FMO DATABASE

FMODB ID: QVK7Y

Calculation Name: 3LOI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LOI

Chain ID: A

ChEMBL ID:

UniProt ID: Q6WRH7

Base Structure: X-ray

Registration Date: 2023-09-22

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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1621174.108218
FMO2-HF: Nuclear repulsion	1555877.188151
FMO2-HF: Total energy	-65296.920067
FMO2-MP2: Total energy	-65484.937109

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:10:GLU)

Summations of interaction energy for fragment #1(A:10:GLU)

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.
-158.613	-157.812	21.325	-11.271	-10.856	0.098

Interaction energy analysis for fragmet #1(A:10:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.855 / q_NPA : -0.932

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	12	VAL	0	0.057	0.034	2.570	-4.684	-1.430	0.615	-1.527	-2.342	0.000
4	A	13	LYS	1	0.925	0.948	1.647	-132.043	-135.375	20.686	-9.517	-7.838	0.097
5	A	14	ARG	1	0.945	0.974	3.727	-37.332	-36.911	0.008	-0.041	-0.389	0.000
6	A	15	LEU	0	0.014	0.012	6.071	-3.802	-3.802	0.000	0.000	0.000	0.000
7	A	16	ILE	0	-0.006	-0.002	5.922	-2.499	-2.499	0.000	0.000	0.000	0.000
8	A	17	ALA	0	-0.014	-0.005	7.829	-3.008	-3.008	0.000	0.000	0.000	0.000
9	A	18	LEU	0	-0.034	-0.011	9.739	-2.322	-2.322	0.000	0.000	0.000	0.000
10	A	19	TYR	0	-0.001	-0.007	11.209	-1.669	-1.669	0.000	0.000	0.000	0.000
11	A	20	GLU	-1	-0.864	-0.915	12.836	16.235	16.235	0.000	0.000	0.000	0.000
12	A	21	LEU	0	-0.078	-0.016	10.147	-1.009	-1.009	0.000	0.000	0.000	0.000
13	A	22	THR	0	0.000	-0.005	12.366	1.899	1.899	0.000	0.000	0.000	0.000
14	A	23	PRO	0	0.017	-0.002	11.563	-0.225	-0.225	0.000	0.000	0.000	0.000
15	A	24	HIS	0	0.057	0.042	13.542	-1.355	-1.355	0.000	0.000	0.000	0.000
16	A	25	PRO	0	-0.030	-0.026	16.363	0.048	0.048	0.000	0.000	0.000	0.000
17	A	26	ALA	0	-0.045	-0.010	19.025	-0.593	-0.593	0.000	0.000	0.000	0.000
18	A	27	SER	0	-0.011	-0.004	16.744	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	28	GLY	0	0.033	0.006	13.408	0.353	0.353	0.000	0.000	0.000	0.000
20	A	29	GLY	0	-0.016	0.017	11.306	2.360	2.360	0.000	0.000	0.000	0.000
21	A	30	TRP	0	-0.045	-0.032	6.973	-1.013	-1.013	0.000	0.000	0.000	0.000
22	A	31	PHE	0	-0.018	-0.025	11.924	-0.888	-0.888	0.000	0.000	0.000	0.000
23	A	32	ARG	1	0.842	0.903	15.179	-17.651	-17.651	0.000	0.000	0.000	0.000
24	A	33	GLU	-1	-0.850	-0.904	17.724	12.436	12.436	0.000	0.000	0.000	0.000
25	A	34	THR	0	-0.026	-0.022	18.676	-0.081	-0.081	0.000	0.000	0.000	0.000
26	A	35	TYR	0	0.019	0.009	21.791	-0.511	-0.511	0.000	0.000	0.000	0.000
27	A	36	ARG	1	0.828	0.890	25.380	-11.190	-11.190	0.000	0.000	0.000	0.000
28	A	37	SER	0	-0.027	0.008	28.469	-0.314	-0.314	0.000	0.000	0.000	0.000
29	A	38	ASP	-1	-0.842	-0.914	31.723	9.397	9.397	0.000	0.000	0.000	0.000
30	A	39	VAL	0	-0.047	-0.014	34.783	-0.284	-0.284	0.000	0.000	0.000	0.000
31	A	40	GLN	0	-0.021	-0.016	35.850	0.109	0.109	0.000	0.000	0.000	0.000
32	A	41	VAL	0	-0.023	-0.011	37.782	-0.246	-0.246	0.000	0.000	0.000	0.000
33	A	42	GLU	-1	-0.837	-0.932	39.500	7.575	7.575	0.000	0.000	0.000	0.000
34	A	43	ALA	0	-0.007	-0.005	39.089	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.915	-0.954	41.188	7.030	7.030	0.000	0.000	0.000	0.000
36	A	45	GLY	0	-0.001	0.002	40.683	0.154	0.154	0.000	0.000	0.000	0.000
37	A	46	PHE	0	-0.027	-0.017	34.019	0.189	0.189	0.000	0.000	0.000	0.000
38	A	47	ASP	-1	-0.839	-0.901	38.445	7.850	7.850	0.000	0.000	0.000	0.000
39	A	48	GLY	0	0.033	0.016	39.145	0.179	0.179	0.000	0.000	0.000	0.000
40	A	49	LYS	1	0.890	0.951	39.359	-7.429	-7.429	0.000	0.000	0.000	0.000
41	A	50	ARG	1	0.764	0.870	33.984	-8.845	-8.845	0.000	0.000	0.000	0.000
42	A	51	SER	0	-0.002	-0.017	31.964	-0.141	-0.141	0.000	0.000	0.000	0.000
43	A	52	VAL	0	0.018	-0.003	33.578	0.102	0.102	0.000	0.000	0.000	0.000
44	A	53	LEU	0	-0.037	-0.014	28.039	0.032	0.032	0.000	0.000	0.000	0.000
45	A	54	THR	0	0.007	0.020	26.136	-0.164	-0.164	0.000	0.000	0.000	0.000
46	A	55	MET	0	-0.036	-0.017	21.523	-0.102	-0.102	0.000	0.000	0.000	0.000
47	A	56	ILE	0	0.021	0.012	18.744	0.092	0.092	0.000	0.000	0.000	0.000
48	A	57	TYR	0	0.006	0.018	14.512	-0.093	-0.093	0.000	0.000	0.000	0.000
49	A	58	TYR	0	-0.021	-0.052	14.669	0.502	0.502	0.000	0.000	0.000	0.000
50	A	59	LEU	0	-0.002	0.004	7.209	0.172	0.172	0.000	0.000	0.000	0.000
51	A	60	MET	0	-0.005	0.018	10.510	-0.130	-0.130	0.000	0.000	0.000	0.000
52	A	61	GLN	0	0.046	0.004	3.574	-4.633	-4.175	0.016	-0.186	-0.287	0.001
53	A	62	ALA	0	0.031	0.019	8.328	-2.669	-2.669	0.000	0.000	0.000	0.000
54	A	63	GLY	0	-0.022	-0.008	9.780	1.916	1.916	0.000	0.000	0.000	0.000
55	A	64	GLN	0	-0.047	-0.022	12.097	-1.584	-1.584	0.000	0.000	0.000	0.000
56	A	65	PRO	0	-0.016	-0.013	13.707	0.554	0.554	0.000	0.000	0.000	0.000
57	A	66	ASP	-1	-0.836	-0.902	16.440	16.768	16.768	0.000	0.000	0.000	0.000
58	A	67	PRO	0	-0.003	-0.011	17.835	-0.748	-0.748	0.000	0.000	0.000	0.000
59	A	68	PHE	0	-0.007	-0.009	21.240	-0.120	-0.120	0.000	0.000	0.000	0.000
60	A	69	HIS	1	0.857	0.947	20.984	-14.586	-14.586	0.000	0.000	0.000	0.000
61	A	70	ARG	1	0.907	0.954	25.654	-9.751	-9.751	0.000	0.000	0.000	0.000
62	A	71	VAL	0	0.035	0.022	27.451	0.070	0.070	0.000	0.000	0.000	0.000
63	A	72	LYS	1	0.799	0.887	30.196	-8.974	-8.974	0.000	0.000	0.000	0.000
64	A	73	SER	0	-0.023	-0.020	30.675	-0.411	-0.411	0.000	0.000	0.000	0.000
65	A	74	ASP	-1	-0.817	-0.886	30.993	9.542	9.542	0.000	0.000	0.000	0.000
66	A	75	GLU	-1	-0.893	-0.961	23.848	13.134	13.134	0.000	0.000	0.000	0.000
67	A	76	THR	0	-0.027	-0.015	25.131	-0.221	-0.221	0.000	0.000	0.000	0.000
68	A	77	PHE	0	0.011	0.006	19.055	0.478	0.478	0.000	0.000	0.000	0.000
69	A	78	VAL	0	0.018	-0.008	20.340	-0.556	-0.556	0.000	0.000	0.000	0.000
70	A	79	HIS	0	-0.040	-0.017	14.898	0.090	0.090	0.000	0.000	0.000	0.000
71	A	80	ASN	0	-0.047	-0.014	14.581	-0.356	-0.356	0.000	0.000	0.000	0.000
72	A	81	LEU	0	0.042	0.013	10.465	-0.099	-0.099	0.000	0.000	0.000	0.000
73	A	82	GLY	0	0.033	0.026	10.435	0.691	0.691	0.000	0.000	0.000	0.000
74	A	83	GLY	0	0.007	0.002	11.090	-1.680	-1.680	0.000	0.000	0.000	0.000
75	A	84	SER	0	-0.019	-0.033	13.519	0.101	0.101	0.000	0.000	0.000	0.000
76	A	85	MET	0	-0.038	-0.011	14.787	0.743	0.743	0.000	0.000	0.000	0.000
77	A	86	LYS	1	0.786	0.881	17.248	-17.234	-17.234	0.000	0.000	0.000	0.000
78	A	87	ILE	0	0.034	0.001	19.876	0.429	0.429	0.000	0.000	0.000	0.000
79	A	88	HIS	0	-0.017	-0.019	21.069	-1.208	-1.208	0.000	0.000	0.000	0.000
80	A	89	MET	0	-0.020	-0.015	24.770	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	90	ILE	0	0.000	0.002	28.064	-0.206	-0.206	0.000	0.000	0.000	0.000
82	A	91	HIS	0	0.010	0.002	31.070	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	92	PRO	0	-0.021	-0.032	34.142	-0.105	-0.105	0.000	0.000	0.000	0.000
84	A	93	ASP	-1	-0.828	-0.878	37.223	8.285	8.285	0.000	0.000	0.000	0.000
85	A	94	GLY	0	0.011	0.016	36.399	-0.154	-0.154	0.000	0.000	0.000	0.000
86	A	95	SER	0	-0.048	-0.034	35.857	0.202	0.202	0.000	0.000	0.000	0.000
87	A	96	TYR	0	-0.009	-0.034	25.772	0.144	0.144	0.000	0.000	0.000	0.000
88	A	97	SER	0	0.001	0.007	29.640	-0.344	-0.344	0.000	0.000	0.000	0.000
89	A	98	CYS	0	-0.039	-0.005	24.409	0.476	0.476	0.000	0.000	0.000	0.000
90	A	99	SER	0	-0.028	-0.020	24.817	-0.535	-0.535	0.000	0.000	0.000	0.000
91	A	100	ILE	0	0.013	0.014	20.962	0.592	0.592	0.000	0.000	0.000	0.000
92	A	101	LEU	0	0.018	0.020	17.846	-0.414	-0.414	0.000	0.000	0.000	0.000
93	A	102	GLY	0	0.042	-0.014	18.247	1.028	1.028	0.000	0.000	0.000	0.000
94	A	103	ASN	0	0.028	0.018	18.239	-1.236	-1.236	0.000	0.000	0.000	0.000
95	A	104	PRO	0	-0.024	-0.013	20.257	0.058	0.058	0.000	0.000	0.000	0.000
96	A	105	LEU	0	-0.069	-0.034	21.703	-0.405	-0.405	0.000	0.000	0.000	0.000
97	A	106	GLU	-1	-0.880	-0.940	17.416	14.172	14.172	0.000	0.000	0.000	0.000
98	A	107	HIS	0	-0.054	-0.011	20.270	0.650	0.650	0.000	0.000	0.000	0.000
99	A	108	PRO	0	0.048	0.023	22.329	-0.084	-0.084	0.000	0.000	0.000	0.000
100	A	109	GLU	-1	-0.856	-0.915	25.028	11.824	11.824	0.000	0.000	0.000	0.000
101	A	110	ALA	0	-0.027	0.009	21.219	-0.083	-0.083	0.000	0.000	0.000	0.000
102	A	111	ARG	1	0.816	0.890	23.115	-11.646	-11.646	0.000	0.000	0.000	0.000
103	A	112	HIS	0	0.058	0.024	18.856	0.141	0.141	0.000	0.000	0.000	0.000
104	A	113	GLN	0	-0.031	-0.011	21.779	0.120	0.120	0.000	0.000	0.000	0.000
105	A	114	VAL	0	0.014	0.011	23.367	-0.271	-0.271	0.000	0.000	0.000	0.000
106	A	115	VAL	0	-0.008	-0.001	25.126	0.251	0.251	0.000	0.000	0.000	0.000
107	A	116	VAL	0	0.011	0.008	25.429	-0.183	-0.183	0.000	0.000	0.000	0.000
108	A	117	PRO	0	-0.014	-0.009	28.596	-0.087	-0.087	0.000	0.000	0.000	0.000
109	A	118	ARG	1	0.934	0.954	31.624	-8.651	-8.651	0.000	0.000	0.000	0.000
110	A	119	ARG	1	0.842	0.914	32.313	-8.889	-8.889	0.000	0.000	0.000	0.000
111	A	120	VAL	0	0.010	0.028	29.433	-0.182	-0.182	0.000	0.000	0.000	0.000
112	A	121	TRP	0	0.004	0.006	28.689	0.373	0.373	0.000	0.000	0.000	0.000
113	A	122	PHE	0	-0.014	-0.016	23.553	-0.087	-0.087	0.000	0.000	0.000	0.000
114	A	123	ALA	0	0.024	0.031	21.708	0.150	0.150	0.000	0.000	0.000	0.000
115	A	124	GLN	0	-0.016	-0.029	17.084	-1.117	-1.117	0.000	0.000	0.000	0.000
116	A	125	GLU	-1	-0.739	-0.833	15.765	16.257	16.257	0.000	0.000	0.000	0.000
117	A	126	VAL	0	0.027	0.003	11.097	-0.622	-0.622	0.000	0.000	0.000	0.000
118	A	127	ASP	-1	-0.850	-0.912	13.287	18.427	18.427	0.000	0.000	0.000	0.000
119	A	128	GLY	0	0.013	-0.005	10.240	-0.039	-0.039	0.000	0.000	0.000	0.000
120	A	129	TYR	0	-0.078	-0.066	6.914	3.724	3.724	0.000	0.000	0.000	0.000
121	A	130	CYS	0	-0.061	0.001	9.138	-2.634	-2.634	0.000	0.000	0.000	0.000
122	A	131	LEU	0	0.001	0.005	10.166	1.689	1.689	0.000	0.000	0.000	0.000
123	A	132	ALA	0	0.031	0.007	11.896	-1.217	-1.217	0.000	0.000	0.000	0.000
124	A	133	SER	0	0.003	-0.005	15.663	0.427	0.427	0.000	0.000	0.000	0.000
125	A	134	VAL	0	-0.019	-0.017	18.487	-0.394	-0.394	0.000	0.000	0.000	0.000
126	A	135	LEU	0	0.000	-0.001	21.040	-0.063	-0.063	0.000	0.000	0.000	0.000
127	A	136	VAL	0	-0.009	-0.006	24.666	-0.108	-0.108	0.000	0.000	0.000	0.000
128	A	137	ALA	0	0.054	0.030	27.735	-0.094	-0.094	0.000	0.000	0.000	0.000
129	A	138	PRO	0	-0.016	-0.023	31.478	-0.132	-0.132	0.000	0.000	0.000	0.000
130	A	139	GLY	0	0.010	0.028	29.757	0.256	0.256	0.000	0.000	0.000	0.000
131	A	140	PHE	0	-0.012	-0.012	26.159	-0.246	-0.246	0.000	0.000	0.000	0.000
132	A	141	ASP	-1	-0.813	-0.918	28.971	9.814	9.814	0.000	0.000	0.000	0.000
133	A	142	PHE	0	0.007	0.002	26.366	0.040	0.040	0.000	0.000	0.000	0.000
134	A	143	LYS	1	0.799	0.896	30.030	-8.676	-8.676	0.000	0.000	0.000	0.000
135	A	144	ASP	-1	-0.802	-0.878	32.208	8.897	8.897	0.000	0.000	0.000	0.000
136	A	145	PHE	0	0.028	0.012	24.354	0.121	0.121	0.000	0.000	0.000	0.000
137	A	146	SER	0	-0.065	-0.038	28.733	-0.485	-0.485	0.000	0.000	0.000	0.000
138	A	147	LEU	0	0.015	0.009	23.505	0.331	0.331	0.000	0.000	0.000	0.000
139	A	148	GLY	0	0.009	0.003	26.945	-0.415	-0.415	0.000	0.000	0.000	0.000
140	A	149	LYS	1	0.798	0.883	27.337	-9.353	-9.353	0.000	0.000	0.000	0.000
141	A	150	ARG	1	0.863	0.909	24.600	-12.500	-12.500	0.000	0.000	0.000	0.000
142	A	151	GLU	-1	-0.830	-0.925	29.443	9.971	9.971	0.000	0.000	0.000	0.000
143	A	152	GLU	-1	-0.848	-0.915	33.059	9.108	9.108	0.000	0.000	0.000	0.000
144	A	153	LEU	0	0.016	0.007	28.531	-0.200	-0.200	0.000	0.000	0.000	0.000
145	A	154	ILE	0	-0.039	-0.025	29.994	-0.139	-0.139	0.000	0.000	0.000	0.000
146	A	155	LYS	1	0.853	0.914	33.590	-8.254	-8.254	0.000	0.000	0.000	0.000
147	A	156	GLU	-1	-0.894	-0.927	35.790	7.876	7.876	0.000	0.000	0.000	0.000
148	A	157	TYR	0	-0.022	-0.012	32.904	-0.056	-0.056	0.000	0.000	0.000	0.000
149	A	158	PRO	0	0.029	0.028	34.118	0.276	0.276	0.000	0.000	0.000	0.000
150	A	159	GLN	0	-0.024	-0.028	35.210	0.043	0.043	0.000	0.000	0.000	0.000
151	A	160	HIS	0	-0.016	-0.016	30.686	0.258	0.258	0.000	0.000	0.000	0.000
152	A	161	ARG	1	0.903	0.939	30.072	-9.466	-9.466	0.000	0.000	0.000	0.000
153	A	162	ASP	-1	-0.838	-0.917	28.384	10.579	10.579	0.000	0.000	0.000	0.000
154	A	163	VAL	0	-0.017	-0.004	24.549	0.519	0.519	0.000	0.000	0.000	0.000
155	A	164	ILE	0	0.024	0.009	24.977	0.577	0.577	0.000	0.000	0.000	0.000
156	A	165	MET	0	-0.071	-0.006	25.683	0.367	0.367	0.000	0.000	0.000	0.000
157	A	166	ARG	1	0.853	0.929	19.951	-13.975	-13.975	0.000	0.000	0.000	0.000
158	A	167	CYS	0	-0.004	0.014	20.328	0.805	0.805	0.000	0.000	0.000	0.000
159	A	168	THR	0	0.023	-0.006	22.235	-0.358	-0.358	0.000	0.000	0.000	0.000
160	A	169	SER	0	0.056	0.035	22.195	0.419	0.419	0.000	0.000	0.000	0.000
161	A	170	SER	0	-0.004	0.009	23.483	-0.433	-0.433	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLU)