FMO DATABASE

FMODB ID: LJVZ9

Calculation Name: 3C8I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 3C8I

Chain ID: A

ChEMBL ID:

UniProt ID: Q6NIK4

Base Structure: X-ray

Registration Date: 2023-03-14

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	127
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1044597.526662
FMO2-HF: Nuclear repulsion	995756.616531
FMO2-HF: Total energy	-48840.910131
FMO2-MP2: Total energy	-48983.225606

3D Structure

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(A:15:ASP)

Summations of interaction energy for fragment #1(A:15:ASP)

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.
20.702	24.719	0.241	-1.467	-2.79	0.007

Interaction energy analysis for fragmet #1(A:15:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.902 / q_NPA : -0.963

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

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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	A	17	VAL	0	0.006	0.002	3.250	0.155	2.221	-0.003	-0.840	-1.223	0.005
4	A	18	PRO	0	-0.022	0.009	5.852	-2.944	-2.944	0.000	0.000	0.000	0.000
5	A	19	ALA	0	0.039	-0.005	9.604	0.413	0.413	0.000	0.000	0.000	0.000
6	A	20	MET	0	-0.030	-0.003	11.611	-1.046	-1.046	0.000	0.000	0.000	0.000
7	A	21	ILE	0	-0.006	0.010	15.390	0.062	0.062	0.000	0.000	0.000	0.000
8	A	22	ALA	0	0.012	-0.004	18.004	-0.330	-0.330	0.000	0.000	0.000	0.000
9	A	23	GLU	-1	-0.802	-0.892	19.756	11.509	11.509	0.000	0.000	0.000	0.000
10	A	24	VAL	0	-0.041	-0.024	22.170	0.376	0.376	0.000	0.000	0.000	0.000
11	A	25	ASN	0	-0.035	-0.015	24.816	-0.713	-0.713	0.000	0.000	0.000	0.000
12	A	26	PRO	0	-0.024	-0.027	27.426	0.111	0.111	0.000	0.000	0.000	0.000
13	A	27	ARG	1	0.908	0.933	27.909	-9.532	-9.532	0.000	0.000	0.000	0.000
14	A	28	ASP	-1	-0.846	-0.905	23.317	11.795	11.795	0.000	0.000	0.000	0.000
15	A	29	MET	0	-0.031	-0.007	19.267	-0.385	-0.385	0.000	0.000	0.000	0.000
16	A	30	VAL	0	0.041	0.033	18.061	0.394	0.394	0.000	0.000	0.000	0.000
17	A	31	VAL	0	-0.022	-0.006	13.575	-0.148	-0.148	0.000	0.000	0.000	0.000
18	A	32	MET	0	0.021	0.018	13.909	0.213	0.213	0.000	0.000	0.000	0.000
19	A	33	ALA	0	0.005	-0.002	8.508	0.086	0.086	0.000	0.000	0.000	0.000
20	A	34	LEU	0	-0.046	-0.014	9.688	-1.292	-1.292	0.000	0.000	0.000	0.000
21	A	35	VAL	0	0.031	0.005	6.228	3.498	3.498	0.000	0.000	0.000	0.000
22	A	36	ASN	0	0.060	0.024	5.156	-9.532	-9.452	-0.001	-0.001	-0.078	0.000
23	A	37	THR	0	-0.005	-0.029	6.162	4.848	4.848	0.000	0.000	0.000	0.000
24	A	38	ASN	0	0.011	0.016	8.186	-4.229	-4.229	0.000	0.000	0.000	0.000
25	A	39	VAL	0	-0.021	-0.006	6.691	5.176	5.176	0.000	0.000	0.000	0.000
26	A	40	ASP	-1	-0.838	-0.899	7.342	31.621	31.621	0.000	0.000	0.000	0.000
27	A	41	PRO	0	-0.026	-0.014	4.590	-0.803	-0.660	-0.001	-0.007	-0.134	0.000
28	A	42	THR	0	-0.097	-0.076	6.555	-1.564	-1.564	0.000	0.000	0.000	0.000
29	A	43	LEU	0	-0.025	0.005	9.847	-3.216	-3.216	0.000	0.000	0.000	0.000
30	A	44	PRO	0	-0.004	-0.013	10.137	2.035	2.035	0.000	0.000	0.000	0.000
31	A	45	PRO	0	-0.040	-0.021	8.449	0.323	0.323	0.000	0.000	0.000	0.000
32	A	46	ARG	1	0.918	0.972	9.498	-24.522	-24.522	0.000	0.000	0.000	0.000
33	A	47	TRP	0	-0.026	-0.018	7.783	1.882	1.882	0.000	0.000	0.000	0.000
34	A	48	ALA	0	0.034	0.027	10.727	-2.120	-2.120	0.000	0.000	0.000	0.000
35	A	49	LEU	0	-0.037	-0.019	11.004	1.501	1.501	0.000	0.000	0.000	0.000
36	A	50	ALA	0	0.049	0.036	10.237	-0.651	-0.651	0.000	0.000	0.000	0.000
37	A	51	THR	0	-0.017	-0.007	12.245	-0.123	-0.123	0.000	0.000	0.000	0.000
38	A	52	ARG	1	0.927	0.957	11.458	-19.753	-19.753	0.000	0.000	0.000	0.000
39	A	53	ASN	0	0.011	0.016	15.580	-0.154	-0.154	0.000	0.000	0.000	0.000
40	A	54	ILE	0	-0.029	-0.016	15.513	0.350	0.350	0.000	0.000	0.000	0.000
41	A	55	THR	0	0.026	0.007	18.929	-0.405	-0.405	0.000	0.000	0.000	0.000
42	A	56	ALA	0	0.003	-0.008	19.903	-0.425	-0.425	0.000	0.000	0.000	0.000
43	A	57	ILE	0	0.008	0.008	15.609	0.754	0.754	0.000	0.000	0.000	0.000
44	A	58	PRO	0	0.027	0.021	16.893	-0.532	-0.532	0.000	0.000	0.000	0.000
45	A	59	GLY	0	0.032	0.023	18.526	0.723	0.723	0.000	0.000	0.000	0.000
46	A	60	ILE	0	-0.070	-0.040	18.425	-0.162	-0.162	0.000	0.000	0.000	0.000
47	A	61	GLU	-1	-0.877	-0.949	21.606	11.745	11.745	0.000	0.000	0.000	0.000
48	A	62	GLY	0	-0.029	-0.028	25.316	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	63	ASP	-1	-0.886	-0.924	27.645	10.154	10.154	0.000	0.000	0.000	0.000
50	A	64	THR	0	-0.043	-0.035	22.692	0.103	0.103	0.000	0.000	0.000	0.000
51	A	65	ARG	1	0.931	1.004	22.738	-10.950	-10.950	0.000	0.000	0.000	0.000
52	A	66	LYS	1	0.942	0.970	23.098	-12.443	-12.443	0.000	0.000	0.000	0.000
53	A	67	VAL	0	0.036	0.009	21.922	0.559	0.559	0.000	0.000	0.000	0.000
54	A	68	GLY	0	-0.012	-0.011	20.252	-0.434	-0.434	0.000	0.000	0.000	0.000
55	A	69	THR	0	-0.100	-0.066	18.774	0.246	0.246	0.000	0.000	0.000	0.000
56	A	70	ARG	1	0.887	0.950	15.377	-16.076	-16.076	0.000	0.000	0.000	0.000
57	A	71	ILE	0	0.019	0.000	12.628	-0.638	-0.638	0.000	0.000	0.000	0.000
58	A	72	PRO	0	-0.026	0.015	9.925	1.298	1.298	0.000	0.000	0.000	0.000
59	A	73	ALA	0	0.013	-0.011	8.166	-1.540	-1.540	0.000	0.000	0.000	0.000
60	A	74	VAL	0	0.020	0.016	3.173	2.875	3.313	0.021	-0.172	-0.287	0.000
61	A	75	ALA	0	0.014	0.009	2.688	-6.778	-5.726	0.223	-0.385	-0.890	0.002
62	A	76	VAL	0	-0.022	-0.014	4.042	3.323	3.561	0.002	-0.062	-0.178	0.000
63	A	77	THR	0	0.001	0.009	5.017	-2.423	-2.423	0.000	0.000	0.000	0.000
64	A	78	GLY	0	-0.002	-0.003	7.675	-1.839	-1.839	0.000	0.000	0.000	0.000
65	A	79	GLN	0	-0.097	-0.046	11.423	0.092	0.092	0.000	0.000	0.000	0.000
66	A	80	ARG	1	0.867	0.938	11.512	-22.276	-22.276	0.000	0.000	0.000	0.000
67	A	81	SER	0	-0.082	-0.063	13.682	-1.570	-1.570	0.000	0.000	0.000	0.000
68	A	82	VAL	0	0.012	0.004	15.460	0.886	0.886	0.000	0.000	0.000	0.000
69	A	83	GLY	0	-0.003	0.006	17.621	-1.039	-1.039	0.000	0.000	0.000	0.000
70	A	84	ASN	0	-0.060	-0.037	19.881	-0.242	-0.242	0.000	0.000	0.000	0.000
71	A	85	GLN	0	0.001	0.004	14.585	-0.375	-0.375	0.000	0.000	0.000	0.000
72	A	86	ASP	-1	-0.800	-0.899	13.264	21.880	21.880	0.000	0.000	0.000	0.000
73	A	87	SER	0	0.029	0.000	10.865	1.697	1.697	0.000	0.000	0.000	0.000
74	A	88	TRP	0	-0.002	-0.017	6.062	-3.650	-3.650	0.000	0.000	0.000	0.000
75	A	89	ASP	-1	-0.815	-0.882	10.948	18.416	18.416	0.000	0.000	0.000	0.000
76	A	90	GLN	0	-0.002	-0.010	12.455	-0.887	-0.887	0.000	0.000	0.000	0.000
77	A	91	ILE	0	0.020	0.007	6.375	1.870	1.870	0.000	0.000	0.000	0.000
78	A	92	SER	0	-0.017	0.003	9.041	-1.871	-1.871	0.000	0.000	0.000	0.000
79	A	93	PRO	0	0.025	0.023	7.888	2.119	2.119	0.000	0.000	0.000	0.000
80	A	94	MET	0	-0.025	-0.018	7.688	-3.009	-3.009	0.000	0.000	0.000	0.000
81	A	95	PRO	0	0.002	-0.001	8.490	1.978	1.978	0.000	0.000	0.000	0.000
82	A	96	ILE	0	0.045	0.022	7.872	-0.475	-0.475	0.000	0.000	0.000	0.000
83	A	97	ALA	0	0.015	-0.003	10.205	-0.793	-0.793	0.000	0.000	0.000	0.000
84	A	98	TRP	0	-0.083	-0.054	12.374	-0.710	-0.710	0.000	0.000	0.000	0.000
85	A	99	ALA	0	-0.045	0.001	11.040	-0.637	-0.637	0.000	0.000	0.000	0.000
86	A	100	THR	0	0.013	-0.011	13.066	-1.341	-1.341	0.000	0.000	0.000	0.000
87	A	101	PRO	0	0.028	0.016	14.596	0.945	0.945	0.000	0.000	0.000	0.000
88	A	102	ASP	-1	-0.860	-0.926	16.712	15.065	15.065	0.000	0.000	0.000	0.000
89	A	103	SER	0	0.043	0.003	16.881	0.948	0.948	0.000	0.000	0.000	0.000
90	A	104	SER	0	0.014	0.014	17.867	0.384	0.384	0.000	0.000	0.000	0.000
91	A	105	VAL	0	-0.052	-0.023	12.041	0.993	0.993	0.000	0.000	0.000	0.000
92	A	106	ILE	0	0.012	0.009	12.972	1.631	1.631	0.000	0.000	0.000	0.000
93	A	107	ALA	0	0.033	0.014	13.899	0.777	0.777	0.000	0.000	0.000	0.000
94	A	108	ARG	1	0.955	0.982	12.023	-19.829	-19.829	0.000	0.000	0.000	0.000
95	A	109	ALA	0	0.005	0.012	9.381	1.155	1.155	0.000	0.000	0.000	0.000
96	A	110	GLU	-1	-0.843	-0.950	10.233	19.707	19.707	0.000	0.000	0.000	0.000
97	A	111	SER	0	-0.099	-0.043	12.713	0.009	0.009	0.000	0.000	0.000	0.000
98	A	112	THR	0	-0.041	-0.023	8.040	-0.349	-0.349	0.000	0.000	0.000	0.000
99	A	113	ILE	0	-0.036	-0.009	7.880	1.897	1.897	0.000	0.000	0.000	0.000
100	A	114	PRO	0	0.040	0.024	9.575	-2.417	-2.417	0.000	0.000	0.000	0.000
101	A	115	SER	0	0.040	0.017	12.621	-0.423	-0.423	0.000	0.000	0.000	0.000
102	A	116	GLU	-1	-0.892	-0.958	14.328	20.900	20.900	0.000	0.000	0.000	0.000
103	A	117	GLN	0	0.031	0.015	8.287	0.418	0.418	0.000	0.000	0.000	0.000
104	A	118	TRP	0	0.018	0.008	12.257	-0.780	-0.780	0.000	0.000	0.000	0.000
105	A	119	THR	0	-0.032	-0.017	14.533	-1.262	-1.262	0.000	0.000	0.000	0.000
106	A	120	THR	0	-0.028	-0.019	14.361	-1.176	-1.176	0.000	0.000	0.000	0.000
107	A	121	LEU	0	-0.012	0.016	11.967	-0.804	-0.804	0.000	0.000	0.000	0.000
108	A	122	SER	0	-0.023	-0.020	15.037	-1.186	-1.186	0.000	0.000	0.000	0.000
109	A	123	LYS	1	0.919	0.951	18.380	-14.055	-14.055	0.000	0.000	0.000	0.000
110	A	124	ASN	0	-0.017	-0.008	16.827	-1.214	-1.214	0.000	0.000	0.000	0.000
111	A	125	LEU	0	0.048	0.026	17.308	-0.040	-0.040	0.000	0.000	0.000	0.000
112	A	126	ASN	0	-0.056	-0.035	19.323	0.110	0.110	0.000	0.000	0.000	0.000
113	A	127	LYS	1	0.914	0.952	19.375	-15.328	-15.328	0.000	0.000	0.000	0.000
114	A	128	LEU	0	-0.001	0.002	19.080	0.323	0.323	0.000	0.000	0.000	0.000
115	A	129	ASP	-1	-0.859	-0.934	20.633	11.999	11.999	0.000	0.000	0.000	0.000
116	A	130	GLN	0	0.030	0.009	21.696	-0.215	-0.215	0.000	0.000	0.000	0.000
117	A	131	VAL	0	-0.039	-0.014	15.872	0.176	0.176	0.000	0.000	0.000	0.000
118	A	132	ARG	1	0.843	0.933	19.040	-12.519	-12.519	0.000	0.000	0.000	0.000
119	A	133	GLU	-1	-0.942	-0.950	20.961	11.253	11.253	0.000	0.000	0.000	0.000
120	A	134	THR	0	-0.102	-0.054	18.520	0.084	0.084	0.000	0.000	0.000	0.000
121	A	135	LYS	1	0.942	0.960	20.105	-13.761	-13.761	0.000	0.000	0.000	0.000
122	A	136	PHE	0	-0.032	-0.036	15.575	-0.440	-0.440	0.000	0.000	0.000	0.000
123	A	137	ASP	-1	-0.903	-0.917	15.405	16.519	16.519	0.000	0.000	0.000	0.000
124	A	138	LEU	0	-0.005	-0.025	10.828	1.537	1.537	0.000	0.000	0.000	0.000
125	A	139	LEU	0	-0.032	-0.012	14.553	-0.923	-0.923	0.000	0.000	0.000	0.000
126	A	140	GLU	-1	-0.858	-0.919	13.481	21.910	21.910	0.000	0.000	0.000	0.000
127	A	141	LEU	0	-0.058	-0.032	14.463	-1.728	-1.728	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:ASP)