FMO DATABASE

FMODB ID: V57G1

Calculation Name: 2EUI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EUI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HX01

Base Structure: X-ray

Registration Date: 2023-09-20

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	153
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1544042.035773
FMO2-HF: Nuclear repulsion	1480955.59868
FMO2-HF: Total energy	-63086.437094
FMO2-MP2: Total energy	-63271.038548

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.
-14.501	-15.959	22.568	-8.129	-12.978	-0.042

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 : -0.041 / q_NPA : -0.002

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	-0.017	-0.001	3.884	1.568	2.851	-0.005	-0.497	-0.780	0.002
4	A	4	VAL	0	0.029	0.012	6.326	0.038	0.038	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.037	-0.019	9.699	0.298	0.298	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.003	-0.002	13.064	0.025	0.025	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.011	-0.017	14.315	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.041	-0.047	17.476	0.044	0.044	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.897	-0.940	16.784	-0.055	-0.055	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.124	0.058	12.114	0.080	0.080	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.031	0.005	15.587	0.077	0.077	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.814	-0.912	18.048	0.287	0.287	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.021	0.003	10.540	0.037	0.037	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.002	-0.025	12.932	0.104	0.104	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.022	-0.012	14.785	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.015	0.005	15.955	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.001	-0.006	11.143	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.013	0.000	15.335	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.041	-0.015	17.522	-0.037	-0.037	0.000	0.000	0.000	0.000
20	A	20	LYS	1	1.002	1.013	16.014	-0.780	-0.780	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.033	-0.024	16.548	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.882	0.943	18.335	-0.298	-0.298	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.902	-0.969	21.700	0.382	0.382	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.074	-0.037	19.617	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.053	-0.028	17.396	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.029	0.032	23.501	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.057	-0.018	25.061	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.042	0.024	26.782	0.018	0.018	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.079	0.026	24.935	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.087	-0.049	25.128	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.078	0.028	24.419	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.871	-0.939	24.685	0.180	0.180	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.011	-0.006	26.821	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.016	-0.003	22.475	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.912	0.949	22.016	-0.216	-0.216	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.915	0.955	23.276	-0.117	-0.117	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.002	-0.008	22.532	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.059	0.020	18.450	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.853	-0.916	21.743	0.070	0.070	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.866	0.940	23.736	-0.099	-0.099	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.871	0.927	21.552	-0.081	-0.081	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.042	0.032	17.335	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.842	0.920	21.417	-0.070	-0.070	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.868	0.933	24.703	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.945	0.985	22.674	0.094	0.094	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.891	-0.936	23.709	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.094	-0.064	19.759	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.003	0.030	14.839	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.018	0.002	13.423	0.026	0.026	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.025	-0.043	9.340	-0.112	-0.112	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.004	-0.004	8.841	0.251	0.251	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.029	0.015	4.057	-0.842	-0.687	0.000	-0.051	-0.104	0.000
53	A	53	LEU	0	-0.011	-0.019	4.179	0.630	1.019	0.000	-0.075	-0.313	0.000
54	A	54	ALA	0	0.019	-0.015	2.548	-6.452	-4.041	4.414	-3.290	-3.534	-0.033
55	A	55	ASP	-1	-0.958	-1.014	2.239	-3.775	-11.728	16.358	-3.518	-4.886	-0.003
56	A	56	GLU	-1	-0.938	-0.953	3.552	0.072	-0.044	0.063	0.505	-0.453	-0.001
57	A	57	GLU	-1	-0.869	-0.939	6.974	2.144	2.144	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.931	-0.957	6.722	0.458	0.458	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.910	0.955	6.580	-3.524	-3.524	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.048	-0.027	6.875	0.445	0.445	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.028	-0.007	2.943	-0.454	0.267	0.145	-0.186	-0.680	0.000
62	A	62	GLY	0	0.047	0.006	6.965	-0.130	-0.130	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.056	-0.019	8.437	-0.152	-0.152	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.017	0.000	10.674	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.011	-0.002	12.336	-0.104	-0.104	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.003	-0.003	13.968	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.010	-0.022	17.930	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.022	0.001	21.592	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.010	0.001	23.260	0.017	0.017	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.033	-0.009	26.274	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.007	0.015	28.782	0.016	0.016	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.038	-0.006	31.008	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.034	0.019	34.523	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.008	-0.011	30.862	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.009	0.008	32.611	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.940	0.992	27.605	0.165	0.165	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.957	0.990	23.143	0.170	0.170	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.049	-0.015	24.221	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	TRP	0	0.011	-0.004	19.276	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.014	0.002	21.171	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.002	-0.003	14.675	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.021	-0.018	18.718	0.015	0.015	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.770	-0.843	16.493	0.233	0.233	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.025	-0.016	10.267	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.024	-0.012	12.150	0.011	0.011	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.031	-0.009	8.893	0.119	0.119	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.021	0.014	10.304	-0.232	-0.232	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.914	-0.959	11.706	0.945	0.945	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.923	-0.964	11.475	1.335	1.335	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.098	-0.025	7.661	0.327	0.327	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.998	0.989	5.460	-2.431	-2.431	0.000	0.000	0.000	0.000
92	A	92	ARG	1	1.014	0.994	8.209	-0.347	-0.347	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.019	0.014	9.108	0.204	0.204	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.017	0.007	4.063	-0.255	-0.096	-0.001	-0.017	-0.142	0.000
95	A	95	VAL	0	0.042	0.017	4.181	-0.442	-0.116	0.002	-0.093	-0.235	0.000
96	A	96	ALA	0	0.000	-0.008	5.578	-0.615	-0.615	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.887	-0.955	7.364	-0.292	-0.292	0.000	0.000	0.000	0.000
98	A	98	HIS	0	0.007	0.008	2.858	-3.048	-1.907	1.593	-0.904	-1.829	-0.007
99	A	99	LEU	0	-0.024	0.006	5.058	-0.392	-0.366	-0.001	-0.003	-0.022	0.000
100	A	100	LEU	0	0.041	0.014	7.281	-0.232	-0.232	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.035	-0.009	7.990	-0.248	-0.248	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.037	0.019	7.417	-0.058	-0.058	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.017	-0.017	9.431	0.100	0.100	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.939	0.958	12.280	0.362	0.362	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.007	-0.017	11.749	0.171	0.171	0.000	0.000	0.000	0.000
106	A	106	MET	0	0.114	0.107	13.794	0.054	0.054	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.025	-0.017	15.544	0.064	0.064	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.876	0.935	17.143	0.409	0.409	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.919	-0.952	15.128	-0.667	-0.667	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.082	-0.033	19.342	0.045	0.045	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.028	-0.019	21.682	0.046	0.046	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.046	-0.012	21.697	0.030	0.030	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.058	-0.035	23.595	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.954	0.966	23.321	0.089	0.089	0.000	0.000	0.000	0.000
115	A	115	MET	0	0.037	0.024	15.516	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.940	0.971	21.346	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.025	0.026	19.094	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.038	-0.031	21.939	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.001	-0.001	21.776	0.019	0.019	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.049	0.032	24.011	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.014	0.000	25.844	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.851	-0.918	27.848	0.149	0.149	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.085	-0.034	22.154	0.034	0.034	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.806	-0.906	22.619	0.160	0.160	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.040	-0.028	17.974	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.019	-0.025	18.105	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.050	0.017	18.599	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	128	LYS	1	1.017	1.026	16.981	-0.197	-0.197	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.073	-0.044	13.673	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.041	0.027	16.118	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.892	-0.939	17.858	0.016	0.016	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.163	-0.089	15.893	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.017	-0.009	13.013	-0.047	-0.047	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.104	-0.053	16.061	-0.050	-0.050	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.042	-0.030	17.021	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.992	0.990	21.239	0.053	0.053	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.923	-0.956	24.890	0.041	0.041	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.938	-0.961	27.649	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.008	-0.013	30.287	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.973	-0.975	33.556	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.065	-0.037	33.211	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.918	0.976	35.031	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.015	-0.002	30.782	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.022	0.001	34.600	0.006	0.006	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.002	-0.010	33.665	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.020	-0.002	35.888	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.010	0.003	36.593	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.030	0.007	36.801	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.034	-0.035	35.391	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.894	-0.935	36.213	0.091	0.091	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.962	-0.991	31.628	0.118	0.118	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.017	0.003	31.321	0.013	0.013	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.006	0.011	32.366	0.007	0.007	0.000	0.000	0.000	0.000

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