FMO DATABASE

FMODB ID: N98VQ

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	OptAll
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	-1447029.253702
FMO2-HF: Nuclear repulsion	1387919.099122
FMO2-HF: Total energy	-59110.154579
FMO2-MP2: Total energy	-59281.9502

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.
-8.316	-4.961	7.96	-4.746	-6.567	-0.013

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 : 0.017 / q_NPA : 0.024

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	0.036	0.019	3.574	-0.025	2.147	-0.005	-1.113	-1.054	0.004
4	A	4	ASN	0	-0.041	-0.019	6.684	0.118	0.118	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.026	0.009	10.094	0.136	0.136	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.002	0.016	13.702	0.042	0.042	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.026	-0.022	16.151	0.033	0.033	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.003	0.013	19.686	0.005	0.005	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.025	0.021	23.293	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.822	0.938	23.606	0.142	0.142	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.019	0.002	22.495	0.024	0.024	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.920	0.954	25.532	0.187	0.187	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.789	-0.894	27.446	-0.227	-0.227	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.997	0.989	26.638	0.185	0.185	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.061	0.032	26.183	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.024	0.018	23.918	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.820	0.885	22.106	0.315	0.315	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.017	0.018	21.408	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.036	0.020	21.387	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.011	-0.017	16.946	-0.038	-0.038	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.867	-0.923	16.807	-0.655	-0.655	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.882	-0.927	17.293	-0.433	-0.433	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.022	-0.026	15.451	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.025	0.006	12.360	-0.115	-0.115	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.807	0.901	12.147	0.451	0.451	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.856	0.923	13.081	0.402	0.402	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.006	0.002	8.046	0.034	0.034	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.049	-0.027	8.310	-0.314	-0.314	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.035	0.001	8.960	-0.104	-0.104	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.085	-0.060	6.754	0.208	0.208	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.018	-0.002	3.157	-0.923	-0.527	0.020	-0.115	-0.302	-0.001
32	A	32	LYS	1	0.828	0.921	4.691	2.214	2.337	-0.001	-0.008	-0.113	0.000
33	A	33	ILE	0	0.007	0.021	6.596	-0.643	-0.643	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.877	-0.935	8.759	-1.039	-1.039	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.007	-0.010	11.421	0.051	0.051	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.000	-0.004	12.761	0.065	0.065	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.779	-0.884	16.500	-0.309	-0.309	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.007	0.005	19.593	0.028	0.028	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.038	-0.050	22.477	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.806	-0.901	26.279	-0.168	-0.168	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.826	-0.894	28.131	-0.094	-0.094	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.879	0.939	31.868	0.091	0.091	0.000	0.000	0.000	0.000
43	A	52	MET	0	0.018	0.006	37.030	0.002	0.002	0.000	0.000	0.000	0.000
44	A	53	LYS	1	1.003	0.977	34.490	0.023	0.023	0.000	0.000	0.000	0.000
45	A	54	ILE	0	0.075	0.033	32.844	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	55	ILE	0	-0.009	0.012	30.551	0.000	0.000	0.000	0.000	0.000	0.000
47	A	56	LYS	1	0.862	0.910	28.789	0.032	0.032	0.000	0.000	0.000	0.000
48	A	57	ASP	-1	-0.788	-0.865	27.721	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	58	LYS	1	0.870	0.940	27.286	0.095	0.095	0.000	0.000	0.000	0.000
50	A	59	GLU	-1	-0.876	-0.973	25.648	-0.133	-0.133	0.000	0.000	0.000	0.000
51	A	60	GLY	0	0.022	0.003	23.747	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	61	ASP	-1	-0.833	-0.923	22.560	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	62	ARG	1	0.820	0.914	22.447	0.088	0.088	0.000	0.000	0.000	0.000
54	A	63	ILE	0	0.051	0.015	18.371	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	64	LEU	0	0.043	0.018	18.048	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	65	SER	0	-0.085	-0.035	18.035	0.014	0.014	0.000	0.000	0.000	0.000
57	A	66	LYS	1	0.832	0.903	15.475	0.141	0.141	0.000	0.000	0.000	0.000
58	A	67	ILE	0	0.002	0.018	13.630	-0.075	-0.075	0.000	0.000	0.000	0.000
59	A	68	SER	0	0.006	-0.013	10.619	0.036	0.036	0.000	0.000	0.000	0.000
60	A	69	PRO	0	-0.017	-0.015	12.564	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	70	ASP	-1	-0.739	-0.830	9.279	1.089	1.089	0.000	0.000	0.000	0.000
62	A	71	ALA	0	-0.020	0.004	9.069	0.226	0.226	0.000	0.000	0.000	0.000
63	A	72	HIS	0	0.020	0.026	9.145	0.098	0.098	0.000	0.000	0.000	0.000
64	A	73	VAL	0	-0.053	-0.031	10.966	-0.220	-0.220	0.000	0.000	0.000	0.000
65	A	74	ILE	0	0.010	0.008	10.960	0.045	0.045	0.000	0.000	0.000	0.000
66	A	75	ALA	0	-0.001	-0.011	14.668	-0.065	-0.065	0.000	0.000	0.000	0.000
67	A	76	LEU	0	-0.019	-0.009	15.957	0.014	0.014	0.000	0.000	0.000	0.000
68	A	77	ALA	0	-0.017	-0.016	19.519	0.011	0.011	0.000	0.000	0.000	0.000
69	A	78	ILE	0	0.005	0.008	23.108	0.005	0.005	0.000	0.000	0.000	0.000
70	A	79	GLU	-1	-0.855	-0.926	25.154	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	80	GLY	0	-0.041	-0.009	22.280	0.013	0.013	0.000	0.000	0.000	0.000
72	A	81	LYN	0	0.033	0.020	19.090	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	82	MET	0	-0.021	-0.017	20.592	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	83	LYS	1	0.835	0.916	15.147	0.079	0.079	0.000	0.000	0.000	0.000
75	A	84	THR	0	-0.020	-0.031	20.201	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	85	SER	0	-0.004	-0.039	17.278	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.838	-0.904	15.952	-0.133	-0.133	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.830	-0.900	16.144	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	88	LEU	0	-0.045	-0.007	12.448	0.013	0.013	0.000	0.000	0.000	0.000
80	A	89	ALA	0	0.015	0.006	11.941	-0.051	-0.051	0.000	0.000	0.000	0.000
81	A	90	ASP	-1	-0.770	-0.860	11.317	0.203	0.203	0.000	0.000	0.000	0.000
82	A	91	THR	0	-0.013	-0.027	12.035	0.057	0.057	0.000	0.000	0.000	0.000
83	A	92	ILE	0	-0.045	-0.018	6.664	0.020	0.020	0.000	0.000	0.000	0.000
84	A	93	ASP	-1	-0.911	-0.955	7.190	0.721	0.721	0.000	0.000	0.000	0.000
85	A	94	LYS	1	0.805	0.870	8.288	0.104	0.104	0.000	0.000	0.000	0.000
86	A	95	LEU	0	-0.015	-0.006	7.458	0.118	0.118	0.000	0.000	0.000	0.000
87	A	96	ALA	0	-0.001	0.010	5.257	0.335	0.335	0.000	0.000	0.000	0.000
88	A	97	THR	0	-0.015	-0.011	6.673	0.118	0.118	0.000	0.000	0.000	0.000
89	A	98	TYR	0	-0.063	-0.025	10.219	-0.134	-0.134	0.000	0.000	0.000	0.000
90	A	99	GLY	0	0.012	0.014	8.447	-0.121	-0.121	0.000	0.000	0.000	0.000
91	A	100	LYS	1	0.802	0.886	7.324	-0.203	-0.203	0.000	0.000	0.000	0.000
92	A	101	SER	0	0.008	0.001	2.292	-3.825	-5.231	6.166	-1.769	-2.991	0.008
93	A	102	LYS	1	0.825	0.894	2.456	-6.793	-4.965	1.782	-1.721	-1.888	-0.024
94	A	103	VAL	0	0.054	0.032	5.273	0.321	0.441	-0.001	-0.006	-0.112	0.000
95	A	104	THR	0	-0.056	-0.043	7.705	-0.253	-0.253	0.000	0.000	0.000	0.000
96	A	105	PHE	0	0.074	0.045	9.395	0.181	0.181	0.000	0.000	0.000	0.000
97	A	106	VAL	0	-0.010	-0.010	13.269	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	107	ILE	0	-0.017	0.006	16.903	0.026	0.026	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.053	0.005	19.860	0.004	0.004	0.000	0.000	0.000	0.000
100	A	109	GLY	0	0.053	0.024	23.357	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	110	SER	0	-0.038	-0.038	26.466	0.004	0.004	0.000	0.000	0.000	0.000
102	A	111	LEU	0	-0.027	-0.006	29.378	0.009	0.009	0.000	0.000	0.000	0.000
103	A	112	GLY	0	0.002	0.022	26.752	0.012	0.012	0.000	0.000	0.000	0.000
104	A	113	LEU	0	-0.005	-0.018	21.207	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	114	SER	0	-0.029	-0.025	25.167	0.016	0.016	0.000	0.000	0.000	0.000
106	A	115	ASP	-1	-0.783	-0.890	25.329	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	116	THR	0	0.000	0.018	23.815	0.014	0.014	0.000	0.000	0.000	0.000
108	A	117	VAL	0	0.045	0.022	19.978	0.013	0.013	0.000	0.000	0.000	0.000
109	A	118	MET	0	-0.062	-0.028	21.142	0.003	0.003	0.000	0.000	0.000	0.000
110	A	119	LYS	1	0.861	0.915	23.201	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	120	ARG	1	0.821	0.903	13.552	-0.190	-0.190	0.000	0.000	0.000	0.000
112	A	121	ALA	0	-0.049	-0.029	17.512	0.025	0.025	0.000	0.000	0.000	0.000
113	A	122	ASP	-1	-0.761	-0.837	14.449	0.280	0.280	0.000	0.000	0.000	0.000
114	A	123	GLU	-1	-0.854	-0.915	13.978	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	124	LYS	1	0.847	0.903	17.201	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	125	LEU	0	0.007	0.006	15.092	0.011	0.011	0.000	0.000	0.000	0.000
117	A	126	SER	0	-0.048	-0.022	19.023	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	127	PHE	0	0.064	0.002	16.392	0.000	0.000	0.000	0.000	0.000	0.000
119	A	128	SER	0	0.009	0.005	22.376	0.006	0.006	0.000	0.000	0.000	0.000
120	A	129	LYS	1	0.961	0.968	26.240	0.069	0.069	0.000	0.000	0.000	0.000
121	A	130	MET	0	-0.043	0.000	29.263	0.009	0.009	0.000	0.000	0.000	0.000
122	A	131	THR	0	0.019	-0.002	28.243	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	132	PHE	0	0.035	0.015	24.090	0.001	0.001	0.000	0.000	0.000	0.000
124	A	133	PRO	0	0.026	0.013	26.856	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	134	HIS	0	0.046	0.030	23.823	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	135	GLN	0	-0.004	-0.020	22.838	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	136	LEU	0	-0.006	-0.008	23.045	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	137	MET	0	-0.001	0.008	19.729	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	138	ARG	1	0.868	0.932	18.467	0.327	0.327	0.000	0.000	0.000	0.000
130	A	139	LEU	0	-0.004	0.002	17.937	-0.058	-0.058	0.000	0.000	0.000	0.000
131	A	140	ILE	0	-0.009	-0.006	18.534	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	141	LEU	0	-0.007	0.009	13.775	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	142	VAL	0	0.010	0.001	13.210	-0.060	-0.060	0.000	0.000	0.000	0.000
134	A	143	GLU	-1	-0.777	-0.829	13.922	-0.416	-0.416	0.000	0.000	0.000	0.000
135	A	144	GLN	0	0.030	0.019	15.355	0.014	0.014	0.000	0.000	0.000	0.000
136	A	145	ILE	0	0.016	0.011	9.119	0.006	0.006	0.000	0.000	0.000	0.000
137	A	146	TYR	0	0.003	-0.006	10.619	-0.055	-0.055	0.000	0.000	0.000	0.000
138	A	147	ARG	1	0.831	0.895	12.173	0.323	0.323	0.000	0.000	0.000	0.000
139	A	148	ALA	0	0.040	0.030	11.153	0.063	0.063	0.000	0.000	0.000	0.000
140	A	149	PHE	0	-0.001	-0.011	4.152	-0.083	0.039	-0.001	-0.014	-0.107	0.000
141	A	150	ARG	1	0.771	0.898	9.522	0.471	0.471	0.000	0.000	0.000	0.000
142	A	151	ILE	0	0.022	0.006	12.823	0.070	0.070	0.000	0.000	0.000	0.000
143	A	152	ASN	0	-0.017	-0.014	8.956	0.089	0.089	0.000	0.000	0.000	0.000
144	A	153	ARG	1	0.843	0.925	8.554	-0.156	-0.156	0.000	0.000	0.000	0.000
145	A	154	GLY	0	0.007	0.013	12.492	0.018	0.018	0.000	0.000	0.000	0.000
146	A	155	GLU	-1	-0.838	-0.895	14.330	-0.319	-0.319	0.000	0.000	0.000	0.000
147	A	156	PRO	0	0.012	0.006	16.546	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	157	TYR	0	-0.042	-0.050	17.204	-0.028	-0.028	0.000	0.000	0.000	0.000

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