FMO DATABASE

FMODB ID: G6921

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1547203.551616
FMO2-HF: Nuclear repulsion	1484115.302589
FMO2-HF: Total energy	-63088.249026
FMO2-MP2: Total energy	-63272.679268

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.
-20.362	-15.444	13.568	-6.179	-12.306	-0.025

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 : -0.022 / q_NPA : 0.000

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	-0.031	-0.017	2.910	0.310	2.324	0.153	-0.835	-1.332	0.003
4	A	4	VAL	0	0.014	0.014	5.580	0.586	0.586	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.048	-0.028	9.040	0.246	0.246	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.005	-0.004	12.045	0.038	0.038	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.009	-0.048	13.639	0.044	0.044	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.039	-0.037	17.111	0.041	0.041	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.872	-0.900	17.254	-0.351	-0.351	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.076	0.042	13.504	0.033	0.033	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.031	0.000	15.420	0.050	0.050	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.796	-0.881	17.713	0.040	0.040	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.018	0.013	10.624	0.051	0.051	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.001	-0.007	12.356	0.073	0.073	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.017	-0.015	14.348	0.060	0.060	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.023	0.015	15.808	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.028	0.016	10.189	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.013	-0.016	14.619	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.038	-0.011	16.465	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.872	0.923	15.282	-0.719	-0.719	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.072	-0.058	14.940	0.018	0.018	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.836	0.908	16.811	-0.144	-0.144	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.898	-0.960	20.451	0.289	0.289	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.036	-0.019	17.697	0.019	0.019	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.026	-0.011	15.997	0.037	0.037	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.023	0.023	21.724	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.048	-0.016	23.409	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.037	0.017	25.242	0.016	0.016	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.086	0.043	23.995	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.064	-0.056	24.094	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.076	0.042	23.570	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.892	-0.941	23.915	0.057	0.057	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.005	-0.009	25.955	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.022	-0.004	21.348	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.865	0.896	21.422	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.862	0.902	22.491	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.004	-0.004	21.113	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.056	0.028	17.359	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.795	-0.867	20.752	-0.089	-0.089	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.881	0.942	23.016	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.881	0.938	20.369	0.065	0.065	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.037	0.020	16.595	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.836	0.911	20.724	0.085	0.085	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.817	0.892	24.200	0.088	0.088	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.928	0.974	21.384	0.235	0.235	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.818	-0.879	22.660	-0.108	-0.108	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.079	-0.069	18.653	0.011	0.011	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.005	0.021	14.355	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.009	-0.003	12.342	0.048	0.048	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.009	-0.027	8.647	-0.074	-0.074	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.010	0.004	7.907	0.330	0.330	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.005	-0.002	2.545	-1.192	-0.734	0.209	-0.207	-0.460	0.000
53	A	53	LEU	0	-0.002	0.006	4.235	1.192	1.570	-0.001	-0.062	-0.315	0.000
54	A	54	ALA	0	0.029	0.004	2.483	-4.661	-2.863	3.951	-2.779	-2.969	-0.022
55	A	55	ASP	-1	-0.909	-0.981	2.156	-7.882	-10.860	8.013	-1.082	-3.953	-0.006
56	A	56	GLU	-1	-0.968	-0.963	4.018	-0.428	-0.216	0.025	0.130	-0.367	0.000
57	A	57	GLU	-1	-0.786	-0.887	6.719	1.736	1.736	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.832	-0.910	7.330	-0.123	-0.123	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.867	0.919	6.659	-2.999	-2.999	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.037	-0.020	6.893	0.158	0.158	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.012	-0.002	2.668	-0.360	0.482	0.394	-0.261	-0.976	0.000
62	A	62	GLY	0	0.033	0.004	6.369	0.236	0.236	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.033	-0.007	7.134	-0.507	-0.507	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.034	-0.016	9.185	0.172	0.172	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.013	0.012	11.362	-0.145	-0.145	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.016	-0.001	13.489	0.055	0.055	0.000	0.000	0.000	0.000
67	A	67	TYR	0	0.037	0.015	17.409	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.050	-0.004	21.051	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.028	0.007	22.677	0.025	0.025	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.050	0.012	25.739	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.015	0.016	28.260	0.017	0.017	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.048	0.003	30.391	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.029	0.013	33.985	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.045	-0.021	30.938	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.016	0.008	32.096	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.938	0.980	26.869	0.180	0.180	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.876	0.947	22.163	0.247	0.247	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.029	-0.014	23.757	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	TRP	0	0.015	-0.008	18.706	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.005	-0.002	20.553	0.018	0.018	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.002	0.005	14.307	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.058	-0.050	17.615	0.032	0.032	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.765	-0.827	15.319	0.048	0.048	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.008	-0.008	9.446	-0.082	-0.082	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.011	0.005	10.950	0.082	0.082	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.044	-0.028	7.448	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.025	0.021	9.394	-0.140	-0.140	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.846	-0.907	11.223	0.904	0.904	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.867	-0.934	11.702	1.085	1.085	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.040	-0.018	7.132	0.490	0.490	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.976	0.986	5.784	-3.556	-3.556	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.962	0.967	8.479	-0.314	-0.314	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.030	-0.019	8.762	0.118	0.118	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.008	0.004	4.925	-0.400	-0.292	-0.001	-0.011	-0.095	0.000
95	A	95	VAL	0	0.020	0.010	3.465	0.376	1.028	0.019	-0.214	-0.457	0.001
96	A	96	ALA	0	0.031	0.013	4.828	-1.617	-1.619	-0.001	-0.005	0.008	0.000
97	A	97	ASP	-1	-0.827	-0.918	7.596	0.330	0.330	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.002	-0.003	2.561	-4.124	-2.740	0.808	-0.850	-1.342	-0.001
99	A	99	LEU	0	-0.021	0.002	5.006	-0.696	-0.644	-0.001	-0.003	-0.048	0.000
100	A	100	LEU	0	0.006	-0.005	6.739	-0.081	-0.081	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.033	-0.009	7.956	-0.217	-0.217	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.021	0.004	7.625	-0.050	-0.050	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.012	0.007	9.555	0.104	0.104	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.888	0.929	12.194	0.201	0.201	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.004	-0.001	12.542	0.154	0.154	0.000	0.000	0.000	0.000
106	A	106	MET	0	0.103	0.092	13.577	0.042	0.042	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.028	-0.002	15.397	0.069	0.069	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.877	0.936	16.977	0.353	0.353	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.888	-0.945	15.074	-0.713	-0.713	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.068	-0.047	19.182	0.043	0.043	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.029	-0.023	21.378	0.060	0.060	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.014	-0.003	21.709	0.031	0.031	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.045	-0.019	23.580	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.935	0.967	23.119	0.098	0.098	0.000	0.000	0.000	0.000
115	A	115	MET	0	0.012	0.017	15.121	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.883	0.936	20.965	0.034	0.034	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.048	0.036	18.684	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.033	-0.035	21.406	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.016	0.018	21.170	0.009	0.009	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.027	0.007	23.427	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.047	0.016	25.027	0.016	0.016	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.804	-0.871	26.495	0.168	0.168	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.073	-0.028	21.202	0.043	0.043	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.833	-0.930	21.658	0.225	0.225	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.048	-0.029	17.158	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.030	-0.019	17.310	0.036	0.036	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.020	0.006	18.171	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.970	0.989	16.387	-0.422	-0.422	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.049	-0.026	13.279	0.015	0.015	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.038	0.006	15.597	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.903	-0.948	17.360	0.115	0.115	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.070	-0.034	15.478	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.019	0.008	12.446	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.043	-0.031	15.577	-0.077	-0.077	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.052	-0.027	16.624	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.969	0.967	20.819	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.886	-0.925	24.516	0.063	0.063	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.924	-0.970	27.112	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.052	-0.039	29.829	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.968	-0.966	33.221	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.072	-0.034	32.455	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.928	0.969	33.961	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.002	-0.002	30.695	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.030	0.008	33.891	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.024	-0.026	32.682	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.006	0.004	34.951	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.036	0.017	35.317	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.014	0.001	35.488	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.064	-0.046	34.321	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.906	-0.943	34.716	0.055	0.055	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.939	-0.971	29.942	0.078	0.078	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.005	0.014	29.606	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.021	0.005	30.948	0.002	0.002	0.000	0.000	0.000	0.000

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