FMO DATABASE

FMODB ID: JQGY9

Calculation Name: 3MEA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MEA

Chain ID: A

ChEMBL ID:

UniProt ID: Q96ES7

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	164
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1596718.820699
FMO2-HF: Nuclear repulsion	1532812.035619
FMO2-HF: Total energy	-63906.78508
FMO2-MP2: Total energy	-64095.660353

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:124:LEU)

Summations of interaction energy for fragment #1(A:124:LEU)

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.
-9.28	-6.915	5.25	-3.655	-3.96	-0.023

Interaction energy analysis for fragmet #1(A:124:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.018

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	126	PHE	0	0.006	0.009	3.304	-3.839	-0.847	-0.005	-1.502	-1.484	0.002
4	A	127	GLN	0	0.062	0.025	2.020	-4.848	-5.518	5.256	-2.148	-2.439	-0.025
5	A	128	GLY	0	0.031	0.005	4.814	0.355	0.398	-0.001	-0.005	-0.037	0.000
6	A	129	THR	0	-0.060	-0.021	6.692	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	130	LEU	0	0.011	0.019	8.710	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	131	PRO	0	-0.004	0.009	11.936	0.102	0.102	0.000	0.000	0.000	0.000
9	A	132	LEU	0	-0.018	-0.016	13.327	-0.044	-0.044	0.000	0.000	0.000	0.000
10	A	133	TRP	0	0.019	0.003	16.582	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	134	ILE	0	0.000	0.003	18.810	0.009	0.009	0.000	0.000	0.000	0.000
12	A	135	GLY	0	0.001	0.012	21.792	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	136	LYS	1	0.848	0.904	24.650	-0.099	-0.099	0.000	0.000	0.000	0.000
14	A	137	PRO	0	0.024	-0.017	28.104	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	138	GLY	0	-0.010	0.005	31.698	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	139	ASP	-1	-0.863	-0.896	27.224	0.076	0.076	0.000	0.000	0.000	0.000
17	A	140	LYS	1	0.916	0.945	29.113	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	141	PRO	0	0.067	0.037	25.403	0.001	0.001	0.000	0.000	0.000	0.000
19	A	142	PRO	0	-0.022	0.002	22.649	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	143	PRO	0	0.027	-0.009	24.510	0.002	0.002	0.000	0.000	0.000	0.000
21	A	144	LEU	0	-0.032	-0.007	20.507	0.000	0.000	0.000	0.000	0.000	0.000
22	A	145	CYS	0	-0.023	0.010	20.087	0.014	0.014	0.000	0.000	0.000	0.000
23	A	146	GLY	0	0.018	0.007	20.156	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	147	ALA	0	-0.013	-0.014	21.703	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	148	ILE	0	-0.045	-0.004	24.756	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	149	PRO	0	-0.012	0.005	25.206	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	150	ALA	0	0.029	0.003	25.356	0.003	0.003	0.000	0.000	0.000	0.000
28	A	151	SER	0	0.034	0.003	26.831	0.002	0.002	0.000	0.000	0.000	0.000
29	A	152	GLY	0	-0.004	-0.008	29.688	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	153	ASP	-1	-0.947	-0.973	31.463	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	154	TYR	0	-0.005	0.008	21.466	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	155	VAL	0	-0.039	-0.023	25.898	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	156	ALA	0	0.014	0.018	21.354	0.003	0.003	0.000	0.000	0.000	0.000
34	A	157	ARG	1	0.915	0.943	18.709	0.077	0.077	0.000	0.000	0.000	0.000
35	A	158	PRO	0	-0.023	-0.025	19.910	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	159	GLY	0	0.014	0.018	16.087	0.000	0.000	0.000	0.000	0.000	0.000
37	A	160	ASP	-1	-0.855	-0.918	15.201	-0.148	-0.148	0.000	0.000	0.000	0.000
38	A	161	LYS	1	0.914	0.956	12.503	0.347	0.347	0.000	0.000	0.000	0.000
39	A	162	VAL	0	-0.026	-0.018	16.785	0.033	0.033	0.000	0.000	0.000	0.000
40	A	163	ALA	0	0.044	0.038	20.083	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	164	ALA	0	-0.001	-0.017	22.445	0.010	0.010	0.000	0.000	0.000	0.000
42	A	165	ARG	1	0.899	0.966	25.071	0.049	0.049	0.000	0.000	0.000	0.000
43	A	166	VAL	0	0.031	0.011	26.951	0.004	0.004	0.000	0.000	0.000	0.000
44	A	167	LYS	1	0.787	0.888	29.641	0.064	0.064	0.000	0.000	0.000	0.000
45	A	168	ALA	0	0.022	-0.002	31.180	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	169	VAL	0	0.028	0.007	32.316	0.001	0.001	0.000	0.000	0.000	0.000
47	A	170	ASP	-1	-0.910	-0.967	35.049	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	171	GLY	0	0.083	0.059	38.806	0.000	0.000	0.000	0.000	0.000	0.000
49	A	172	ASP	-1	-0.945	-0.954	34.646	-0.049	-0.049	0.000	0.000	0.000	0.000
50	A	173	GLU	-1	-0.885	-0.950	32.256	-0.059	-0.059	0.000	0.000	0.000	0.000
51	A	174	GLN	0	-0.005	0.001	26.304	0.008	0.008	0.000	0.000	0.000	0.000
52	A	175	TRP	0	-0.035	-0.016	25.303	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	176	ILE	0	0.056	0.027	22.839	0.003	0.003	0.000	0.000	0.000	0.000
54	A	177	LEU	0	-0.004	-0.001	15.053	0.005	0.005	0.000	0.000	0.000	0.000
55	A	178	ALA	0	0.006	0.002	19.568	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	179	GLU	-1	-0.925	-0.968	14.908	-0.367	-0.367	0.000	0.000	0.000	0.000
57	A	180	VAL	0	-0.057	-0.021	18.393	0.015	0.015	0.000	0.000	0.000	0.000
58	A	181	VAL	0	0.019	0.021	19.858	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	182	SER	0	-0.043	-0.036	22.341	0.008	0.008	0.000	0.000	0.000	0.000
60	A	183	TYR	0	0.074	0.028	25.212	0.004	0.004	0.000	0.000	0.000	0.000
61	A	184	SER	0	-0.008	0.016	27.869	0.004	0.004	0.000	0.000	0.000	0.000
62	A	185	HIS	0	0.068	0.005	29.561	0.005	0.005	0.000	0.000	0.000	0.000
63	A	186	ALA	0	-0.028	0.008	33.469	0.004	0.004	0.000	0.000	0.000	0.000
64	A	187	THR	0	-0.014	-0.020	34.090	0.003	0.003	0.000	0.000	0.000	0.000
65	A	188	ASN	0	-0.017	-0.011	32.790	0.001	0.001	0.000	0.000	0.000	0.000
66	A	189	LYS	1	0.918	0.957	31.402	0.060	0.060	0.000	0.000	0.000	0.000
67	A	190	TYR	0	0.048	0.028	24.840	0.001	0.001	0.000	0.000	0.000	0.000
68	A	191	GLU	-1	-0.879	-0.895	26.138	-0.098	-0.098	0.000	0.000	0.000	0.000
69	A	192	VAL	0	-0.022	-0.018	22.522	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	193	ASP	-1	-0.766	-0.880	20.213	-0.194	-0.194	0.000	0.000	0.000	0.000
71	A	194	ASP	-1	-0.841	-0.928	20.252	-0.207	-0.207	0.000	0.000	0.000	0.000
72	A	195	ILE	0	-0.032	-0.029	15.070	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	196	ASP	-1	-0.896	-0.941	16.687	-0.282	-0.282	0.000	0.000	0.000	0.000
74	A	197	GLU	-1	-0.935	-0.962	14.319	-0.487	-0.487	0.000	0.000	0.000	0.000
75	A	198	GLU	-1	-1.004	-0.986	17.233	-0.190	-0.190	0.000	0.000	0.000	0.000
76	A	199	GLY	0	-0.011	0.002	18.937	0.003	0.003	0.000	0.000	0.000	0.000
77	A	200	LYS	1	0.674	0.824	16.974	0.307	0.307	0.000	0.000	0.000	0.000
78	A	201	GLU	-1	-0.860	-0.920	21.209	-0.124	-0.124	0.000	0.000	0.000	0.000
79	A	202	ARG	1	0.806	0.895	23.475	0.158	0.158	0.000	0.000	0.000	0.000
80	A	203	HIS	0	0.029	0.013	25.400	0.020	0.020	0.000	0.000	0.000	0.000
81	A	204	THR	0	-0.034	-0.045	27.469	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	205	LEU	0	-0.036	-0.017	26.696	0.008	0.008	0.000	0.000	0.000	0.000
83	A	206	SER	0	-0.031	-0.023	30.190	0.000	0.000	0.000	0.000	0.000	0.000
84	A	207	ARG	1	0.920	0.941	29.254	0.039	0.039	0.000	0.000	0.000	0.000
85	A	208	ARG	1	0.876	0.939	29.648	0.031	0.031	0.000	0.000	0.000	0.000
86	A	209	ARG	1	0.746	0.876	29.739	0.066	0.066	0.000	0.000	0.000	0.000
87	A	210	VAL	0	0.047	0.036	24.091	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	211	ILE	0	-0.010	0.004	23.844	0.008	0.008	0.000	0.000	0.000	0.000
89	A	212	PRO	0	-0.013	-0.013	21.478	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	213	LEU	0	-0.004	0.013	16.203	0.011	0.011	0.000	0.000	0.000	0.000
91	A	214	PRO	0	-0.011	0.002	18.003	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	215	GLN	0	-0.027	-0.023	15.850	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	216	TRP	0	-0.025	-0.020	15.436	0.015	0.015	0.000	0.000	0.000	0.000
94	A	217	LYS	1	0.910	0.974	12.855	-0.485	-0.485	0.000	0.000	0.000	0.000
95	A	218	ALA	0	0.089	0.028	17.673	0.016	0.016	0.000	0.000	0.000	0.000
96	A	219	ASN	0	0.080	0.031	20.915	0.016	0.016	0.000	0.000	0.000	0.000
97	A	220	PRO	0	0.012	0.011	21.878	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	221	GLU	-1	-0.943	-0.981	24.402	0.191	0.191	0.000	0.000	0.000	0.000
99	A	222	THR	0	-0.116	-0.079	24.770	0.001	0.001	0.000	0.000	0.000	0.000
100	A	223	ASP	-1	-0.877	-0.914	24.870	0.111	0.111	0.000	0.000	0.000	0.000
101	A	224	PRO	0	0.010	0.008	26.202	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	225	GLU	-1	-0.913	-0.963	27.859	0.074	0.074	0.000	0.000	0.000	0.000
103	A	226	ALA	0	-0.056	-0.026	24.807	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	227	LEU	0	-0.018	0.000	22.550	0.002	0.002	0.000	0.000	0.000	0.000
105	A	228	PHE	0	-0.023	-0.011	23.856	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	229	GLN	0	0.001	-0.026	27.684	0.007	0.007	0.000	0.000	0.000	0.000
107	A	230	LYS	1	0.953	0.958	30.563	-0.047	-0.047	0.000	0.000	0.000	0.000
108	A	231	GLU	-1	-0.949	-0.979	32.052	0.019	0.019	0.000	0.000	0.000	0.000
109	A	232	GLN	0	-0.010	0.019	30.041	0.000	0.000	0.000	0.000	0.000	0.000
110	A	233	LEU	0	0.020	0.010	30.712	0.000	0.000	0.000	0.000	0.000	0.000
111	A	234	VAL	0	-0.055	-0.026	26.057	0.001	0.001	0.000	0.000	0.000	0.000
112	A	235	LEU	0	-0.039	-0.025	25.392	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	236	ALA	0	0.021	0.002	22.481	0.005	0.005	0.000	0.000	0.000	0.000
114	A	237	LEU	0	-0.025	-0.008	16.657	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	238	TYR	0	0.014	0.026	20.798	0.016	0.016	0.000	0.000	0.000	0.000
116	A	239	PRO	0	0.022	0.001	19.586	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	240	GLN	0	-0.031	-0.018	16.046	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	241	THR	0	0.019	0.024	19.459	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	242	THR	0	0.013	0.004	17.480	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	243	CYS	0	0.011	0.000	19.652	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	244	PHE	0	-0.021	-0.013	18.947	0.008	0.008	0.000	0.000	0.000	0.000
122	A	245	TYR	0	0.017	-0.008	23.885	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	246	ARG	1	0.873	0.927	26.813	0.032	0.032	0.000	0.000	0.000	0.000
124	A	247	ALA	0	0.029	0.026	27.199	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	248	LEU	0	0.024	0.027	29.216	0.001	0.001	0.000	0.000	0.000	0.000
126	A	249	ILE	0	-0.034	-0.012	26.053	0.003	0.003	0.000	0.000	0.000	0.000
127	A	250	HIS	0	0.032	0.069	28.336	0.002	0.002	0.000	0.000	0.000	0.000
128	A	251	ALA	0	-0.024	-0.039	27.878	0.001	0.001	0.000	0.000	0.000	0.000
129	A	252	PRO	0	-0.009	0.014	25.509	0.002	0.002	0.000	0.000	0.000	0.000
130	A	253	PRO	0	-0.004	0.004	21.438	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	254	GLN	0	0.008	-0.016	24.094	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	255	ARG	1	0.847	0.897	21.797	-0.217	-0.217	0.000	0.000	0.000	0.000
133	A	256	PRO	0	-0.007	0.003	18.601	0.002	0.002	0.000	0.000	0.000	0.000
134	A	257	GLN	0	-0.080	-0.044	16.803	0.022	0.022	0.000	0.000	0.000	0.000
135	A	258	ASP	-1	-0.810	-0.859	17.466	0.230	0.230	0.000	0.000	0.000	0.000
136	A	259	ASP	-1	-0.918	-0.973	16.949	0.224	0.224	0.000	0.000	0.000	0.000
137	A	260	TYR	0	-0.022	-0.004	19.762	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	261	SER	0	0.013	-0.020	22.416	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	262	VAL	0	-0.034	-0.027	24.322	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	263	LEU	0	0.020	0.017	26.916	0.001	0.001	0.000	0.000	0.000	0.000
141	A	264	PHE	0	0.004	-0.019	23.305	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	265	GLU	-1	-0.844	-0.918	29.363	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	266	ASP	-1	-0.861	-0.929	31.489	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	267	THR	0	-0.033	-0.026	33.579	0.002	0.002	0.000	0.000	0.000	0.000
145	A	268	SER	0	-0.087	-0.041	34.572	0.001	0.001	0.000	0.000	0.000	0.000
146	A	269	TYR	0	-0.003	0.000	31.499	0.002	0.002	0.000	0.000	0.000	0.000
147	A	270	ALA	0	-0.019	-0.018	37.972	0.000	0.000	0.000	0.000	0.000	0.000
148	A	271	ASP	-1	-0.952	-0.987	37.552	0.004	0.004	0.000	0.000	0.000	0.000
149	A	272	GLY	0	0.003	0.011	37.470	0.001	0.001	0.000	0.000	0.000	0.000
150	A	273	TYR	0	-0.018	-0.006	32.683	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	274	SER	0	-0.026	-0.005	29.200	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	275	PRO	0	0.006	-0.009	29.711	0.005	0.005	0.000	0.000	0.000	0.000
153	A	276	PRO	0	0.007	0.002	28.294	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	277	LEU	0	-0.026	-0.001	23.893	0.001	0.001	0.000	0.000	0.000	0.000
155	A	278	ASN	0	0.017	0.004	20.231	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	279	VAL	0	-0.014	-0.002	19.096	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	280	ALA	0	0.033	0.023	15.174	0.015	0.015	0.000	0.000	0.000	0.000
158	A	281	GLN	0	0.060	-0.009	17.148	-0.044	-0.044	0.000	0.000	0.000	0.000
159	A	282	ARG	1	0.859	0.946	8.821	0.161	0.161	0.000	0.000	0.000	0.000
160	A	283	TYR	0	-0.029	-0.019	12.438	-0.045	-0.045	0.000	0.000	0.000	0.000
161	A	284	VAL	0	0.059	0.032	18.157	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	285	VAL	0	0.001	0.011	21.412	0.007	0.007	0.000	0.000	0.000	0.000
163	A	286	ALA	0	0.028	0.013	23.890	0.001	0.001	0.000	0.000	0.000	0.000
164	A	287	CYS	0	-0.001	0.010	27.520	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:124:LEU)