FMO DATABASE

FMODB ID: 8578Y

Calculation Name: 1TO0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TO0

Chain ID: A

ChEMBL ID:

UniProt ID: Q45601

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1441836.120453
FMO2-HF: Nuclear repulsion	1382726.484142
FMO2-HF: Total energy	-59109.636311
FMO2-MP2: Total energy	-59281.444958

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:1:MET)

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

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.
-6.756	-2.804	6.514	-4.482	-5.984	-0.01

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.019

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	A	3	ILE	0	0.039	0.027	3.614	-0.223	2.154	-0.006	-1.199	-1.172	0.003
4	A	4	ASN	0	-0.022	-0.010	6.424	0.113	0.113	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.030	0.023	9.957	0.144	0.144	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.016	-0.003	13.116	0.045	0.045	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.018	-0.020	16.028	0.047	0.047	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.002	0.010	19.307	0.008	0.008	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.015	0.013	23.011	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.806	0.931	23.529	0.147	0.147	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.011	-0.003	21.927	0.024	0.024	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.901	0.953	25.095	0.190	0.190	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.800	-0.911	27.344	-0.236	-0.236	0.000	0.000	0.000	0.000
14	A	14	LYS	1	1.026	1.006	26.338	0.179	0.179	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.059	0.033	26.160	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.020	0.021	23.478	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.909	0.946	22.024	0.300	0.300	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.008	0.008	21.396	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.045	0.023	21.536	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.006	-0.018	16.783	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.898	-0.936	16.821	-0.651	-0.651	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.899	-0.946	16.991	-0.425	-0.425	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.022	-0.018	15.331	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.006	-0.010	12.283	-0.105	-0.105	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.824	0.903	12.347	0.444	0.444	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.880	0.936	13.189	0.420	0.420	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.036	0.021	8.019	0.025	0.025	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.044	-0.012	8.107	-0.311	-0.311	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.025	-0.001	8.755	-0.083	-0.083	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.090	-0.048	6.438	0.218	0.218	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.022	0.005	2.676	-1.038	-0.347	0.115	-0.270	-0.536	-0.002
32	A	32	LYS	1	0.824	0.921	4.674	2.244	2.385	-0.001	-0.012	-0.128	0.000
33	A	33	ILE	0	0.010	0.011	6.443	-0.660	-0.660	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.878	-0.918	8.797	-1.048	-1.048	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.010	-0.020	11.352	0.041	0.041	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.002	-0.011	12.650	0.082	0.082	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.814	-0.892	16.163	-0.316	-0.316	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.028	-0.009	19.763	0.030	0.030	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.031	-0.030	22.343	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.788	-0.895	26.049	-0.170	-0.170	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.862	-0.923	28.287	-0.090	-0.090	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.908	0.946	31.705	0.088	0.088	0.000	0.000	0.000	0.000
43	A	52	MET	0	0.029	0.013	36.515	0.002	0.002	0.000	0.000	0.000	0.000
44	A	53	LYS	1	1.027	0.986	33.786	0.025	0.025	0.000	0.000	0.000	0.000
45	A	54	ILE	0	0.040	0.023	32.656	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	55	ILE	0	-0.003	0.001	30.788	0.001	0.001	0.000	0.000	0.000	0.000
47	A	56	LYS	1	0.891	0.942	28.263	0.038	0.038	0.000	0.000	0.000	0.000
48	A	57	ASP	-1	-0.767	-0.860	27.803	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	58	LYS	1	0.870	0.963	27.444	0.089	0.089	0.000	0.000	0.000	0.000
50	A	59	GLU	-1	-0.922	-0.991	25.442	-0.133	-0.133	0.000	0.000	0.000	0.000
51	A	60	GLY	0	0.028	0.008	23.769	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	61	ASP	-1	-0.852	-0.925	22.479	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	62	ARG	1	0.840	0.924	22.166	0.085	0.085	0.000	0.000	0.000	0.000
54	A	63	ILE	0	0.037	0.005	18.403	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	64	LEU	0	0.045	0.009	17.956	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	65	SER	0	-0.076	-0.009	17.988	0.016	0.016	0.000	0.000	0.000	0.000
57	A	66	LYS	1	0.831	0.898	15.451	0.139	0.139	0.000	0.000	0.000	0.000
58	A	67	ILE	0	-0.017	0.007	13.472	-0.064	-0.064	0.000	0.000	0.000	0.000
59	A	68	SER	0	-0.009	-0.022	10.766	0.036	0.036	0.000	0.000	0.000	0.000
60	A	69	PRO	0	0.014	-0.008	12.787	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	70	ASP	-1	-0.783	-0.848	9.443	1.097	1.097	0.000	0.000	0.000	0.000
62	A	71	ALA	0	-0.017	-0.002	8.954	0.249	0.249	0.000	0.000	0.000	0.000
63	A	72	HIS	0	0.055	0.055	8.875	0.069	0.069	0.000	0.000	0.000	0.000
64	A	73	VAL	0	-0.040	-0.028	10.350	-0.232	-0.232	0.000	0.000	0.000	0.000
65	A	74	ILE	0	0.019	0.017	10.495	0.051	0.051	0.000	0.000	0.000	0.000
66	A	75	ALA	0	0.002	-0.007	13.941	-0.068	-0.068	0.000	0.000	0.000	0.000
67	A	76	LEU	0	-0.027	0.000	15.429	0.017	0.017	0.000	0.000	0.000	0.000
68	A	77	ALA	0	-0.014	-0.010	18.956	0.011	0.011	0.000	0.000	0.000	0.000
69	A	78	ILE	0	0.027	0.018	22.475	0.003	0.003	0.000	0.000	0.000	0.000
70	A	79	GLU	-1	-0.868	-0.930	24.960	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	80	GLY	0	-0.059	-0.035	21.781	0.014	0.014	0.000	0.000	0.000	0.000
72	A	81	LYN	0	0.019	0.018	18.927	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	82	MET	0	-0.031	-0.025	20.404	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	83	LYS	1	0.845	0.923	15.076	0.069	0.069	0.000	0.000	0.000	0.000
75	A	84	THR	0	0.023	-0.016	19.873	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	85	SER	0	-0.007	-0.033	17.064	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.858	-0.912	15.962	-0.132	-0.132	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.857	-0.926	16.195	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	88	LEU	0	-0.065	-0.019	12.394	0.010	0.010	0.000	0.000	0.000	0.000
80	A	89	ALA	0	0.033	0.011	11.769	-0.050	-0.050	0.000	0.000	0.000	0.000
81	A	90	ASP	-1	-0.765	-0.858	11.337	0.214	0.214	0.000	0.000	0.000	0.000
82	A	91	THR	0	-0.030	-0.028	11.822	0.060	0.060	0.000	0.000	0.000	0.000
83	A	92	ILE	0	-0.042	-0.014	6.477	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	93	ASP	-1	-0.910	-0.946	6.908	0.862	0.862	0.000	0.000	0.000	0.000
85	A	94	LYS	1	0.793	0.863	8.717	0.065	0.065	0.000	0.000	0.000	0.000
86	A	95	LEU	0	-0.020	-0.003	7.177	0.044	0.044	0.000	0.000	0.000	0.000
87	A	96	ALA	0	0.000	0.002	5.291	0.298	0.298	0.000	0.000	0.000	0.000
88	A	97	THR	0	-0.007	-0.008	6.518	0.103	0.103	0.000	0.000	0.000	0.000
89	A	98	TYR	0	-0.076	-0.023	9.967	-0.123	-0.123	0.000	0.000	0.000	0.000
90	A	99	GLY	0	0.009	0.012	8.694	-0.104	-0.104	0.000	0.000	0.000	0.000
91	A	100	LYS	1	0.818	0.899	7.225	-0.453	-0.453	0.000	0.000	0.000	0.000
92	A	101	SER	0	0.034	0.017	2.501	-2.075	-3.480	5.469	-1.551	-2.513	0.008
93	A	102	LYS	1	0.818	0.891	2.610	-6.483	-4.457	0.938	-1.435	-1.529	-0.019
94	A	103	VAL	0	0.061	0.041	5.031	0.362	0.362	0.000	0.000	0.000	0.000
95	A	104	THR	0	-0.047	-0.025	7.159	-0.381	-0.381	0.000	0.000	0.000	0.000
96	A	105	PHE	0	0.047	0.030	8.821	0.184	0.184	0.000	0.000	0.000	0.000
97	A	106	VAL	0	-0.001	-0.005	12.827	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	107	ILE	0	-0.013	-0.004	16.446	0.029	0.029	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.056	-0.001	19.344	0.002	0.002	0.000	0.000	0.000	0.000
100	A	109	GLY	0	0.044	0.022	22.699	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	110	SER	0	-0.023	-0.033	25.786	0.003	0.003	0.000	0.000	0.000	0.000
102	A	111	LEU	0	-0.045	-0.012	28.825	0.009	0.009	0.000	0.000	0.000	0.000
103	A	112	GLY	0	0.055	0.040	26.224	0.009	0.009	0.000	0.000	0.000	0.000
104	A	113	LEU	0	-0.040	-0.018	20.529	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	114	SER	0	-0.043	-0.054	24.699	0.016	0.016	0.000	0.000	0.000	0.000
106	A	115	ASP	-1	-0.813	-0.924	25.242	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	116	THR	0	-0.006	-0.006	23.453	0.010	0.010	0.000	0.000	0.000	0.000
108	A	117	VAL	0	0.017	0.014	19.738	0.012	0.012	0.000	0.000	0.000	0.000
109	A	118	MET	0	-0.011	0.003	20.467	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	119	LYS	1	0.868	0.938	22.690	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	120	ARG	1	0.817	0.910	13.318	-0.156	-0.156	0.000	0.000	0.000	0.000
112	A	121	ALA	0	-0.056	-0.024	17.085	0.020	0.020	0.000	0.000	0.000	0.000
113	A	122	ASP	-1	-0.790	-0.875	14.245	0.267	0.267	0.000	0.000	0.000	0.000
114	A	123	GLU	-1	-0.859	-0.934	13.774	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	124	LYS	1	0.853	0.903	17.041	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	125	LEU	0	-0.001	-0.003	14.477	0.010	0.010	0.000	0.000	0.000	0.000
117	A	126	SER	0	-0.023	0.001	18.393	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	127	PHE	0	0.050	-0.007	15.953	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	128	SER	0	0.027	0.016	21.821	0.009	0.009	0.000	0.000	0.000	0.000
120	A	129	LYS	1	0.992	0.997	25.604	0.064	0.064	0.000	0.000	0.000	0.000
121	A	130	MET	0	-0.058	-0.024	28.591	0.007	0.007	0.000	0.000	0.000	0.000
122	A	131	THR	0	0.013	0.002	27.703	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	132	PHE	0	0.021	0.013	23.738	0.001	0.001	0.000	0.000	0.000	0.000
124	A	133	PRO	0	0.030	0.015	26.740	0.000	0.000	0.000	0.000	0.000	0.000
125	A	134	HIS	0	0.077	0.024	23.214	-0.032	-0.032	0.000	0.000	0.000	0.000
126	A	135	GLN	0	-0.044	-0.038	22.438	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	136	LEU	0	0.013	-0.004	22.625	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	137	MET	0	0.009	0.019	19.272	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	138	ARG	1	0.849	0.914	17.752	0.344	0.344	0.000	0.000	0.000	0.000
130	A	139	LEU	0	-0.010	-0.004	17.385	-0.060	-0.060	0.000	0.000	0.000	0.000
131	A	140	ILE	0	-0.001	0.005	18.467	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	141	LEU	0	-0.005	0.009	13.180	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	142	VAL	0	0.011	-0.008	12.897	-0.064	-0.064	0.000	0.000	0.000	0.000
134	A	143	GLU	-1	-0.767	-0.829	13.507	-0.424	-0.424	0.000	0.000	0.000	0.000
135	A	144	GLN	0	0.015	-0.006	15.169	0.021	0.021	0.000	0.000	0.000	0.000
136	A	145	ILE	0	0.010	0.014	8.725	0.002	0.002	0.000	0.000	0.000	0.000
137	A	146	TYR	0	-0.006	-0.005	10.502	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	147	ARG	1	0.851	0.911	12.036	0.334	0.334	0.000	0.000	0.000	0.000
139	A	148	ALA	0	0.037	0.032	10.851	0.059	0.059	0.000	0.000	0.000	0.000
140	A	149	PHE	0	0.011	-0.001	3.931	-0.037	0.085	-0.001	-0.015	-0.106	0.000
141	A	150	ARG	1	0.814	0.911	9.646	0.494	0.494	0.000	0.000	0.000	0.000
142	A	151	ILE	0	0.017	0.006	12.981	0.059	0.059	0.000	0.000	0.000	0.000
143	A	152	ASN	0	-0.009	-0.015	8.663	0.085	0.085	0.000	0.000	0.000	0.000
144	A	153	ARG	1	0.849	0.935	8.604	-0.219	-0.219	0.000	0.000	0.000	0.000
145	A	154	GLY	0	0.000	0.013	12.588	0.002	0.002	0.000	0.000	0.000	0.000
146	A	155	GLU	-1	-0.891	-0.954	14.424	-0.323	-0.323	0.000	0.000	0.000	0.000
147	A	156	PRO	0	0.021	0.019	16.585	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	157	TYR	0	-0.064	-0.058	16.880	-0.019	-0.019	0.000	0.000	0.000	0.000

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