FMO DATABASE

FMODB ID: G55K1

Calculation Name: 3ELI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ELI

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LN61

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	146
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1409405.611391
FMO2-HF: Nuclear repulsion	1351502.62028
FMO2-HF: Total energy	-57902.991111
FMO2-MP2: Total energy	-58073.217727

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-10.037	-3.54	11.071	-6.371	-11.197	-0.025

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.011

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	4	LEU	0	0.003	0.020	3.870	1.625	3.082	-0.014	-0.770	-0.673	0.002
4	A	5	ARG	1	0.795	0.883	6.935	-0.730	-0.730	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.016	-0.008	10.563	0.061	0.061	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.777	-0.883	13.414	0.115	0.115	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.826	0.910	15.959	-0.353	-0.353	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.841	-0.901	20.783	0.094	0.094	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.021	-0.001	22.236	0.006	0.006	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.020	-0.003	27.340	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.001	-0.004	28.929	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.017	0.011	30.370	0.001	0.001	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.036	0.014	27.881	0.005	0.005	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.864	-0.950	27.756	0.034	0.034	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.023	-0.009	29.599	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.012	0.005	24.072	0.002	0.002	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.004	0.001	23.775	0.005	0.005	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.035	0.015	25.369	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	TRP	0	-0.010	-0.006	25.932	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.040	-0.015	20.976	0.011	0.011	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.016	0.003	21.851	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.764	-0.847	24.303	0.023	0.023	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.080	0.027	25.817	0.009	0.009	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.096	-0.055	26.862	0.007	0.007	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.776	0.880	27.225	-0.045	-0.045	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.004	0.014	21.081	0.011	0.011	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.035	-0.035	24.050	0.013	0.013	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.076	-0.025	26.014	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	TRP	0	-0.092	-0.063	18.741	0.012	0.012	0.000	0.000	0.000	0.000
30	A	31	TRP	0	-0.009	-0.011	17.077	0.031	0.031	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.058	0.022	18.159	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.011	-0.025	16.645	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.782	-0.842	19.376	0.218	0.218	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.005	-0.001	22.952	0.009	0.009	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.099	-0.037	19.094	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	37	HIS	0	0.024	0.026	23.704	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.067	0.032	23.115	0.001	0.001	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.040	0.000	24.986	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.023	-0.021	28.075	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.907	-0.942	29.967	0.028	0.028	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.066	-0.036	26.630	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	43	HIS	0	0.023	0.007	24.469	0.007	0.007	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.865	-0.916	24.258	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.002	0.006	21.234	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.830	-0.922	23.661	0.019	0.019	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.009	-0.011	18.849	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.013	-0.023	23.132	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.758	0.868	24.477	0.009	0.009	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.009	0.000	23.474	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.003	-0.001	23.416	0.006	0.006	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.012	0.003	21.941	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	53	TRP	0	-0.002	0.018	15.362	0.019	0.019	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.003	-0.003	20.021	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.037	0.019	19.487	0.011	0.011	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.009	0.007	20.222	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	MET	0	-0.023	-0.019	16.866	0.010	0.010	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.019	-0.015	22.156	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.060	0.028	22.558	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.009	-0.012	24.797	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.959	-0.962	26.478	0.089	0.089	0.000	0.000	0.000	0.000
61	A	62	GLY	0	-0.008	-0.003	28.126	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.073	-0.045	23.264	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.904	0.942	23.658	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.024	0.022	18.083	0.009	0.009	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.803	0.883	18.630	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.014	0.003	14.113	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.009	-0.030	16.229	0.011	0.011	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.025	-0.018	15.796	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	70	GLN	0	0.011	0.002	17.173	0.022	0.022	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.019	0.015	17.827	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.063	-0.031	16.029	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.008	-0.013	18.115	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.037	0.028	21.213	0.008	0.008	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.905	0.958	23.932	0.020	0.020	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.042	0.003	25.599	0.006	0.006	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.033	0.000	27.903	0.004	0.004	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.035	-0.021	24.011	0.010	0.010	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.017	-0.005	19.920	0.009	0.009	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.019	0.016	18.818	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.048	0.027	16.537	0.010	0.010	0.000	0.000	0.000	0.000
81	A	82	PHE	0	-0.054	-0.016	14.887	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	83	THR	0	0.008	0.007	13.177	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	84	TRP	0	-0.019	-0.017	9.883	0.059	0.059	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.057	0.029	10.982	-0.084	-0.084	0.000	0.000	0.000	0.000
85	A	86	TRP	0	0.009	-0.005	10.400	0.028	0.028	0.000	0.000	0.000	0.000
86	A	87	HIS	0	-0.070	-0.024	14.364	-0.044	-0.044	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.823	-0.893	17.549	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.911	-0.959	19.094	0.036	0.036	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.954	-0.971	22.523	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.857	-0.911	21.842	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.865	0.932	16.908	0.091	0.091	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.825	0.911	14.705	0.190	0.190	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.004	-0.012	13.832	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.048	-0.033	9.030	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.819	-0.874	10.502	-0.210	-0.210	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.014	0.031	6.876	-0.060	-0.060	0.000	0.000	0.000	0.000
97	A	98	HIS	0	-0.007	-0.026	8.471	0.169	0.169	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.046	0.034	9.575	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	100	MET	0	-0.078	-0.032	11.997	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.019	0.013	14.669	0.054	0.054	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.011	-0.024	17.092	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.019	0.007	19.765	0.020	0.020	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.842	-0.905	22.484	0.076	0.076	0.000	0.000	0.000	0.000
104	A	105	PRO	0	-0.010	-0.010	24.780	0.010	0.010	0.000	0.000	0.000	0.000
105	A	106	CYS	0	-0.033	-0.026	26.755	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.010	-0.015	28.864	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.870	0.936	31.439	-0.061	-0.061	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.005	0.009	30.694	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.015	0.013	26.567	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.823	0.898	19.608	-0.106	-0.106	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.003	-0.007	18.889	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.049	-0.016	15.334	0.034	0.034	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.002	0.005	11.987	-0.044	-0.044	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.799	-0.890	11.065	0.052	0.052	0.000	0.000	0.000	0.000
115	A	116	HIS	0	0.015	0.002	7.739	0.096	0.096	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.895	0.932	5.538	0.658	0.658	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.909	-0.959	3.781	-1.395	-1.144	0.001	-0.033	-0.219	0.000
118	A	119	LEU	0	-0.056	-0.023	2.332	0.073	0.870	1.015	-0.708	-1.104	0.002
119	A	120	GLY	0	-0.038	-0.026	2.666	-2.845	-1.224	1.672	-1.507	-1.786	-0.017
120	A	121	ASP	-1	-0.793	-0.906	2.526	-1.045	0.004	0.539	-0.628	-0.960	-0.002
121	A	122	ASP	-1	-0.901	-0.953	2.220	-3.790	-1.001	5.979	-3.858	-4.910	-0.021
122	A	123	GLU	-1	-0.996	-0.986	2.733	4.002	1.755	0.203	2.202	-0.158	0.001
123	A	124	MET	0	0.003	-0.017	4.655	0.120	0.159	-0.001	-0.005	-0.032	0.000
124	A	125	SER	0	-0.008	0.012	2.644	-4.209	-3.535	1.677	-1.032	-1.320	0.010
125	A	126	LEU	0	0.057	0.025	4.787	-1.575	-1.508	0.000	-0.032	-0.035	0.000
126	A	127	ARG	1	0.883	0.939	7.795	-0.943	-0.943	0.000	0.000	0.000	0.000
127	A	128	HIS	0	-0.032	-0.023	7.317	-0.705	-0.705	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.923	-0.942	8.638	1.019	1.019	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.922	-0.967	10.412	0.414	0.414	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.010	-0.005	12.740	-0.136	-0.136	0.000	0.000	0.000	0.000
131	A	132	TRP	0	0.012	-0.018	10.456	-0.158	-0.158	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.026	-0.008	14.281	-0.120	-0.120	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.059	-0.047	16.374	-0.072	-0.072	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.009	0.015	17.537	-0.042	-0.042	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.037	0.002	16.521	-0.041	-0.041	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.833	0.898	19.987	-0.324	-0.324	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.804	0.909	22.306	-0.204	-0.204	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.058	0.044	21.531	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.011	-0.011	23.953	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.041	-0.012	25.792	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.795	-0.902	27.678	0.087	0.087	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.001	-0.001	26.395	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.039	-0.008	29.753	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.069	-0.031	31.787	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.887	-0.933	32.586	0.052	0.052	0.000	0.000	0.000	0.000
146	A	147	HIS	1	0.725	0.866	33.687	-0.074	-0.074	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)