FMO DATABASE

FMODB ID: R82V8

Calculation Name: 3TOW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TOW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H7P6

Base Structure: X-ray

Registration Date: 2023-09-23

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	152
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1456439.763887
FMO2-HF: Nuclear repulsion	1395410.687651
FMO2-HF: Total energy	-61029.076236
FMO2-MP2: Total energy	-61204.489556

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:47:MET)

Summations of interaction energy for fragment #1(A:47: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.
-7.376	1.571	7.079	-5.133	-10.892	-0.016

Interaction energy analysis for fragmet #1(A:47:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.049 / 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	49	PRO	0	-0.016	-0.022	3.548	-1.595	1.187	-0.005	-1.414	-1.364	0.007
4	A	50	ILE	0	-0.014	0.002	5.367	0.346	0.346	0.000	0.000	0.000	0.000
5	A	51	THR	0	-0.042	-0.053	7.393	0.035	0.035	0.000	0.000	0.000	0.000
6	A	52	GLY	0	0.003	0.006	10.675	0.077	0.077	0.000	0.000	0.000	0.000
7	A	53	VAL	0	-0.024	-0.023	11.187	0.080	0.080	0.000	0.000	0.000	0.000
8	A	54	GLY	0	0.009	0.009	13.511	-0.060	-0.060	0.000	0.000	0.000	0.000
9	A	55	VAL	0	-0.036	-0.020	15.947	0.071	0.071	0.000	0.000	0.000	0.000
10	A	56	VAL	0	0.029	0.021	17.925	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	57	ALA	0	0.001	-0.005	20.474	0.028	0.028	0.000	0.000	0.000	0.000
12	A	58	SER	0	-0.024	-0.011	22.797	0.031	0.031	0.000	0.000	0.000	0.000
13	A	59	ARG	1	0.950	0.961	18.103	-0.454	-0.454	0.000	0.000	0.000	0.000
14	A	60	ASN	0	-0.013	-0.010	18.482	0.062	0.062	0.000	0.000	0.000	0.000
15	A	61	ARG	1	0.896	0.951	20.858	-0.161	-0.161	0.000	0.000	0.000	0.000
16	A	62	ALA	0	0.046	0.042	15.998	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	63	PRO	0	0.004	0.001	16.457	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	64	THR	0	0.041	0.002	16.343	0.044	0.044	0.000	0.000	0.000	0.000
19	A	65	GLY	0	0.031	0.016	13.608	-0.055	-0.055	0.000	0.000	0.000	0.000
20	A	66	TYR	0	-0.035	0.006	11.645	-0.068	-0.068	0.000	0.000	0.000	0.000
21	A	67	ASP	-1	-0.880	-0.915	7.948	1.145	1.145	0.000	0.000	0.000	0.000
22	A	68	VAL	0	-0.017	-0.034	11.506	-0.058	-0.058	0.000	0.000	0.000	0.000
23	A	69	VAL	0	-0.027	-0.009	9.815	0.115	0.115	0.000	0.000	0.000	0.000
24	A	70	ALA	0	-0.016	-0.025	12.324	-0.115	-0.115	0.000	0.000	0.000	0.000
25	A	71	GLN	0	-0.067	-0.037	13.825	-0.068	-0.068	0.000	0.000	0.000	0.000
26	A	72	THR	0	-0.028	-0.037	12.538	0.131	0.131	0.000	0.000	0.000	0.000
27	A	73	ALA	0	-0.027	-0.016	8.834	0.065	0.065	0.000	0.000	0.000	0.000
28	A	74	ASP	-1	-0.850	-0.898	10.657	0.762	0.762	0.000	0.000	0.000	0.000
29	A	75	GLY	0	0.026	0.022	14.031	-0.094	-0.094	0.000	0.000	0.000	0.000
30	A	76	VAL	0	-0.023	-0.001	16.004	-0.095	-0.095	0.000	0.000	0.000	0.000
31	A	77	ASP	-1	-0.810	-0.888	16.813	0.515	0.515	0.000	0.000	0.000	0.000
32	A	78	ALA	0	0.017	0.002	15.326	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	79	ASP	-1	-0.747	-0.866	17.285	0.290	0.290	0.000	0.000	0.000	0.000
34	A	80	LEU	0	-0.012	-0.002	16.131	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	81	TRP	0	-0.043	-0.025	20.473	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	82	LYS	1	0.901	0.961	24.221	-0.163	-0.163	0.000	0.000	0.000	0.000
37	A	83	ASP	-1	-0.774	-0.881	26.424	0.192	0.192	0.000	0.000	0.000	0.000
38	A	84	GLY	0	-0.051	-0.048	29.481	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	85	LEU	0	0.032	0.015	32.925	0.000	0.000	0.000	0.000	0.000	0.000
40	A	86	PHE	0	-0.002	-0.013	36.400	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	87	LYS	1	0.889	0.955	33.945	-0.110	-0.110	0.000	0.000	0.000	0.000
42	A	88	SER	0	0.040	0.019	34.047	0.006	0.006	0.000	0.000	0.000	0.000
43	A	89	LYS	1	0.829	0.922	25.316	-0.254	-0.254	0.000	0.000	0.000	0.000
44	A	90	VAL	0	-0.044	-0.017	26.624	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	91	THR	0	-0.018	-0.009	23.023	0.003	0.003	0.000	0.000	0.000	0.000
46	A	92	ARG	1	0.783	0.878	21.089	-0.200	-0.200	0.000	0.000	0.000	0.000
47	A	93	TYR	0	-0.012	-0.020	16.567	0.019	0.019	0.000	0.000	0.000	0.000
48	A	94	LEU	0	0.003	0.015	11.824	-0.058	-0.058	0.000	0.000	0.000	0.000
49	A	95	CYS	0	-0.043	-0.007	12.907	0.062	0.062	0.000	0.000	0.000	0.000
50	A	96	PHE	0	0.039	-0.001	6.321	-0.147	-0.147	0.000	0.000	0.000	0.000
51	A	97	THR	0	0.029	0.008	9.353	0.036	0.036	0.000	0.000	0.000	0.000
52	A	98	ARG	1	0.886	0.935	2.678	-4.383	-3.053	1.478	-0.738	-2.070	-0.003
53	A	99	SER	0	-0.024	-0.003	7.588	-0.303	-0.303	0.000	0.000	0.000	0.000
54	A	100	PHE	0	-0.019	0.003	8.396	0.051	0.051	0.000	0.000	0.000	0.000
55	A	101	SER	0	0.025	0.027	12.663	0.022	0.022	0.000	0.000	0.000	0.000
56	A	102	LYS	1	0.984	0.967	11.970	1.048	1.048	0.000	0.000	0.000	0.000
57	A	103	GLU	-1	-0.884	-0.930	16.187	-0.343	-0.343	0.000	0.000	0.000	0.000
58	A	104	ASN	0	-0.010	-0.018	19.298	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	105	SER	0	-0.005	-0.001	15.631	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	106	HIS	0	0.021	0.024	16.879	-0.089	-0.089	0.000	0.000	0.000	0.000
61	A	107	LEU	0	-0.049	-0.019	19.287	0.027	0.027	0.000	0.000	0.000	0.000
62	A	108	GLY	0	-0.029	-0.001	15.712	0.029	0.029	0.000	0.000	0.000	0.000
63	A	109	ASN	0	-0.027	-0.017	15.352	0.007	0.007	0.000	0.000	0.000	0.000
64	A	110	VAL	0	0.002	-0.003	10.438	-0.075	-0.075	0.000	0.000	0.000	0.000
65	A	111	LEU	0	-0.016	0.006	9.394	0.162	0.162	0.000	0.000	0.000	0.000
66	A	112	VAL	0	0.011	-0.018	10.591	-0.169	-0.169	0.000	0.000	0.000	0.000
67	A	113	ASP	-1	-0.795	-0.898	12.881	-0.106	-0.106	0.000	0.000	0.000	0.000
68	A	114	MET	0	-0.036	-0.009	12.200	0.043	0.043	0.000	0.000	0.000	0.000
69	A	115	LYS	1	0.868	0.942	15.484	0.094	0.094	0.000	0.000	0.000	0.000
70	A	116	LEU	0	0.009	0.022	18.682	0.004	0.004	0.000	0.000	0.000	0.000
71	A	117	ILE	0	-0.016	-0.012	20.589	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	118	ASP	-1	-0.806	-0.888	24.314	0.079	0.079	0.000	0.000	0.000	0.000
73	A	119	ILE	0	-0.030	-0.023	27.659	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	120	LYS	1	0.812	0.882	29.266	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	121	ASP	-1	-0.801	-0.872	27.926	0.015	0.015	0.000	0.000	0.000	0.000
76	A	122	THR	0	0.006	0.003	29.295	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	123	LEU	0	-0.005	-0.001	23.552	0.006	0.006	0.000	0.000	0.000	0.000
78	A	124	PRO	0	0.006	0.013	23.003	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	125	VAL	0	0.072	0.017	24.500	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	126	GLY	0	-0.033	-0.024	22.255	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	127	PHE	0	-0.034	-0.010	17.899	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	128	ILE	0	0.050	0.026	18.695	0.012	0.012	0.000	0.000	0.000	0.000
83	A	129	PRO	0	-0.016	-0.015	20.384	0.013	0.013	0.000	0.000	0.000	0.000
84	A	130	ILE	0	0.021	0.007	16.330	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	131	GLN	0	-0.069	-0.035	20.943	0.017	0.017	0.000	0.000	0.000	0.000
86	A	132	GLU	-1	-0.902	-0.960	23.588	0.023	0.023	0.000	0.000	0.000	0.000
87	A	133	THR	0	-0.060	-0.029	22.147	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	134	VAL	0	0.007	-0.003	18.555	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	135	ASP	-1	-0.783	-0.899	21.863	0.167	0.167	0.000	0.000	0.000	0.000
90	A	136	THR	0	-0.028	-0.029	23.744	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	137	GLN	0	-0.025	0.009	25.296	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	138	GLU	-1	-0.898	-0.932	26.852	0.084	0.084	0.000	0.000	0.000	0.000
93	A	139	VAL	0	-0.023	-0.006	26.423	0.005	0.005	0.000	0.000	0.000	0.000
94	A	140	ALA	0	0.023	0.025	22.574	0.018	0.018	0.000	0.000	0.000	0.000
95	A	141	PHE	0	0.026	-0.010	19.760	0.022	0.022	0.000	0.000	0.000	0.000
96	A	142	ARG	1	0.961	0.988	25.524	-0.132	-0.132	0.000	0.000	0.000	0.000
97	A	143	LYS	1	0.949	0.975	26.891	-0.090	-0.090	0.000	0.000	0.000	0.000
98	A	144	LYS	1	0.870	0.919	23.624	-0.102	-0.102	0.000	0.000	0.000	0.000
99	A	145	ARG	1	0.938	0.963	23.664	0.003	0.003	0.000	0.000	0.000	0.000
100	A	146	LEU	0	0.036	0.029	16.024	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	147	CYS	0	-0.051	-0.021	19.608	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	148	ILE	0	0.035	0.014	14.976	0.018	0.018	0.000	0.000	0.000	0.000
103	A	149	LYS	1	0.951	0.993	15.897	0.303	0.303	0.000	0.000	0.000	0.000
104	A	150	PHE	0	0.029	0.013	12.524	-0.050	-0.050	0.000	0.000	0.000	0.000
105	A	151	ILE	0	-0.040	-0.014	15.513	0.079	0.079	0.000	0.000	0.000	0.000
106	A	152	PRO	0	0.085	0.036	15.798	-0.087	-0.087	0.000	0.000	0.000	0.000
107	A	153	ARG	1	0.907	0.953	10.813	1.494	1.494	0.000	0.000	0.000	0.000
108	A	154	ASP	-1	-0.802	-0.914	14.712	-0.949	-0.949	0.000	0.000	0.000	0.000
109	A	155	SER	0	-0.090	-0.041	17.292	0.064	0.064	0.000	0.000	0.000	0.000
110	A	156	THR	0	-0.023	-0.010	13.363	0.089	0.089	0.000	0.000	0.000	0.000
111	A	157	GLU	-1	-0.869	-0.929	13.155	-0.853	-0.853	0.000	0.000	0.000	0.000
112	A	158	ALA	0	-0.046	-0.021	9.612	-0.324	-0.324	0.000	0.000	0.000	0.000
113	A	159	ALA	0	0.015	0.010	8.584	0.308	0.308	0.000	0.000	0.000	0.000
114	A	160	ILE	0	-0.013	-0.008	7.352	-0.326	-0.326	0.000	0.000	0.000	0.000
115	A	161	CYS	0	-0.012	0.013	2.618	-0.915	-0.540	3.373	-1.036	-2.711	-0.008
116	A	162	ASP	-1	-0.790	-0.872	2.820	3.793	6.557	2.062	-1.506	-3.321	-0.011
117	A	163	ILE	0	0.008	0.006	4.811	-1.340	-1.234	0.002	-0.045	-0.063	0.000
118	A	164	ARG	1	0.919	0.962	4.370	-1.832	-1.719	-0.001	-0.003	-0.108	0.000
119	A	165	ILE	0	0.009	0.002	8.294	-0.264	-0.264	0.000	0.000	0.000	0.000
120	A	166	MET	0	0.011	0.007	11.284	0.171	0.171	0.000	0.000	0.000	0.000
121	A	167	GLY	0	0.066	0.024	13.844	-0.073	-0.073	0.000	0.000	0.000	0.000
122	A	168	ARG	1	0.843	0.886	17.098	-0.239	-0.239	0.000	0.000	0.000	0.000
123	A	169	THR	0	-0.048	-0.019	19.105	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	170	LYS	1	0.860	0.931	15.488	-0.556	-0.556	0.000	0.000	0.000	0.000
125	A	171	GLN	0	0.012	0.015	13.857	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	172	ALA	0	-0.041	-0.007	8.968	0.075	0.075	0.000	0.000	0.000	0.000
127	A	173	PRO	0	0.005	-0.013	7.089	-0.085	-0.085	0.000	0.000	0.000	0.000
128	A	174	PRO	0	0.056	0.013	9.659	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	175	GLN	0	-0.031	-0.011	6.891	0.066	0.066	0.000	0.000	0.000	0.000
130	A	176	TYR	0	-0.100	-0.075	3.346	-0.944	-0.366	0.022	-0.233	-0.367	-0.002
131	A	177	THR	0	0.021	0.025	8.767	-0.057	-0.057	0.000	0.000	0.000	0.000
132	A	178	PHE	0	-0.009	0.005	11.671	0.060	0.060	0.000	0.000	0.000	0.000
133	A	179	ILE	0	0.003	-0.013	13.621	-0.063	-0.063	0.000	0.000	0.000	0.000
134	A	180	GLY	0	-0.007	-0.006	16.034	-0.038	-0.038	0.000	0.000	0.000	0.000
135	A	181	GLU	-1	-0.837	-0.902	17.121	0.297	0.297	0.000	0.000	0.000	0.000
136	A	182	LEU	0	-0.012	-0.006	19.236	-0.042	-0.042	0.000	0.000	0.000	0.000
137	A	183	ASN	0	-0.062	-0.051	20.304	0.005	0.005	0.000	0.000	0.000	0.000
138	A	184	SER	0	0.010	0.016	21.924	0.008	0.008	0.000	0.000	0.000	0.000
139	A	185	MET	0	-0.017	0.011	16.782	0.049	0.049	0.000	0.000	0.000	0.000
140	A	186	GLY	0	-0.001	-0.002	15.754	-0.046	-0.046	0.000	0.000	0.000	0.000
141	A	187	ILE	0	0.010	-0.004	12.602	0.106	0.106	0.000	0.000	0.000	0.000
142	A	188	TRP	0	0.042	0.010	9.448	-0.122	-0.122	0.000	0.000	0.000	0.000
143	A	189	TYR	0	-0.001	-0.009	7.572	0.219	0.219	0.000	0.000	0.000	0.000
144	A	190	ARG	1	0.949	0.984	2.867	-0.947	-0.212	0.150	-0.131	-0.754	0.001
145	A	191	MET	0	0.031	0.031	5.731	-0.053	-0.053	0.000	0.000	0.000	0.000
146	A	192	GLY	0	-0.010	-0.010	4.637	-0.261	-0.172	-0.001	-0.024	-0.063	0.000
147	A	193	HIS	0	-0.019	-0.041	5.370	0.437	0.512	-0.001	-0.003	-0.071	0.000
148	A	194	HIS	0	0.062	0.030	7.488	-0.365	-0.365	0.000	0.000	0.000	0.000
149	A	195	HIS	0	0.048	0.023	7.692	-0.454	-0.454	0.000	0.000	0.000	0.000
150	A	196	HIS	0	-0.134	-0.077	8.865	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	197	HIS	0	-0.038	-0.014	10.858	0.188	0.188	0.000	0.000	0.000	0.000
152	A	198	HIS	0	-0.014	0.011	6.350	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:47:MET)