FMO DATABASE

FMODB ID: R8QN8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1606020.287422
FMO2-HF: Nuclear repulsion	1540723.605302
FMO2-HF: Total energy	-65296.682119
FMO2-MP2: Total energy	-65484.488814

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.
-157.612	-156.331	20.656	-11.051	-10.886	0.101

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 : -0.856 / 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	0.043	0.023	2.228	-4.915	-2.113	1.432	-1.493	-2.740	0.001
4	A	13	LYS	1	0.913	0.940	1.663	-134.240	-136.336	19.217	-9.461	-7.661	0.100
5	A	14	ARG	1	0.947	0.974	3.740	-37.168	-36.717	0.008	-0.073	-0.386	0.000
6	A	15	LEU	0	0.018	0.019	6.109	-4.019	-4.019	0.000	0.000	0.000	0.000
7	A	16	ILE	0	-0.004	0.000	6.032	-2.776	-2.776	0.000	0.000	0.000	0.000
8	A	17	ALA	0	-0.017	-0.010	7.940	-3.055	-3.055	0.000	0.000	0.000	0.000
9	A	18	LEU	0	-0.024	-0.002	9.872	-2.324	-2.324	0.000	0.000	0.000	0.000
10	A	19	TYR	0	-0.006	-0.009	11.559	-1.632	-1.632	0.000	0.000	0.000	0.000
11	A	20	GLU	-1	-0.873	-0.914	12.726	16.019	16.019	0.000	0.000	0.000	0.000
12	A	21	LEU	0	-0.059	-0.015	10.668	-1.139	-1.139	0.000	0.000	0.000	0.000
13	A	22	THR	0	-0.008	-0.010	12.716	1.571	1.571	0.000	0.000	0.000	0.000
14	A	23	PRO	0	0.024	0.002	11.848	-0.292	-0.292	0.000	0.000	0.000	0.000
15	A	24	HIS	0	0.029	0.031	13.999	-1.310	-1.310	0.000	0.000	0.000	0.000
16	A	25	PRO	0	-0.018	-0.010	17.027	0.060	0.060	0.000	0.000	0.000	0.000
17	A	26	ALA	0	-0.050	-0.027	19.892	-0.127	-0.127	0.000	0.000	0.000	0.000
18	A	27	SER	0	0.001	-0.006	17.323	0.048	0.048	0.000	0.000	0.000	0.000
19	A	28	GLY	0	0.036	0.002	14.075	0.234	0.234	0.000	0.000	0.000	0.000
20	A	29	GLY	0	-0.022	0.020	11.736	2.209	2.209	0.000	0.000	0.000	0.000
21	A	30	TRP	0	-0.032	-0.019	7.603	-0.867	-0.867	0.000	0.000	0.000	0.000
22	A	31	PHE	0	-0.022	-0.022	12.838	-0.836	-0.836	0.000	0.000	0.000	0.000
23	A	32	ARG	1	0.855	0.907	15.782	-17.433	-17.433	0.000	0.000	0.000	0.000
24	A	33	GLU	-1	-0.846	-0.901	18.091	12.333	12.333	0.000	0.000	0.000	0.000
25	A	34	THR	0	-0.034	-0.021	19.172	-0.230	-0.230	0.000	0.000	0.000	0.000
26	A	35	TYR	0	0.023	0.007	22.067	-0.513	-0.513	0.000	0.000	0.000	0.000
27	A	36	ARG	1	0.823	0.885	25.714	-11.060	-11.060	0.000	0.000	0.000	0.000
28	A	37	SER	0	-0.033	0.005	28.926	-0.317	-0.317	0.000	0.000	0.000	0.000
29	A	38	ASP	-1	-0.851	-0.922	32.261	9.274	9.274	0.000	0.000	0.000	0.000
30	A	39	VAL	0	-0.043	-0.015	35.335	-0.256	-0.256	0.000	0.000	0.000	0.000
31	A	40	GLN	0	-0.019	-0.018	36.575	0.069	0.069	0.000	0.000	0.000	0.000
32	A	41	VAL	0	-0.024	-0.016	37.803	-0.242	-0.242	0.000	0.000	0.000	0.000
33	A	42	GLU	-1	-0.847	-0.944	40.077	7.424	7.424	0.000	0.000	0.000	0.000
34	A	43	ALA	0	-0.012	-0.009	39.860	-0.051	-0.051	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.908	-0.953	41.968	6.969	6.969	0.000	0.000	0.000	0.000
36	A	45	GLY	0	0.000	0.003	41.753	0.142	0.142	0.000	0.000	0.000	0.000
37	A	46	PHE	0	-0.044	-0.028	34.823	0.205	0.205	0.000	0.000	0.000	0.000
38	A	47	ASP	-1	-0.835	-0.900	39.631	7.784	7.784	0.000	0.000	0.000	0.000
39	A	48	GLY	0	0.036	0.022	40.256	0.162	0.162	0.000	0.000	0.000	0.000
40	A	49	LYS	1	0.880	0.947	40.144	-7.303	-7.303	0.000	0.000	0.000	0.000
41	A	50	ARG	1	0.802	0.893	34.641	-8.803	-8.803	0.000	0.000	0.000	0.000
42	A	51	SER	0	-0.005	-0.005	32.573	-0.131	-0.131	0.000	0.000	0.000	0.000
43	A	52	VAL	0	0.026	0.008	34.013	0.090	0.090	0.000	0.000	0.000	0.000
44	A	53	LEU	0	-0.034	-0.010	28.515	0.038	0.038	0.000	0.000	0.000	0.000
45	A	54	THR	0	0.025	0.022	26.544	-0.169	-0.169	0.000	0.000	0.000	0.000
46	A	55	MET	0	-0.036	-0.016	21.914	-0.067	-0.067	0.000	0.000	0.000	0.000
47	A	56	ILE	0	0.014	0.016	19.119	0.100	0.100	0.000	0.000	0.000	0.000
48	A	57	TYR	0	0.015	0.015	14.821	-0.142	-0.142	0.000	0.000	0.000	0.000
49	A	58	TYR	0	-0.036	-0.050	15.067	0.472	0.472	0.000	0.000	0.000	0.000
50	A	59	LEU	0	-0.011	0.000	7.467	0.132	0.132	0.000	0.000	0.000	0.000
51	A	60	MET	0	0.002	0.011	11.312	0.046	0.046	0.000	0.000	0.000	0.000
52	A	61	GLN	0	0.024	-0.013	4.262	-2.329	-2.205	-0.001	-0.024	-0.099	0.000
53	A	62	ALA	0	0.030	0.017	8.783	-2.669	-2.669	0.000	0.000	0.000	0.000
54	A	63	GLY	0	-0.010	-0.004	9.857	1.700	1.700	0.000	0.000	0.000	0.000
55	A	64	GLN	0	-0.037	-0.001	12.223	-1.303	-1.303	0.000	0.000	0.000	0.000
56	A	65	PRO	0	-0.029	-0.011	13.784	0.374	0.374	0.000	0.000	0.000	0.000
57	A	66	ASP	-1	-0.828	-0.906	16.708	16.678	16.678	0.000	0.000	0.000	0.000
58	A	67	PRO	0	0.000	-0.008	18.271	-0.787	-0.787	0.000	0.000	0.000	0.000
59	A	68	PHE	0	-0.001	0.008	21.611	-0.132	-0.132	0.000	0.000	0.000	0.000
60	A	69	HIS	1	0.842	0.924	21.734	-14.271	-14.271	0.000	0.000	0.000	0.000
61	A	70	ARG	1	0.948	0.982	26.468	-9.611	-9.611	0.000	0.000	0.000	0.000
62	A	71	VAL	0	0.033	0.024	28.104	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	72	LYS	1	0.825	0.901	30.894	-8.983	-8.983	0.000	0.000	0.000	0.000
64	A	73	SER	0	-0.022	-0.010	31.169	-0.433	-0.433	0.000	0.000	0.000	0.000
65	A	74	ASP	-1	-0.822	-0.897	31.155	9.562	9.562	0.000	0.000	0.000	0.000
66	A	75	GLU	-1	-0.898	-0.954	24.257	13.072	13.072	0.000	0.000	0.000	0.000
67	A	76	THR	0	-0.029	-0.015	25.469	-0.133	-0.133	0.000	0.000	0.000	0.000
68	A	77	PHE	0	0.022	0.009	19.422	0.527	0.527	0.000	0.000	0.000	0.000
69	A	78	VAL	0	0.017	-0.004	20.786	-0.536	-0.536	0.000	0.000	0.000	0.000
70	A	79	HIS	0	-0.050	-0.020	15.156	0.146	0.146	0.000	0.000	0.000	0.000
71	A	80	ASN	0	-0.035	-0.002	14.651	-0.217	-0.217	0.000	0.000	0.000	0.000
72	A	81	LEU	0	0.039	0.008	10.687	-0.144	-0.144	0.000	0.000	0.000	0.000
73	A	82	GLY	0	0.028	0.019	10.800	0.714	0.714	0.000	0.000	0.000	0.000
74	A	83	GLY	0	0.008	0.005	11.425	-1.548	-1.548	0.000	0.000	0.000	0.000
75	A	84	SER	0	-0.015	-0.035	13.475	-0.059	-0.059	0.000	0.000	0.000	0.000
76	A	85	MET	0	-0.043	-0.017	15.307	0.731	0.731	0.000	0.000	0.000	0.000
77	A	86	LYS	1	0.849	0.922	17.525	-16.369	-16.369	0.000	0.000	0.000	0.000
78	A	87	ILE	0	0.036	0.009	20.288	0.425	0.425	0.000	0.000	0.000	0.000
79	A	88	HIS	0	-0.020	-0.005	21.500	-1.189	-1.189	0.000	0.000	0.000	0.000
80	A	89	MET	0	-0.015	-0.012	25.195	-0.061	-0.061	0.000	0.000	0.000	0.000
81	A	90	ILE	0	0.004	0.002	28.575	-0.221	-0.221	0.000	0.000	0.000	0.000
82	A	91	HIS	0	0.000	-0.007	31.558	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	92	PRO	0	-0.001	-0.019	34.604	-0.100	-0.100	0.000	0.000	0.000	0.000
84	A	93	ASP	-1	-0.851	-0.889	37.610	8.239	8.239	0.000	0.000	0.000	0.000
85	A	94	GLY	0	0.014	0.014	36.808	-0.151	-0.151	0.000	0.000	0.000	0.000
86	A	95	SER	0	-0.061	-0.043	36.225	0.215	0.215	0.000	0.000	0.000	0.000
87	A	96	TYR	0	-0.016	-0.031	26.052	0.142	0.142	0.000	0.000	0.000	0.000
88	A	97	SER	0	0.004	0.003	30.234	-0.312	-0.312	0.000	0.000	0.000	0.000
89	A	98	CYS	0	-0.053	-0.024	24.919	0.492	0.492	0.000	0.000	0.000	0.000
90	A	99	SER	0	0.011	0.019	25.647	-0.353	-0.353	0.000	0.000	0.000	0.000
91	A	100	ILE	0	0.007	-0.003	21.051	0.584	0.584	0.000	0.000	0.000	0.000
92	A	101	LEU	0	-0.011	0.005	18.142	-0.404	-0.404	0.000	0.000	0.000	0.000
93	A	102	GLY	0	0.052	-0.006	18.361	0.938	0.938	0.000	0.000	0.000	0.000
94	A	103	ASN	0	0.051	0.025	18.412	-1.220	-1.220	0.000	0.000	0.000	0.000
95	A	104	PRO	0	-0.002	-0.004	20.346	0.105	0.105	0.000	0.000	0.000	0.000
96	A	105	LEU	0	-0.057	-0.035	22.117	-0.419	-0.419	0.000	0.000	0.000	0.000
97	A	106	GLU	-1	-0.946	-0.960	17.911	14.579	14.579	0.000	0.000	0.000	0.000
98	A	107	HIS	0	-0.050	-0.008	20.093	0.599	0.599	0.000	0.000	0.000	0.000
99	A	108	PRO	0	0.041	0.022	22.171	-0.107	-0.107	0.000	0.000	0.000	0.000
100	A	109	GLU	-1	-0.871	-0.921	24.794	11.945	11.945	0.000	0.000	0.000	0.000
101	A	110	ALA	0	-0.019	0.019	21.420	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	111	ARG	1	0.833	0.893	23.344	-11.576	-11.576	0.000	0.000	0.000	0.000
103	A	112	HIS	0	0.069	0.027	19.152	0.135	0.135	0.000	0.000	0.000	0.000
104	A	113	GLN	0	-0.032	-0.012	22.213	0.107	0.107	0.000	0.000	0.000	0.000
105	A	114	VAL	0	0.011	0.007	23.718	-0.289	-0.289	0.000	0.000	0.000	0.000
106	A	115	VAL	0	-0.014	-0.002	25.463	0.274	0.274	0.000	0.000	0.000	0.000
107	A	116	VAL	0	0.017	0.010	25.851	-0.256	-0.256	0.000	0.000	0.000	0.000
108	A	117	PRO	0	-0.004	-0.004	28.755	-0.083	-0.083	0.000	0.000	0.000	0.000
109	A	118	ARG	1	0.937	0.950	31.968	-8.614	-8.614	0.000	0.000	0.000	0.000
110	A	119	ARG	1	0.843	0.913	32.984	-8.719	-8.719	0.000	0.000	0.000	0.000
111	A	120	VAL	0	0.026	0.031	29.957	-0.181	-0.181	0.000	0.000	0.000	0.000
112	A	121	TRP	0	-0.011	0.004	28.987	0.429	0.429	0.000	0.000	0.000	0.000
113	A	122	PHE	0	-0.009	-0.016	23.579	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	123	ALA	0	0.026	0.020	21.927	0.157	0.157	0.000	0.000	0.000	0.000
115	A	124	GLN	0	-0.016	-0.025	17.789	-1.010	-1.010	0.000	0.000	0.000	0.000
116	A	125	GLU	-1	-0.752	-0.844	16.126	15.892	15.892	0.000	0.000	0.000	0.000
117	A	126	VAL	0	0.008	-0.003	11.560	-0.756	-0.756	0.000	0.000	0.000	0.000
118	A	127	ASP	-1	-0.886	-0.940	13.548	18.881	18.881	0.000	0.000	0.000	0.000
119	A	128	GLY	0	-0.016	-0.003	9.944	0.897	0.897	0.000	0.000	0.000	0.000
120	A	129	TYR	0	-0.079	-0.074	6.496	3.002	3.002	0.000	0.000	0.000	0.000
121	A	130	CYS	0	-0.065	-0.009	9.068	-2.411	-2.411	0.000	0.000	0.000	0.000
122	A	131	LEU	0	0.010	0.013	10.545	1.045	1.045	0.000	0.000	0.000	0.000
123	A	132	ALA	0	0.042	0.014	12.215	-1.273	-1.273	0.000	0.000	0.000	0.000
124	A	133	SER	0	-0.006	-0.021	15.993	0.426	0.426	0.000	0.000	0.000	0.000
125	A	134	VAL	0	-0.023	-0.010	18.875	-0.488	-0.488	0.000	0.000	0.000	0.000
126	A	135	LEU	0	0.000	-0.006	21.501	-0.099	-0.099	0.000	0.000	0.000	0.000
127	A	136	VAL	0	-0.020	-0.009	25.135	-0.118	-0.118	0.000	0.000	0.000	0.000
128	A	137	ALA	0	0.050	0.027	28.259	-0.087	-0.087	0.000	0.000	0.000	0.000
129	A	138	PRO	0	-0.013	-0.025	31.947	-0.135	-0.135	0.000	0.000	0.000	0.000
130	A	139	GLY	0	-0.005	0.012	30.330	0.243	0.243	0.000	0.000	0.000	0.000
131	A	140	PHE	0	-0.004	-0.006	26.940	-0.227	-0.227	0.000	0.000	0.000	0.000
132	A	141	ASP	-1	-0.830	-0.918	29.450	9.667	9.667	0.000	0.000	0.000	0.000
133	A	142	PHE	0	0.001	-0.003	27.070	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	143	LYS	1	0.833	0.910	30.724	-8.650	-8.650	0.000	0.000	0.000	0.000
135	A	144	ASP	-1	-0.836	-0.901	32.825	8.972	8.972	0.000	0.000	0.000	0.000
136	A	145	PHE	0	-0.011	-0.005	24.893	0.127	0.127	0.000	0.000	0.000	0.000
137	A	146	SER	0	-0.047	-0.022	29.700	-0.379	-0.379	0.000	0.000	0.000	0.000
138	A	147	LEU	0	0.019	0.006	24.010	0.264	0.264	0.000	0.000	0.000	0.000
139	A	148	GLY	0	0.012	0.005	27.189	-0.414	-0.414	0.000	0.000	0.000	0.000
140	A	149	LYS	1	0.795	0.879	27.829	-9.398	-9.398	0.000	0.000	0.000	0.000
141	A	150	ARG	1	0.869	0.909	24.843	-12.468	-12.468	0.000	0.000	0.000	0.000
142	A	151	GLU	-1	-0.847	-0.931	29.888	9.926	9.926	0.000	0.000	0.000	0.000
143	A	152	GLU	-1	-0.854	-0.920	33.535	9.061	9.061	0.000	0.000	0.000	0.000
144	A	153	LEU	0	0.014	0.007	29.123	-0.189	-0.189	0.000	0.000	0.000	0.000
145	A	154	ILE	0	-0.035	-0.017	30.542	-0.142	-0.142	0.000	0.000	0.000	0.000
146	A	155	LYS	1	0.916	0.959	34.144	-8.077	-8.077	0.000	0.000	0.000	0.000
147	A	156	GLU	-1	-0.958	-0.969	36.147	7.940	7.940	0.000	0.000	0.000	0.000
148	A	157	TYR	0	-0.016	-0.007	33.453	-0.043	-0.043	0.000	0.000	0.000	0.000
149	A	158	PRO	0	0.027	0.018	34.703	0.269	0.269	0.000	0.000	0.000	0.000
150	A	159	GLN	0	-0.026	-0.017	35.706	0.030	0.030	0.000	0.000	0.000	0.000
151	A	160	HIS	0	-0.032	-0.022	31.146	0.257	0.257	0.000	0.000	0.000	0.000
152	A	161	ARG	1	0.958	0.978	30.581	-9.555	-9.555	0.000	0.000	0.000	0.000
153	A	162	ASP	-1	-0.888	-0.950	28.496	10.627	10.627	0.000	0.000	0.000	0.000
154	A	163	VAL	0	0.007	-0.005	24.855	0.454	0.454	0.000	0.000	0.000	0.000
155	A	164	ILE	0	0.034	0.018	25.315	0.550	0.550	0.000	0.000	0.000	0.000
156	A	165	MET	0	-0.065	0.006	26.149	0.322	0.322	0.000	0.000	0.000	0.000
157	A	166	ARG	1	0.865	0.923	20.343	-13.912	-13.912	0.000	0.000	0.000	0.000
158	A	167	CYS	0	-0.016	0.010	20.450	0.756	0.756	0.000	0.000	0.000	0.000
159	A	168	THR	0	0.031	-0.003	22.404	-0.308	-0.308	0.000	0.000	0.000	0.000
160	A	169	SER	0	0.058	0.038	22.127	0.406	0.406	0.000	0.000	0.000	0.000
161	A	170	SER	0	-0.009	0.002	23.875	-0.399	-0.399	0.000	0.000	0.000	0.000

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