FMO DATABASE

FMODB ID: QVV6Y

Calculation Name: 1EIF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EIF

Chain ID: A

ChEMBL ID:

UniProt ID: Q58625

Base Structure: X-ray

Registration Date: 2023-09-21

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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-971289.86316
FMO2-HF: Nuclear repulsion	921853.727637
FMO2-HF: Total energy	-49436.135524
FMO2-MP2: Total energy	-49578.433559

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:4:MET)

Summations of interaction energy for fragment #1(A:4: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.
-1.326	-0.413	0.035	-0.11	-0.838	0.004

Interaction energy analysis for fragmet #1(A:4:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.032

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	6	GLY	0	0.061	0.029	3.909	-2.219	-1.306	0.035	-0.110	-0.838	0.004
4	A	7	THR	0	-0.055	-0.059	5.834	0.368	0.368	0.000	0.000	0.000	0.000
5	A	8	LYS	1	0.848	0.926	8.650	0.344	0.344	0.000	0.000	0.000	0.000
6	A	9	GLN	0	0.018	0.008	11.250	-0.051	-0.051	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.004	0.011	14.076	0.045	0.045	0.000	0.000	0.000	0.000
8	A	11	ASN	0	0.043	0.026	17.584	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.056	0.049	21.041	0.004	0.004	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.023	-0.028	23.228	0.001	0.001	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.113	-0.067	21.394	0.009	0.009	0.000	0.000	0.000	0.000
12	A	15	LEU	0	0.042	0.041	19.634	0.007	0.007	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.843	0.905	23.030	0.020	0.020	0.000	0.000	0.000	0.000
14	A	17	VAL	0	0.050	0.022	23.741	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.024	0.013	23.716	0.009	0.009	0.000	0.000	0.000	0.000
16	A	19	GLN	0	-0.037	-0.012	19.698	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	20	TYR	0	-0.013	-0.032	15.934	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	21	VAL	0	-0.061	-0.044	16.657	0.013	0.013	0.000	0.000	0.000	0.000
19	A	22	MET	0	0.005	0.018	12.165	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	23	ILE	0	-0.033	-0.028	16.246	0.031	0.031	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.831	-0.903	19.253	-0.181	-0.181	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.004	0.009	15.363	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	26	VAL	0	0.030	0.017	14.689	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	27	PRO	0	0.029	0.017	12.677	0.028	0.028	0.000	0.000	0.000	0.000
25	A	28	CYS	0	-0.067	-0.023	15.333	0.032	0.032	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.844	-0.914	18.443	-0.084	-0.084	0.000	0.000	0.000	0.000
27	A	30	ILE	0	-0.064	-0.031	20.599	0.003	0.003	0.000	0.000	0.000	0.000
28	A	31	VAL	0	0.001	-0.002	23.297	0.010	0.010	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.867	-0.935	26.876	-0.048	-0.048	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.032	-0.022	25.145	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	34	SER	0	-0.045	-0.019	29.114	0.004	0.004	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.006	0.007	30.114	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	36	SER	0	-0.008	0.002	32.611	0.002	0.002	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.917	0.940	34.064	0.017	0.017	0.000	0.000	0.000	0.000
35	A	38	PRO	0	-0.006	0.021	35.471	0.002	0.002	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.064	0.034	38.429	0.000	0.000	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.966	0.968	39.328	0.013	0.013	0.000	0.000	0.000	0.000
38	A	41	HIS	0	-0.008	-0.005	38.931	0.003	0.003	0.000	0.000	0.000	0.000
39	A	42	GLY	0	0.085	0.044	36.194	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	43	GLY	0	-0.017	-0.008	31.994	0.003	0.003	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.015	0.001	31.361	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.950	0.979	29.918	0.051	0.051	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.024	0.010	28.040	0.005	0.005	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.881	0.935	28.787	0.060	0.060	0.000	0.000	0.000	0.000
45	A	48	VAL	0	-0.004	-0.004	23.365	0.008	0.008	0.000	0.000	0.000	0.000
46	A	49	VAL	0	0.004	0.002	26.209	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	50	GLY	0	0.050	0.013	22.930	0.005	0.005	0.000	0.000	0.000	0.000
48	A	51	ILE	0	-0.013	-0.002	22.878	0.000	0.000	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.040	0.032	19.610	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	53	ILE	0	-0.062	-0.025	14.898	0.018	0.018	0.000	0.000	0.000	0.000
51	A	54	PHE	0	0.040	0.010	12.714	0.019	0.019	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.868	-0.928	17.960	-0.190	-0.190	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.801	0.872	20.865	0.071	0.071	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.004	0.012	21.568	0.007	0.007	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.877	0.931	23.990	0.088	0.088	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.845	0.900	21.172	0.175	0.175	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.786	-0.874	24.758	-0.066	-0.066	0.000	0.000	0.000	0.000
58	A	61	PHE	0	0.024	0.025	21.728	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	62	VAL	0	0.027	-0.005	26.190	0.011	0.011	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.018	0.019	25.025	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	64	PRO	0	-0.015	-0.014	26.333	0.008	0.008	0.000	0.000	0.000	0.000
62	A	65	THR	0	0.005	0.002	25.598	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.004	0.000	24.556	0.002	0.002	0.000	0.000	0.000	0.000
64	A	67	SER	0	-0.024	-0.032	22.353	0.002	0.002	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.869	0.933	16.727	0.039	0.039	0.000	0.000	0.000	0.000
66	A	69	VAL	0	0.024	0.016	18.036	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.834	-0.895	12.195	-0.355	-0.355	0.000	0.000	0.000	0.000
68	A	71	VAL	0	-0.009	-0.005	13.964	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	72	PRO	0	0.080	0.038	10.568	0.016	0.016	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.090	-0.043	6.383	0.267	0.267	0.000	0.000	0.000	0.000
71	A	74	ILE	0	-0.024	-0.011	8.551	-0.171	-0.171	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.816	-0.883	7.830	0.294	0.294	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.819	0.887	9.818	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.813	0.885	9.653	-0.295	-0.295	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.880	0.920	14.032	-0.117	-0.117	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.044	0.025	17.234	0.027	0.027	0.000	0.000	0.000	0.000
77	A	80	GLN	0	-0.044	-0.020	19.341	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	81	VAL	0	0.003	0.010	22.686	0.005	0.005	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.033	-0.007	22.891	0.002	0.002	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.004	-0.007	25.525	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	84	ILE	0	0.013	0.007	25.932	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	85	MET	0	-0.024	-0.011	27.104	0.001	0.001	0.000	0.000	0.000	0.000
83	A	86	GLY	0	-0.013	-0.004	28.973	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.918	-0.953	26.597	-0.029	-0.029	0.000	0.000	0.000	0.000
85	A	88	MET	0	-0.018	-0.001	22.509	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	89	VAL	0	0.002	-0.005	22.071	0.006	0.006	0.000	0.000	0.000	0.000
87	A	90	GLN	0	0.007	0.014	21.399	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.001	-0.013	16.938	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	92	MET	0	0.020	0.015	19.253	0.009	0.009	0.000	0.000	0.000	0.000
90	A	93	ASP	-1	-0.706	-0.810	14.145	0.255	0.255	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.016	-0.021	16.939	0.016	0.016	0.000	0.000	0.000	0.000
92	A	95	GLN	0	-0.064	-0.018	11.876	0.035	0.035	0.000	0.000	0.000	0.000
93	A	96	THR	0	-0.046	-0.075	11.685	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	97	TYR	0	-0.059	-0.026	15.077	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.874	-0.892	12.566	0.480	0.480	0.000	0.000	0.000	0.000
96	A	99	THR	0	-0.066	-0.040	16.709	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.014	0.002	13.581	0.004	0.004	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.926	-0.969	17.182	0.003	0.003	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.035	-0.017	15.332	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	103	PRO	0	0.031	0.019	18.916	0.007	0.007	0.000	0.000	0.000	0.000
101	A	104	ILE	0	0.006	0.003	21.603	0.000	0.000	0.000	0.000	0.000	0.000
102	A	105	PRO	0	-0.057	-0.032	21.851	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.819	-0.896	24.254	-0.052	-0.052	0.000	0.000	0.000	0.000
104	A	107	GLY	0	-0.003	0.003	27.089	0.002	0.002	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.067	-0.016	24.742	0.001	0.001	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.888	-0.938	27.830	0.016	0.016	0.000	0.000	0.000	0.000
107	A	110	GLY	0	-0.019	-0.023	29.998	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.044	-0.026	24.851	0.004	0.004	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.869	-0.951	29.045	0.017	0.017	0.000	0.000	0.000	0.000
110	A	113	PRO	0	-0.031	-0.026	28.187	0.005	0.005	0.000	0.000	0.000	0.000
111	A	114	GLY	0	-0.032	-0.004	27.858	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.013	0.021	27.780	0.005	0.005	0.000	0.000	0.000	0.000
113	A	116	GLU	-1	-0.845	-0.881	23.290	0.094	0.094	0.000	0.000	0.000	0.000
114	A	117	VAL	0	0.017	-0.002	19.894	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	118	GLU	-1	-0.806	-0.877	17.608	0.041	0.041	0.000	0.000	0.000	0.000
116	A	119	TYR	0	-0.037	-0.052	12.556	-0.025	-0.025	0.000	0.000	0.000	0.000
117	A	120	ILE	0	-0.058	-0.031	12.814	0.017	0.017	0.000	0.000	0.000	0.000
118	A	121	GLU	-1	-0.756	-0.853	6.816	-0.848	-0.848	0.000	0.000	0.000	0.000
119	A	122	ALA	0	-0.013	-0.022	8.343	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.052	-0.028	6.801	0.079	0.079	0.000	0.000	0.000	0.000
121	A	124	GLY	0	0.010	0.014	7.239	0.128	0.128	0.000	0.000	0.000	0.000
122	A	125	GLN	0	-0.060	-0.020	8.460	0.226	0.226	0.000	0.000	0.000	0.000
123	A	126	TYR	0	0.021	-0.018	8.003	0.052	0.052	0.000	0.000	0.000	0.000
124	A	127	LYS	1	0.844	0.916	13.526	0.123	0.123	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.073	0.039	16.479	0.004	0.004	0.000	0.000	0.000	0.000
126	A	129	THR	0	-0.118	-0.070	17.498	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.886	0.935	20.268	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	131	VAL	0	0.074	0.049	22.603	0.007	0.007	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.145	-0.068	21.856	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.012	-0.036	25.312	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:MET)