.000
49	C	52	MET	0	-0.023	-0.012	24.392	-0.016	-0.016	0.000	0.000	0.000	0.000
50	C	53	GLU	-1	-0.859	-0.924	20.104	0.009	0.009	0.000	0.000	0.000	0.000
51	C	54	ALA	0	0.038	0.012	19.599	-0.016	-0.016	0.000	0.000	0.000	0.000
52	C	55	GLN	0	-0.078	-0.026	20.088	-0.023	-0.023	0.000	0.000	0.000	0.000
53	C	56	GLU	-1	-0.784	-0.876	21.717	-0.146	-0.146	0.000	0.000	0.000	0.000
54	C	57	SER	0	-0.017	-0.003	16.419	-0.019	-0.019	0.000	0.000	0.000	0.000
55	C	58	PRO	0	0.023	-0.008	13.586	-0.016	-0.016	0.000	0.000	0.000	0.000
56	C	59	LEU	0	-0.039	0.011	13.675	-0.073	-0.073	0.000	0.000	0.000	0.000
57	C	60	PHE	0	0.048	0.006	15.069	-0.038	-0.038	0.000	0.000	0.000	0.000
58	C	61	ASN	0	0.000	-0.007	18.058	-0.001	-0.001	0.000	0.000	0.000	0.000
59	C	62	ASN	0	0.070	0.062	16.164	0.008	0.008	0.000	0.000	0.000	0.000
60	C	63	VAL	0	0.050	0.011	18.290	0.017	0.017	0.000	0.000	0.000	0.000
61	C	64	LYS	1	0.840	0.907	16.946	0.283	0.283	0.000	0.000	0.000	0.000
62	C	65	LEU	0	0.004	0.011	18.738	0.019	0.019	0.000	0.000	0.000	0.000
63	C	66	GLN	0	-0.041	-0.015	20.518	0.027	0.027	0.000	0.000	0.000	0.000
64	C	67	ARG	1	0.886	0.945	21.762	0.229	0.229	0.000	0.000	0.000	0.000
65	C	68	LYS	1	0.864	0.913	21.352	0.111	0.111	0.000	0.000	0.000	0.000
66	C	69	LEU	0	-0.034	0.008	21.483	0.012	0.012	0.000	0.000	0.000	0.000
67	C	70	PRO	0	-0.012	-0.001	23.923	0.010	0.010	0.000	0.000	0.000	0.000
68	C	71	VAL	0	0.075	0.031	26.578	-0.003	-0.003	0.000	0.000	0.000	0.000
69	C	72	GLU	-1	-0.810	-0.894	27.944	-0.104	-0.104	0.000	0.000	0.000	0.000
70	C	73	SER	0	-0.030	-0.045	25.811	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	74	ILE	0	0.016	0.009	22.388	-0.006	-0.006	0.000	0.000	0.000	0.000
72	C	75	GLN	0	0.024	0.011	24.440	0.006	0.006	0.000	0.000	0.000	0.000
73	C	76	ILE	0	-0.038	-0.010	26.896	0.009	0.009	0.000	0.000	0.000	0.000
74	C	77	VAL	0	0.004	-0.002	20.472	0.005	0.005	0.000	0.000	0.000	0.000
75	C	78	LEU	0	0.023	0.015	21.268	0.008	0.008	0.000	0.000	0.000	0.000
76	C	79	GLU	-1	-0.785	-0.874	23.995	-0.014	-0.014	0.000	0.000	0.000	0.000
77	C	80	GLU	-1	-0.854	-0.914	24.421	-0.072	-0.072	0.000	0.000	0.000	0.000
78	C	81	LEU	0	0.016	0.009	19.440	0.004	0.004	0.000	0.000	0.000	0.000
79	C	82	ARG	1	0.844	0.926	23.290	0.028	0.028	0.000	0.000	0.000	0.000
80	C	83	LYS	1	0.779	0.873	26.258	0.067	0.067	0.000	0.000	0.000	0.000
81	C	84	LYS	1	0.815	0.900	22.205	0.078	0.078	0.000	0.000	0.000	0.000
82	C	85	GLY	0	0.028	0.022	24.496	0.006	0.006	0.000	0.000	0.000	0.000
83	C	86	ASN	0	-0.054	-0.047	19.018	-0.003	-0.003	0.000	0.000	0.000	0.000
84	C	87	LEU	0	-0.033	0.000	20.966	0.009	0.009	0.000	0.000	0.000	0.000
85	C	88	GLU	-1	-0.791	-0.860	23.381	0.055	0.055	0.000	0.000	0.000	0.000
86	C	89	TRP	0	-0.030	-0.024	26.044	0.003	0.003	0.000	0.000	0.000	0.000
87	C	90	LEU	0	0.008	0.016	25.240	0.000	0.000	0.000	0.000	0.000	0.000
88	C	91	ASP	-1	-0.819	-0.921	29.271	0.007	0.007	0.000	0.000	0.000	0.000
89	C	92	LYS	1	0.887	0.943	31.636	-0.017	-0.017	0.000	0.000	0.000	0.000
90	C	93	SER	0	-0.009	-0.002	33.950	-0.002	-0.002	0.000	0.000	0.000	0.000
91	C	94	LYS	1	0.837	0.926	30.284	0.021	0.021	0.000	0.000	0.000	0.000
92	C	95	SER	0	0.036	0.026	29.680	-0.008	-0.008	0.000	0.000	0.000	0.000
93	C	96	SER	0	-0.007	-0.020	26.182	-0.003	-0.003	0.000	0.000	0.000	0.000
94	C	97	PHE	0	-0.004	-0.020	20.429	-0.005	-0.005	0.000	0.000	0.000	0.000
95	C	98	LEU	0	0.069	0.057	21.215	0.004	0.004	0.000	0.000	0.000	0.000
96	C	99	ILE	0	-0.047	-0.045	16.631	-0.023	-0.023	0.000	0.000	0.000	0.000
97	C	100	MET	0	0.023	0.017	18.336	0.028	0.028	0.000	0.000	0.000	0.000
98	C	101	TRP	0	0.016	-0.007	13.005	-0.006	-0.006	0.000	0.000	0.000	0.000
99	C	102	ARG	1	0.769	0.857	14.224	-0.333	-0.333	0.000	0.000	0.000	0.000
100	C	103	ARG	1	0.854	0.915	17.471	-0.041	-0.041	0.000	0.000	0.000	0.000
101	C	104	PRO	0	0.059	0.027	21.333	0.017	0.017	0.000	0.000	0.000	0.000
102	C	105	GLU	-1	-0.815	-0.890	23.482	0.081	0.081	0.000	0.000	0.000	0.000
103	C	106	GLU	-1	-0.776	-0.873	20.574	0.079	0.079	0.000	0.000	0.000	0.000
104	C	107	TRP	0	0.024	0.009	15.219	0.010	0.010	0.000	0.000	0.000	0.000
105	C	108	GLY	0	0.049	0.030	21.832	0.006	0.006	0.000	0.000	0.000	0.000
106	C	109	LYS	1	0.773	0.863	23.750	-0.084	-0.084	0.000	0.000	0.000	0.000
107	C	110	LEU	0	-0.019	-0.014	18.548	-0.004	-0.004	0.000	0.000	0.000	0.000
108	C	111	ILE	0	0.034	0.023	22.655	0.001	0.001	0.000	0.000	0.000	0.000
109	C	112	TYR	0	-0.004	-0.023	24.575	-0.006	-0.006	0.000	0.000	0.000	0.000
110	C	113	GLN	0	-0.027	0.000	22.190	0.000	0.000	0.000	0.000	0.000	0.000
111	C	114	TRP	0	0.003	0.003	23.529	-0.012	-0.012	0.000	0.000	0.000	0.000
112	C	115	VAL	0	0.047	0.021	25.596	-0.006	-0.006	0.000	0.000	0.000	0.000
113	C	116	SER	0	-0.047	-0.033	29.043	-0.010	-0.010	0.000	0.000	0.000	0.000
114	C	117	ARG	1	0.669	0.807	21.636	-0.204	-0.204	0.000	0.000	0.000	0.000
115	C	118	SER	0	0.047	0.022	28.315	0.006	0.006	0.000	0.000	0.000	0.000
116	C	119	GLY	0	-0.051	-0.015	30.120	-0.004	-0.004	0.000	0.000	0.000	0.000
117	C	120	GLN	0	-0.015	-0.007	29.872	-0.004	-0.004	0.000	0.000	0.000	0.000
118	C	121	ASN	0	-0.038	-0.027	33.530	0.000	0.000	0.000	0.000	0.000	0.000
119	C	122	ASN	0	-0.030	-0.018	34.539	-0.003	-0.003	0.000	0.000	0.000	0.000
120	C	123	SER	0	0.035	0.030	34.163	-0.005	-0.005	0.000	0.000	0.000	0.000
121	C	124	VAL	0	-0.046	-0.037	34.842	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	125	PHE	0	0.046	0.042	29.916	0.001	0.001	0.000	0.000	0.000	0.000
123	C	126	THR	0	-0.012	-0.028	30.050	-0.003	-0.003	0.000	0.000	0.000	0.000
124	C	127	LEU	0	-0.004	-0.024	27.203	0.007	0.007	0.000	0.000	0.000	0.000
125	C	128	TYR	0	-0.015	-0.001	24.505	0.016	0.016	0.000	0.000	0.000	0.000
126	C	129	GLU	-1	-0.778	-0.886	24.834	0.154	0.154	0.000	0.000	0.000	0.000
127	C	130	LEU	0	0.001	0.010	24.948	0.012	0.012	0.000	0.000	0.000	0.000
128	C	131	THR	0	-0.018	-0.009	19.879	0.009	0.009	0.000	0.000	0.000	0.000
129	C	132	ASN	0	-0.069	-0.041	20.173	0.055	0.055	0.000	0.000	0.000	0.000
130	C	133	GLY	0	0.023	0.025	22.028	-0.006	-0.006	0.000	0.000	0.000	0.000
131	C	134	GLU	-1	-0.931	-0.976	22.779	0.193	0.193	0.000	0.000	0.000	0.000
132	C	135	ASP	-1	-0.914	-0.952	23.751	0.167	0.167	0.000	0.000	0.000	0.000
133	C	136	THR	0	-0.091	-0.043	19.862	-0.009	-0.009	0.000	0.000	0.000	0.000
134	C	137	GLU	-1	-0.868	-0.947	18.857	0.353	0.353	0.000	0.000	0.000	0.000
135	C	138	ASP	-1	-0.935	-0.950	16.651	0.403	0.403	0.000	0.000	0.000	0.000
136	C	139	GLU	-1	-0.865	-0.896	16.664	0.279	0.279	0.000	0.000	0.000	0.000
137	C	140	GLU	-1	-0.831	-0.906	13.736	0.453	0.453	0.000	0.000	0.000	0.000
138	C	141	PHE	0	-0.073	-0.041	15.504	0.042	0.042	0.000	0.000	0.000	0.000
139	C	142	HIS	0	0.015	0.021	16.126	-0.039	-0.039	0.000	0.000	0.000	0.000
140	C	143	GLY	0	-0.029	-0.020	15.686	0.074	0.074	0.000	0.000	0.000	0.000
141	C	144	LEU	0	-0.103	-0.033	16.684	0.013	0.013	0.000	0.000	0.000	0.000
142	C	145	ASP	-1	-0.738	-0.856	17.978	0.186	0.186	0.000	0.000	0.000	0.000
143	C	146	GLU	-1	-0.775	-0.899	20.025	0.120	0.120	0.000	0.000	0.000	0.000
144	C	147	ALA	0	-0.021	0.007	22.747	-0.017	-0.017	0.000	0.000	0.000	0.000
145	C	148	THR	0	-0.040	-0.063	19.016	-0.027	-0.027	0.000	0.000	0.000	0.000
146	C	149	LEU	0	0.022	0.024	22.029	-0.014	-0.014	0.000	0.000	0.000	0.000
147	C	150	LEU	0	-0.011	-0.008	23.656	-0.015	-0.015	0.000	0.000	0.000	0.000
148	C	151	ARG	1	0.772	0.845	24.804	-0.091	-0.091	0.000	0.000	0.000	0.000
149	C	152	ALA	0	-0.009	-0.007	23.431	-0.011	-0.011	0.000	0.000	0.000	0.000
150	C	153	LEU	0	0.012	0.010	25.553	-0.010	-0.010	0.000	0.000	0.000	0.000
151	C	154	GLN	0	0.024	0.009	28.662	-0.004	-0.004	0.000	0.000	0.000	0.000
152	C	155	ALA	0	-0.020	-0.008	27.951	-0.009	-0.009	0.000	0.000	0.000	0.000
153	C	156	LEU	0	-0.003	0.003	28.279	-0.007	-0.007	0.000	0.000	0.000	0.000
154	C	157	GLN	0	0.022	0.012	30.681	-0.001	-0.001	0.000	0.000	0.000	0.000
155	C	158	GLN	0	-0.092	-0.047	33.184	-0.007	-0.007	0.000	0.000	0.000	0.000
156	C	159	GLU	-1	-0.857	-0.897	31.056	0.063	0.063	0.000	0.000	0.000	0.000
157	C	160	HIS	0	-0.025	-0.031	34.874	-0.007	-0.007	0.000	0.000	0.000	0.000
158	C	161	LYS	1	0.770	0.892	30.596	-0.073	-0.073	0.000	0.000	0.000	0.000
159	C	162	ALA	0	-0.016	-0.011	32.014	0.005	0.005	0.000	0.000	0.000	0.000
160	C	163	GLU	-1	-0.906	-0.951	34.056	0.055	0.055	0.000	0.000	0.000	0.000
161	C	164	ILE	0	-0.029	-0.012	32.013	0.006	0.006	0.000	0.000	0.000	0.000
162	C	165	ILE	0	-0.027	-0.014	34.709	-0.006	-0.006	0.000	0.000	0.000	0.000
163	C	166	THR	0	0.019	-0.006	35.542	0.004	0.004	0.000	0.000	0.000	0.000
164	C	167	VAL	0	-0.038	-0.023	33.915	0.002	0.002	0.000	0.000	0.000	0.000
165	C	168	SER	0	-0.053	-0.036	36.921	-0.002	-0.002	0.000	0.000	0.000	0.000
166	C	169	ASP	-1	-0.857	-0.907	36.796	0.075	0.075	0.000	0.000	0.000	0.000
167	C	170	GLY	0	-0.029	-0.020	34.516	0.002	0.002	0.000	0.000	0.000	0.000
168	C	171	ARG	1	0.818	0.904	28.951	-0.113	-0.113	0.000	0.000	0.000	0.000
169	C	172	GLY	0	0.028	0.006	31.868	0.009	0.009	0.000	0.000	0.000	0.000
170	C	173	VAL	0	-0.031	-0.002	29.802	-0.004	-0.004	0.000	0.000	0.000	0.000
171	C	174	LYS	1	0.850	0.944	33.069	-0.068	-0.068	0.000	0.000	0.000	0.000
172	C	175	PHE	0	0.053	0.018	28.390	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	176	PHE	0	0.053	0.047	34.231	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:4:SER)