FMO DATABASE

FMODB ID: 2N4GR

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	OptHSide
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	-1837716.634189
FMO2-HF: Nuclear repulsion	1766547.344037
FMO2-HF: Total energy	-71169.290152
FMO2-MP2: Total energy	-71378.630788

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.
-0.779	0.99	0.006	-0.727	-1.05	0.003

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 : -0.023 / q_NPA : -0.020

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	-0.776	-0.862	3.827	-3.546	-2.057	-0.016	-0.634	-0.840	0.003
4	C	7	TRP	0	-0.008	-0.008	6.253	0.806	0.806	0.000	0.000	0.000	0.000
5	C	8	PRO	0	0.023	0.020	9.722	-0.047	-0.047	0.000	0.000	0.000	0.000
6	C	9	TRP	0	0.027	-0.017	12.401	0.092	0.092	0.000	0.000	0.000	0.000
7	C	10	GLN	0	0.022	0.016	15.147	-0.009	-0.009	0.000	0.000	0.000	0.000
8	C	11	TYR	0	0.017	0.000	13.812	0.038	0.038	0.000	0.000	0.000	0.000
9	C	12	ARG	1	0.811	0.877	9.912	1.179	1.179	0.000	0.000	0.000	0.000
10	C	13	PHE	0	0.008	0.006	17.091	0.042	0.042	0.000	0.000	0.000	0.000
11	C	14	PRO	0	0.032	0.004	20.553	0.014	0.014	0.000	0.000	0.000	0.000
12	C	15	PRO	0	0.034	0.008	23.233	0.010	0.010	0.000	0.000	0.000	0.000
13	C	16	PHE	0	-0.028	0.006	17.081	0.020	0.020	0.000	0.000	0.000	0.000
14	C	17	PHE	0	0.009	-0.005	17.947	0.015	0.015	0.000	0.000	0.000	0.000
15	C	18	THR	0	-0.024	-0.006	23.391	0.020	0.020	0.000	0.000	0.000	0.000
16	C	19	LEU	0	0.024	0.038	26.878	-0.008	-0.008	0.000	0.000	0.000	0.000
17	C	20	GLN	0	0.001	0.002	26.936	0.013	0.013	0.000	0.000	0.000	0.000
18	C	21	PRO	0	0.065	0.038	29.599	0.008	0.008	0.000	0.000	0.000	0.000
19	C	22	ASN	0	-0.002	0.003	31.597	-0.002	-0.002	0.000	0.000	0.000	0.000
20	C	23	VAL	0	0.053	0.012	31.321	-0.007	-0.007	0.000	0.000	0.000	0.000
21	C	24	ASP	-1	-0.812	-0.894	30.611	-0.096	-0.096	0.000	0.000	0.000	0.000
22	C	25	THR	0	-0.053	-0.063	26.750	-0.015	-0.015	0.000	0.000	0.000	0.000
23	C	26	ARG	1	0.897	0.966	26.467	0.075	0.075	0.000	0.000	0.000	0.000
24	C	27	GLN	0	-0.003	-0.009	26.066	-0.003	-0.003	0.000	0.000	0.000	0.000
25	C	28	LYS	1	0.936	0.976	22.972	0.154	0.154	0.000	0.000	0.000	0.000
26	C	29	GLN	0	-0.036	-0.045	22.117	-0.007	-0.007	0.000	0.000	0.000	0.000
27	C	30	LEU	0	0.026	-0.003	21.377	-0.017	-0.017	0.000	0.000	0.000	0.000
28	C	31	ALA	0	0.023	0.024	21.159	0.009	0.009	0.000	0.000	0.000	0.000
29	C	32	ALA	0	-0.023	-0.021	17.835	-0.008	-0.008	0.000	0.000	0.000	0.000
30	C	33	TRP	0	-0.004	-0.003	16.682	-0.036	-0.036	0.000	0.000	0.000	0.000
31	C	34	CYS	0	-0.028	-0.001	17.008	0.015	0.015	0.000	0.000	0.000	0.000
32	C	35	SER	0	0.008	0.004	14.911	0.045	0.045	0.000	0.000	0.000	0.000
33	C	36	LEU	0	-0.008	0.017	11.441	0.007	0.007	0.000	0.000	0.000	0.000
34	C	37	VAL	0	0.046	0.015	12.475	0.032	0.032	0.000	0.000	0.000	0.000
35	C	38	LEU	0	0.013	0.017	13.257	0.055	0.055	0.000	0.000	0.000	0.000
36	C	39	SER	0	-0.011	-0.032	9.185	0.067	0.067	0.000	0.000	0.000	0.000
37	C	40	PHE	0	0.020	0.014	8.528	0.164	0.164	0.000	0.000	0.000	0.000
38	C	41	CYS	0	-0.043	-0.020	9.840	0.104	0.104	0.000	0.000	0.000	0.000
39	C	42	ARG	1	0.966	0.985	7.765	-1.123	-1.123	0.000	0.000	0.000	0.000
40	C	43	LEU	0	-0.059	-0.016	3.352	0.273	0.553	0.022	-0.093	-0.210	0.000
41	C	44	HIS	0	-0.059	-0.036	7.226	0.031	0.031	0.000	0.000	0.000	0.000
42	C	45	LYS	1	0.946	0.971	8.972	-1.112	-1.112	0.000	0.000	0.000	0.000
43	C	46	GLN	0	0.003	0.022	11.967	-0.089	-0.089	0.000	0.000	0.000	0.000
44	C	47	SER	0	0.020	0.008	14.848	0.011	0.011	0.000	0.000	0.000	0.000
45	C	48	SER	0	-0.025	-0.014	17.776	-0.034	-0.034	0.000	0.000	0.000	0.000
46	C	49	MET	0	-0.006	0.023	16.374	-0.010	-0.010	0.000	0.000	0.000	0.000
47	C	50	THR	0	0.021	0.019	20.911	-0.010	-0.010	0.000	0.000	0.000	0.000
48	C	51	VAL	0	0.041	0.010	22.775	-0.008	-0.008	0.000	0.000	0.000	0.000
49	C	52	MET	0	-0.026	-0.012	24.290	-0.015	-0.015	0.000	0.000	0.000	0.000
50	C	53	GLU	-1	-0.884	-0.948	19.998	0.050	0.050	0.000	0.000	0.000	0.000
51	C	54	ALA	0	0.019	0.010	19.351	-0.010	-0.010	0.000	0.000	0.000	0.000
52	C	55	GLN	0	-0.058	-0.017	19.954	-0.021	-0.021	0.000	0.000	0.000	0.000
53	C	56	GLU	-1	-0.789	-0.891	21.260	-0.119	-0.119	0.000	0.000	0.000	0.000
54	C	57	SER	0	-0.035	-0.013	15.672	-0.018	-0.018	0.000	0.000	0.000	0.000
55	C	58	PRO	0	-0.020	-0.013	13.168	-0.010	-0.010	0.000	0.000	0.000	0.000
56	C	59	LEU	0	-0.018	0.006	13.584	-0.074	-0.074	0.000	0.000	0.000	0.000
57	C	60	PHE	0	0.035	0.003	15.223	-0.031	-0.031	0.000	0.000	0.000	0.000
58	C	61	ASN	0	0.024	0.001	17.851	-0.001	-0.001	0.000	0.000	0.000	0.000
59	C	62	ASN	0	0.023	0.043	16.530	-0.004	-0.004	0.000	0.000	0.000	0.000
60	C	63	VAL	0	0.077	0.023	18.310	0.017	0.017	0.000	0.000	0.000	0.000
61	C	64	LYS	1	0.894	0.939	17.047	0.265	0.265	0.000	0.000	0.000	0.000
62	C	65	LEU	0	-0.012	0.006	19.052	0.019	0.019	0.000	0.000	0.000	0.000
63	C	66	GLN	0	-0.036	-0.012	20.889	0.022	0.022	0.000	0.000	0.000	0.000
64	C	67	ARG	1	0.883	0.948	22.058	0.203	0.203	0.000	0.000	0.000	0.000
65	C	68	LYS	1	0.855	0.916	21.649	0.094	0.094	0.000	0.000	0.000	0.000
66	C	69	LEU	0	-0.040	-0.010	20.868	0.008	0.008	0.000	0.000	0.000	0.000
67	C	70	PRO	0	-0.004	0.012	23.507	0.011	0.011	0.000	0.000	0.000	0.000
68	C	71	VAL	0	0.085	0.038	26.043	-0.001	-0.001	0.000	0.000	0.000	0.000
69	C	72	GLU	-1	-0.809	-0.896	27.576	-0.078	-0.078	0.000	0.000	0.000	0.000
70	C	73	SER	0	-0.009	-0.033	25.942	0.002	0.002	0.000	0.000	0.000	0.000
71	C	74	ILE	0	0.011	0.003	22.081	0.000	0.000	0.000	0.000	0.000	0.000
72	C	75	GLN	0	-0.009	-0.004	24.501	0.011	0.011	0.000	0.000	0.000	0.000
73	C	76	ILE	0	-0.044	-0.012	26.930	0.008	0.008	0.000	0.000	0.000	0.000
74	C	77	VAL	0	0.005	-0.003	20.409	0.004	0.004	0.000	0.000	0.000	0.000
75	C	78	LEU	0	-0.001	0.002	21.322	0.010	0.010	0.000	0.000	0.000	0.000
76	C	79	GLU	-1	-0.824	-0.887	23.862	0.011	0.011	0.000	0.000	0.000	0.000
77	C	80	GLU	-1	-0.833	-0.905	24.164	-0.037	-0.037	0.000	0.000	0.000	0.000
78	C	81	LEU	0	0.004	-0.008	19.094	0.007	0.007	0.000	0.000	0.000	0.000
79	C	82	ARG	1	0.848	0.915	22.977	0.000	0.000	0.000	0.000	0.000	0.000
80	C	83	LYS	1	0.798	0.892	25.772	0.034	0.034	0.000	0.000	0.000	0.000
81	C	84	LYS	1	0.831	0.912	21.796	0.034	0.034	0.000	0.000	0.000	0.000
82	C	85	GLY	0	0.040	0.021	24.342	0.008	0.008	0.000	0.000	0.000	0.000
83	C	86	ASN	0	-0.081	-0.045	18.766	-0.011	-0.011	0.000	0.000	0.000	0.000
84	C	87	LEU	0	-0.034	0.005	20.989	0.014	0.014	0.000	0.000	0.000	0.000
85	C	88	GLU	-1	-0.776	-0.854	23.075	0.078	0.078	0.000	0.000	0.000	0.000
86	C	89	TRP	0	-0.036	-0.031	25.471	0.002	0.002	0.000	0.000	0.000	0.000
87	C	90	LEU	0	0.013	0.008	25.146	0.001	0.001	0.000	0.000	0.000	0.000
88	C	91	ASP	-1	-0.875	-0.945	29.136	0.030	0.030	0.000	0.000	0.000	0.000
89	C	92	LYS	1	0.901	0.942	31.477	-0.034	-0.034	0.000	0.000	0.000	0.000
90	C	93	SER	0	-0.016	0.000	34.261	-0.003	-0.003	0.000	0.000	0.000	0.000
91	C	94	LYS	1	0.870	0.932	30.447	0.000	0.000	0.000	0.000	0.000	0.000
92	C	95	SER	0	0.036	0.030	29.103	-0.008	-0.008	0.000	0.000	0.000	0.000
93	C	96	SER	0	0.031	0.010	25.681	-0.001	-0.001	0.000	0.000	0.000	0.000
94	C	97	PHE	0	-0.019	-0.032	20.107	-0.005	-0.005	0.000	0.000	0.000	0.000
95	C	98	LEU	0	0.046	0.035	20.878	0.007	0.007	0.000	0.000	0.000	0.000
96	C	99	ILE	0	-0.049	-0.049	16.426	-0.020	-0.020	0.000	0.000	0.000	0.000
97	C	100	MET	0	0.028	0.017	17.825	0.032	0.032	0.000	0.000	0.000	0.000
98	C	101	TRP	0	0.011	-0.008	12.762	0.015	0.015	0.000	0.000	0.000	0.000
99	C	102	ARG	1	0.765	0.862	13.629	-0.389	-0.389	0.000	0.000	0.000	0.000
100	C	103	ARG	1	0.849	0.920	17.170	-0.088	-0.088	0.000	0.000	0.000	0.000
101	C	104	PRO	0	0.081	0.019	20.913	0.016	0.016	0.000	0.000	0.000	0.000
102	C	105	GLU	-1	-0.940	-0.959	23.081	0.095	0.095	0.000	0.000	0.000	0.000
103	C	106	GLU	-1	-0.790	-0.895	20.416	0.105	0.105	0.000	0.000	0.000	0.000
104	C	107	TRP	0	-0.015	-0.005	15.177	0.005	0.005	0.000	0.000	0.000	0.000
105	C	108	GLY	0	0.071	0.026	21.611	0.005	0.005	0.000	0.000	0.000	0.000
106	C	109	LYS	1	0.950	0.983	24.160	-0.105	-0.105	0.000	0.000	0.000	0.000
107	C	110	LEU	0	-0.049	-0.023	18.520	-0.006	-0.006	0.000	0.000	0.000	0.000
108	C	111	ILE	0	0.038	0.021	22.294	-0.003	-0.003	0.000	0.000	0.000	0.000
109	C	112	TYR	0	-0.019	-0.015	24.322	-0.009	-0.009	0.000	0.000	0.000	0.000
110	C	113	GLN	0	-0.023	-0.004	22.044	-0.004	-0.004	0.000	0.000	0.000	0.000
111	C	114	TRP	0	0.017	0.002	23.455	-0.010	-0.010	0.000	0.000	0.000	0.000
112	C	115	VAL	0	0.042	0.030	25.532	-0.006	-0.006	0.000	0.000	0.000	0.000
113	C	116	SER	0	-0.066	-0.049	28.829	-0.011	-0.011	0.000	0.000	0.000	0.000
114	C	117	ARG	1	0.684	0.831	21.738	-0.204	-0.204	0.000	0.000	0.000	0.000
115	C	118	SER	0	0.030	0.009	28.372	0.007	0.007	0.000	0.000	0.000	0.000
116	C	119	GLY	0	-0.046	-0.011	30.162	-0.003	-0.003	0.000	0.000	0.000	0.000
117	C	120	GLN	0	-0.022	-0.002	29.907	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	121	ASN	0	-0.005	-0.012	33.136	0.001	0.001	0.000	0.000	0.000	0.000
119	C	122	ASN	0	-0.022	-0.018	34.744	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	123	SER	0	0.012	0.005	33.874	-0.005	-0.005	0.000	0.000	0.000	0.000
121	C	124	VAL	0	-0.040	-0.025	34.626	0.002	0.002	0.000	0.000	0.000	0.000
122	C	125	PHE	0	0.072	0.053	29.401	0.002	0.002	0.000	0.000	0.000	0.000
123	C	126	THR	0	-0.041	-0.026	29.760	-0.002	-0.002	0.000	0.000	0.000	0.000
124	C	127	LEU	0	0.010	-0.022	26.861	0.007	0.007	0.000	0.000	0.000	0.000
125	C	128	TYR	0	-0.012	-0.006	24.240	0.016	0.016	0.000	0.000	0.000	0.000
126	C	129	GLU	-1	-0.794	-0.909	24.499	0.157	0.157	0.000	0.000	0.000	0.000
127	C	130	LEU	0	0.014	0.024	24.351	0.010	0.010	0.000	0.000	0.000	0.000
128	C	131	THR	0	-0.031	-0.009	19.479	0.011	0.011	0.000	0.000	0.000	0.000
129	C	132	ASN	0	-0.039	-0.030	19.629	0.057	0.057	0.000	0.000	0.000	0.000
130	C	133	GLY	0	-0.009	0.016	21.524	-0.004	-0.004	0.000	0.000	0.000	0.000
131	C	134	GLU	-1	-0.942	-0.967	22.265	0.185	0.185	0.000	0.000	0.000	0.000
132	C	135	ASP	-1	-0.917	-0.970	23.191	0.170	0.170	0.000	0.000	0.000	0.000
133	C	136	THR	0	-0.078	-0.042	19.634	-0.005	-0.005	0.000	0.000	0.000	0.000
134	C	137	GLU	-1	-0.863	-0.950	18.356	0.340	0.340	0.000	0.000	0.000	0.000
135	C	138	ASP	-1	-0.949	-0.949	16.693	0.388	0.388	0.000	0.000	0.000	0.000
136	C	139	GLU	-1	-0.856	-0.917	17.426	0.255	0.255	0.000	0.000	0.000	0.000
137	C	140	GLU	-1	-0.839	-0.898	14.144	0.476	0.476	0.000	0.000	0.000	0.000
138	C	141	PHE	0	-0.065	-0.046	15.436	0.052	0.052	0.000	0.000	0.000	0.000
139	C	142	HIS	0	-0.001	0.031	15.564	-0.037	-0.037	0.000	0.000	0.000	0.000
140	C	143	GLY	0	-0.019	-0.017	15.401	0.072	0.072	0.000	0.000	0.000	0.000
141	C	144	LEU	0	-0.112	-0.037	16.113	0.024	0.024	0.000	0.000	0.000	0.000
142	C	145	ASP	-1	-0.765	-0.880	17.817	0.227	0.227	0.000	0.000	0.000	0.000
143	C	146	GLU	-1	-0.780	-0.912	19.591	0.137	0.137	0.000	0.000	0.000	0.000
144	C	147	ALA	0	-0.019	0.004	22.819	-0.016	-0.016	0.000	0.000	0.000	0.000
145	C	148	THR	0	-0.044	-0.057	19.048	-0.026	-0.026	0.000	0.000	0.000	0.000
146	C	149	LEU	0	0.024	0.020	21.978	-0.014	-0.014	0.000	0.000	0.000	0.000
147	C	150	LEU	0	-0.001	0.000	23.560	-0.016	-0.016	0.000	0.000	0.000	0.000
148	C	151	ARG	1	0.821	0.876	24.641	-0.115	-0.115	0.000	0.000	0.000	0.000
149	C	152	ALA	0	0.000	-0.004	23.396	-0.011	-0.011	0.000	0.000	0.000	0.000
150	C	153	LEU	0	0.029	0.012	25.503	-0.013	-0.013	0.000	0.000	0.000	0.000
151	C	154	GLN	0	-0.013	-0.009	28.646	-0.005	-0.005	0.000	0.000	0.000	0.000
152	C	155	ALA	0	-0.048	-0.014	27.878	-0.011	-0.011	0.000	0.000	0.000	0.000
153	C	156	LEU	0	-0.002	-0.010	27.894	-0.007	-0.007	0.000	0.000	0.000	0.000
154	C	157	GLN	0	0.005	0.005	30.670	-0.005	-0.005	0.000	0.000	0.000	0.000
155	C	158	GLN	0	-0.095	-0.037	33.218	-0.006	-0.006	0.000	0.000	0.000	0.000
156	C	159	GLU	-1	-0.817	-0.871	31.077	0.076	0.076	0.000	0.000	0.000	0.000
157	C	160	HIS	0	-0.054	-0.048	34.774	-0.007	-0.007	0.000	0.000	0.000	0.000
158	C	161	LYS	1	0.791	0.886	30.597	-0.085	-0.085	0.000	0.000	0.000	0.000
159	C	162	ALA	0	0.004	0.004	31.800	0.005	0.005	0.000	0.000	0.000	0.000
160	C	163	GLU	-1	-0.917	-0.945	33.877	0.062	0.062	0.000	0.000	0.000	0.000
161	C	164	ILE	0	-0.025	-0.020	31.630	0.006	0.006	0.000	0.000	0.000	0.000
162	C	165	ILE	0	-0.016	-0.019	34.498	-0.005	-0.005	0.000	0.000	0.000	0.000
163	C	166	THR	0	-0.097	-0.063	36.488	-0.002	-0.002	0.000	0.000	0.000	0.000
164	C	167	VAL	0	-0.010	-0.005	33.614	0.000	0.000	0.000	0.000	0.000	0.000
165	C	168	SER	0	-0.002	0.010	35.312	-0.002	-0.002	0.000	0.000	0.000	0.000
166	C	169	ASP	-1	-0.868	-0.914	36.571	0.074	0.074	0.000	0.000	0.000	0.000
167	C	170	GLY	0	-0.038	-0.022	33.896	0.004	0.004	0.000	0.000	0.000	0.000
168	C	171	ARG	1	0.871	0.939	28.172	-0.128	-0.128	0.000	0.000	0.000	0.000
169	C	172	GLY	0	0.017	-0.002	31.533	0.009	0.009	0.000	0.000	0.000	0.000
170	C	173	VAL	0	-0.007	-0.014	29.813	-0.001	-0.001	0.000	0.000	0.000	0.000
171	C	174	LYS	1	0.872	0.965	32.988	-0.074	-0.074	0.000	0.000	0.000	0.000
172	C	175	PHE	0	0.039	0.018	28.140	0.000	0.000	0.000	0.000	0.000	0.000
173	C	176	PHE	0	0.032	0.023	34.032	-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)