FMO DATABASE

FMODB ID: X63VZ

Calculation Name: 3MEA-A-Xray13

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: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	166
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1604225.571927
FMO2-HF: Nuclear repulsion	1540147.861481
FMO2-HF: Total energy	-64077.710447
FMO2-MP2: Total energy	-64267.121914

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:123:ACE)

Summations of interaction energy for fragment #1(A:123:ACE)

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.
-0.269	1.277	0.057	-0.808	-0.795	-0.004

Interaction energy analysis for fragmet #1(A:123:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.013

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	125	TYR	0	0.041	0.018	3.842	0.536	1.564	-0.013	-0.492	-0.522	-0.002
4	A	126	PHE	0	0.001	0.010	4.567	0.096	0.171	-0.001	-0.012	-0.062	0.000
5	A	127	GLN	0	0.060	0.024	3.352	-0.147	0.288	0.072	-0.303	-0.205	-0.002
6	A	128	GLY	0	0.026	0.001	5.284	-0.025	-0.017	-0.001	-0.001	-0.006	0.000
7	A	129	THR	0	-0.062	-0.023	5.645	-0.171	-0.171	0.000	0.000	0.000	0.000
8	A	130	LEU	0	0.011	0.019	8.031	0.129	0.129	0.000	0.000	0.000	0.000
9	A	131	PRO	0	-0.005	0.009	10.334	0.049	0.049	0.000	0.000	0.000	0.000
10	A	132	LEU	0	-0.017	-0.016	11.669	-0.082	-0.082	0.000	0.000	0.000	0.000
11	A	133	TRP	0	0.019	0.003	15.000	0.020	0.020	0.000	0.000	0.000	0.000
12	A	134	ILE	0	0.000	0.003	16.688	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	135	GLY	0	0.001	0.013	19.907	0.001	0.001	0.000	0.000	0.000	0.000
14	A	136	LYS	1	0.848	0.904	22.621	-0.186	-0.186	0.000	0.000	0.000	0.000
15	A	137	PRO	0	0.024	-0.017	26.082	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	138	GLY	0	-0.010	0.005	29.722	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	139	ASP	-1	-0.862	-0.896	25.199	0.150	0.150	0.000	0.000	0.000	0.000
18	A	140	LYS	1	0.916	0.945	27.299	-0.089	-0.089	0.000	0.000	0.000	0.000
19	A	141	PRO	0	0.067	0.037	23.884	0.009	0.009	0.000	0.000	0.000	0.000
20	A	142	PRO	0	-0.021	0.002	21.013	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	143	PRO	0	0.028	-0.009	23.054	0.004	0.004	0.000	0.000	0.000	0.000
22	A	144	LEU	0	-0.033	-0.007	19.338	0.011	0.011	0.000	0.000	0.000	0.000
23	A	145	CYS	0	-0.023	0.010	18.843	0.034	0.034	0.000	0.000	0.000	0.000
24	A	146	GLY	0	0.017	0.007	19.006	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	147	ALA	0	-0.014	-0.015	20.674	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	148	ILE	0	-0.044	-0.003	23.627	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	149	PRO	0	-0.012	0.005	24.083	0.006	0.006	0.000	0.000	0.000	0.000
28	A	150	ALA	0	0.028	0.002	24.347	0.004	0.004	0.000	0.000	0.000	0.000
29	A	151	SER	0	0.034	0.003	25.715	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	152	GLY	0	-0.001	-0.007	28.589	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	153	ASP	-1	-0.946	-0.972	30.175	0.064	0.064	0.000	0.000	0.000	0.000
32	A	154	TYR	0	-0.001	0.010	20.142	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	155	VAL	0	-0.050	-0.026	24.967	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	156	ALA	0	0.016	0.017	20.617	0.008	0.008	0.000	0.000	0.000	0.000
35	A	157	ARG	1	0.927	0.950	17.316	-0.153	-0.153	0.000	0.000	0.000	0.000
36	A	158	PRO	0	-0.021	-0.024	19.212	0.001	0.001	0.000	0.000	0.000	0.000
37	A	159	GLY	0	0.012	0.016	15.571	0.011	0.011	0.000	0.000	0.000	0.000
38	A	160	ASP	-1	-0.852	-0.918	14.800	0.147	0.147	0.000	0.000	0.000	0.000
39	A	161	LYS	1	0.914	0.956	12.660	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	162	VAL	0	-0.026	-0.018	16.530	0.019	0.019	0.000	0.000	0.000	0.000
41	A	163	ALA	0	0.047	0.040	19.971	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	164	ALA	0	-0.003	-0.018	22.467	0.003	0.003	0.000	0.000	0.000	0.000
43	A	165	ARG	1	0.899	0.966	25.197	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	166	VAL	0	0.032	0.012	27.377	0.001	0.001	0.000	0.000	0.000	0.000
45	A	167	LYS	1	0.789	0.885	30.082	0.003	0.003	0.000	0.000	0.000	0.000
46	A	168	ALA	0	0.022	-0.003	31.958	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	169	VAL	0	0.042	0.017	33.136	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	170	ASP	-1	-0.880	-0.957	36.027	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	171	GLY	0	0.026	0.036	39.558	0.001	0.001	0.000	0.000	0.000	0.000
50	A	172	ASP	-1	-0.940	-0.953	35.389	0.003	0.003	0.000	0.000	0.000	0.000
51	A	173	GLU	-1	-0.882	-0.947	32.677	0.012	0.012	0.000	0.000	0.000	0.000
52	A	174	GLN	0	0.005	0.007	26.919	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	175	TRP	0	-0.039	-0.018	25.567	0.001	0.001	0.000	0.000	0.000	0.000
54	A	176	ILE	0	0.061	0.028	23.504	0.000	0.000	0.000	0.000	0.000	0.000
55	A	177	LEU	0	-0.005	-0.001	15.644	0.013	0.013	0.000	0.000	0.000	0.000
56	A	178	ALA	0	0.017	0.010	19.869	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	179	GLU	-1	-0.951	-0.984	15.143	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	180	VAL	0	-0.049	-0.018	18.482	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	181	VAL	0	0.007	0.015	19.639	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	182	SER	0	-0.036	-0.033	22.194	0.002	0.002	0.000	0.000	0.000	0.000
61	A	183	TYR	0	0.073	0.028	24.811	0.002	0.002	0.000	0.000	0.000	0.000
62	A	184	SER	0	-0.008	0.016	27.316	0.000	0.000	0.000	0.000	0.000	0.000
63	A	185	HIS	0	0.069	0.005	28.551	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	186	ALA	0	-0.027	0.009	32.684	0.000	0.000	0.000	0.000	0.000	0.000
65	A	187	THR	0	-0.014	-0.020	33.752	0.000	0.000	0.000	0.000	0.000	0.000
66	A	188	ASN	0	-0.015	-0.010	32.163	0.000	0.000	0.000	0.000	0.000	0.000
67	A	189	LYS	1	0.919	0.957	31.069	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	190	TYR	0	0.048	0.028	24.201	0.003	0.003	0.000	0.000	0.000	0.000
69	A	191	GLU	-1	-0.877	-0.893	26.053	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	192	VAL	0	-0.020	-0.017	22.639	0.006	0.006	0.000	0.000	0.000	0.000
71	A	193	ASP	-1	-0.777	-0.891	20.636	-0.043	-0.043	0.000	0.000	0.000	0.000
72	A	194	ASP	-1	-0.866	-0.946	20.726	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	195	ILE	0	-0.117	-0.076	15.895	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	196	ASP	-1	-0.865	-0.922	18.054	-0.087	-0.087	0.000	0.000	0.000	0.000
75	A	197	GLU	-1	-0.977	-0.986	17.889	-0.192	-0.192	0.000	0.000	0.000	0.000
76	A	198	GLU	-1	-1.018	-0.996	20.218	-0.075	-0.075	0.000	0.000	0.000	0.000
77	A	199	GLY	0	-0.037	-0.016	21.603	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	200	LYS	1	0.855	0.935	17.420	0.070	0.070	0.000	0.000	0.000	0.000
79	A	201	GLU	-1	-0.880	-0.925	22.794	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	202	ARG	1	0.804	0.893	23.968	0.030	0.030	0.000	0.000	0.000	0.000
81	A	203	HIS	0	0.035	0.016	25.942	0.006	0.006	0.000	0.000	0.000	0.000
82	A	204	THR	0	-0.035	-0.046	27.655	0.002	0.002	0.000	0.000	0.000	0.000
83	A	205	LEU	0	-0.036	-0.017	26.769	0.001	0.001	0.000	0.000	0.000	0.000
84	A	206	SER	0	-0.030	-0.023	29.988	0.003	0.003	0.000	0.000	0.000	0.000
85	A	207	ARG	1	0.921	0.942	28.725	-0.052	-0.052	0.000	0.000	0.000	0.000
86	A	208	ARG	1	0.878	0.943	29.199	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	209	ARG	1	0.746	0.874	29.750	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	210	VAL	0	0.046	0.035	23.807	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	211	ILE	0	-0.011	0.004	23.363	0.002	0.002	0.000	0.000	0.000	0.000
90	A	212	PRO	0	-0.017	-0.015	20.909	0.000	0.000	0.000	0.000	0.000	0.000
91	A	213	LEU	0	-0.003	0.013	16.005	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	214	PRO	0	-0.009	0.003	17.091	0.009	0.009	0.000	0.000	0.000	0.000
93	A	215	GLN	0	-0.035	-0.025	14.664	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	216	TRP	0	-0.024	-0.020	13.992	0.056	0.056	0.000	0.000	0.000	0.000
95	A	217	LYS	1	0.909	0.973	11.895	-0.533	-0.533	0.000	0.000	0.000	0.000
96	A	218	ALA	0	0.089	0.029	16.511	0.019	0.019	0.000	0.000	0.000	0.000
97	A	219	ASN	0	0.080	0.031	19.551	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	220	PRO	0	0.012	0.011	20.626	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	221	GLU	-1	-0.943	-0.981	22.660	0.153	0.153	0.000	0.000	0.000	0.000
100	A	222	THR	0	-0.116	-0.079	23.120	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	223	ASP	-1	-0.877	-0.914	23.378	0.166	0.166	0.000	0.000	0.000	0.000
102	A	224	PRO	0	0.010	0.008	24.930	0.004	0.004	0.000	0.000	0.000	0.000
103	A	225	GLU	-1	-0.913	-0.963	26.699	0.115	0.115	0.000	0.000	0.000	0.000
104	A	226	ALA	0	-0.056	-0.026	23.555	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	227	LEU	0	-0.019	0.000	21.635	0.011	0.011	0.000	0.000	0.000	0.000
106	A	228	PHE	0	-0.023	-0.011	23.300	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	229	GLN	0	0.001	-0.026	27.033	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	230	LYS	1	0.953	0.958	29.978	-0.053	-0.053	0.000	0.000	0.000	0.000
109	A	231	GLU	-1	-0.949	-0.979	31.699	0.040	0.040	0.000	0.000	0.000	0.000
110	A	232	GLN	0	-0.010	0.019	29.384	0.000	0.000	0.000	0.000	0.000	0.000
111	A	233	LEU	0	0.021	0.011	30.522	0.001	0.001	0.000	0.000	0.000	0.000
112	A	234	VAL	0	-0.055	-0.026	25.912	0.004	0.004	0.000	0.000	0.000	0.000
113	A	235	LEU	0	-0.042	-0.027	25.502	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	236	ALA	0	0.018	0.002	22.633	0.011	0.011	0.000	0.000	0.000	0.000
115	A	237	LEU	0	-0.024	-0.008	17.245	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	238	TYR	0	0.015	0.026	21.319	0.004	0.004	0.000	0.000	0.000	0.000
117	A	239	PRO	0	0.021	0.001	20.641	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	240	GLN	0	-0.029	-0.017	18.774	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	241	THR	0	0.023	0.026	20.952	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	242	THR	0	0.022	0.008	18.615	0.005	0.005	0.000	0.000	0.000	0.000
121	A	243	CYS	0	0.006	0.002	20.623	0.006	0.006	0.000	0.000	0.000	0.000
122	A	244	PHE	0	-0.030	-0.021	19.095	0.006	0.006	0.000	0.000	0.000	0.000
123	A	245	TYR	0	0.019	-0.007	24.350	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	246	ARG	1	0.873	0.925	27.146	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	247	ALA	0	0.029	0.026	27.384	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	248	LEU	0	0.024	0.027	29.449	0.004	0.004	0.000	0.000	0.000	0.000
127	A	249	ILE	0	-0.034	-0.012	25.816	0.001	0.001	0.000	0.000	0.000	0.000
128	A	250	HIS	0	0.032	0.069	28.333	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	251	ALA	0	-0.024	-0.039	27.689	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	252	PRO	0	-0.009	0.014	25.080	0.003	0.003	0.000	0.000	0.000	0.000
131	A	253	PRO	0	-0.004	0.004	20.858	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	254	GLN	0	0.008	-0.016	23.453	0.001	0.001	0.000	0.000	0.000	0.000
133	A	255	ARG	1	0.847	0.897	20.831	-0.133	-0.133	0.000	0.000	0.000	0.000
134	A	256	PRO	0	-0.007	0.003	17.117	0.005	0.005	0.000	0.000	0.000	0.000
135	A	257	GLN	0	-0.081	-0.045	15.665	0.041	0.041	0.000	0.000	0.000	0.000
136	A	258	ASP	-1	-0.810	-0.859	16.662	0.131	0.131	0.000	0.000	0.000	0.000
137	A	259	ASP	-1	-0.918	-0.973	16.777	0.202	0.202	0.000	0.000	0.000	0.000
138	A	260	TYR	0	-0.022	-0.004	19.547	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	261	SER	0	0.013	-0.019	22.516	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	262	VAL	0	-0.034	-0.027	24.447	0.002	0.002	0.000	0.000	0.000	0.000
141	A	263	LEU	0	0.020	0.017	27.124	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	264	PHE	0	0.004	-0.019	23.832	0.002	0.002	0.000	0.000	0.000	0.000
143	A	265	GLU	-1	-0.844	-0.918	29.879	0.024	0.024	0.000	0.000	0.000	0.000
144	A	266	ASP	-1	-0.860	-0.929	32.169	0.004	0.004	0.000	0.000	0.000	0.000
145	A	267	THR	0	-0.034	-0.027	34.359	0.000	0.000	0.000	0.000	0.000	0.000
146	A	268	SER	0	-0.086	-0.040	35.599	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	269	TYR	0	-0.003	0.000	32.773	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	270	ALA	0	-0.019	-0.018	38.875	0.001	0.001	0.000	0.000	0.000	0.000
149	A	271	ASP	-1	-0.952	-0.987	38.195	0.019	0.019	0.000	0.000	0.000	0.000
150	A	272	GLY	0	0.003	0.011	38.104	0.002	0.002	0.000	0.000	0.000	0.000
151	A	273	TYR	0	-0.019	-0.006	33.098	0.002	0.002	0.000	0.000	0.000	0.000
152	A	274	SER	0	-0.026	-0.005	29.844	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	275	PRO	0	0.006	-0.009	30.490	0.003	0.003	0.000	0.000	0.000	0.000
154	A	276	PRO	0	0.006	0.002	28.686	0.001	0.001	0.000	0.000	0.000	0.000
155	A	277	LEU	0	-0.026	0.000	24.597	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	278	ASN	0	0.017	0.004	20.586	0.004	0.004	0.000	0.000	0.000	0.000
157	A	279	VAL	0	-0.013	-0.002	19.401	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	280	ALA	0	0.033	0.023	15.021	0.013	0.013	0.000	0.000	0.000	0.000
159	A	281	GLN	0	0.060	-0.009	16.736	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	282	ARG	1	0.858	0.945	9.082	-0.238	-0.238	0.000	0.000	0.000	0.000
161	A	283	TYR	0	-0.029	-0.019	12.981	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	284	VAL	0	0.060	0.033	18.137	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	285	VAL	0	0.000	0.010	21.097	0.013	0.013	0.000	0.000	0.000	0.000
164	A	286	ALA	0	0.043	0.016	23.518	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	287	CYS	0	-0.003	-0.001	27.168	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	288	NME	0	-0.014	0.009	29.111	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:123:ACE)