FMO DATABASE

FMODB ID: J3VV9

Calculation Name: 3EP1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EP1

Chain ID: A

ChEMBL ID:

UniProt ID: D0VX04

Base Structure: X-ray

Registration Date: 2023-03-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	165
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1660101.826516
FMO2-HF: Nuclear repulsion	1594332.236692
FMO2-HF: Total energy	-65769.589823
FMO2-MP2: Total energy	-65955.942409

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:74:LEU)

Summations of interaction energy for fragment #1(A:74: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.
-20.104	-13.488	1.347	-3.586	-4.377	0.011

Interaction energy analysis for fragmet #1(A:74:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.016

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	76	ASP	-1	-0.923	-0.932	2.620	-5.421	-0.446	0.073	-2.319	-2.729	-0.006
4	A	77	SER	0	-0.047	-0.030	4.597	1.358	1.417	-0.001	-0.008	-0.050	0.000
5	A	78	ILE	0	-0.033	-0.011	7.577	0.151	0.151	0.000	0.000	0.000	0.000
6	A	79	VAL	0	0.014	-0.003	9.443	-0.235	-0.235	0.000	0.000	0.000	0.000
7	A	80	PRO	0	0.030	0.027	11.753	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	81	ARG	1	0.861	0.897	15.187	-0.284	-0.284	0.000	0.000	0.000	0.000
9	A	82	GLN	0	-0.027	-0.016	18.452	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	83	GLN	0	-0.013	-0.011	12.145	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	84	TRP	0	0.028	0.028	16.018	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	85	ALA	0	-0.045	-0.017	18.493	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	86	ALA	0	0.008	0.020	20.814	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	87	ILE	0	-0.049	-0.019	22.721	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	88	GLU	-1	-0.945	-0.971	25.706	0.128	0.128	0.000	0.000	0.000	0.000
16	A	89	PRO	0	0.001	-0.010	25.354	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	90	ARG	1	0.863	0.951	27.978	-0.125	-0.125	0.000	0.000	0.000	0.000
18	A	91	ARG	1	0.873	0.945	30.683	-0.123	-0.123	0.000	0.000	0.000	0.000
19	A	92	GLN	0	0.035	0.015	25.286	0.005	0.005	0.000	0.000	0.000	0.000
20	A	93	ILE	0	-0.025	-0.001	28.740	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	94	LYS	1	0.992	0.986	27.096	-0.141	-0.141	0.000	0.000	0.000	0.000
22	A	95	MET	0	-0.023	0.010	24.343	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	96	ASN	0	-0.063	-0.028	27.069	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	97	GLY	0	0.011	0.007	27.228	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	98	ARG	1	0.943	0.980	21.942	-0.192	-0.192	0.000	0.000	0.000	0.000
26	A	99	ALA	0	0.012	0.026	21.192	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	100	ASP	-1	-0.942	-0.982	21.897	0.222	0.222	0.000	0.000	0.000	0.000
28	A	101	GLU	-1	-0.788	-0.868	22.225	0.194	0.194	0.000	0.000	0.000	0.000
29	A	102	ILE	0	0.043	0.022	16.906	0.008	0.008	0.000	0.000	0.000	0.000
30	A	103	PHE	0	-0.045	-0.022	20.256	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	104	LEU	0	0.026	0.013	15.835	0.025	0.025	0.000	0.000	0.000	0.000
32	A	105	TRP	0	-0.017	-0.019	19.599	-0.052	-0.052	0.000	0.000	0.000	0.000
33	A	106	GLN	0	0.034	0.037	19.442	0.038	0.038	0.000	0.000	0.000	0.000
34	A	107	THR	0	-0.037	-0.047	19.317	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	108	GLY	0	0.044	0.044	21.715	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	109	PRO	0	-0.013	-0.001	23.000	0.003	0.003	0.000	0.000	0.000	0.000
37	A	110	ASP	-1	-0.940	-0.978	24.901	0.119	0.119	0.000	0.000	0.000	0.000
38	A	111	THR	0	0.054	0.004	20.321	0.008	0.008	0.000	0.000	0.000	0.000
39	A	112	CYS	0	-0.077	-0.041	23.246	0.001	0.001	0.000	0.000	0.000	0.000
40	A	113	SER	0	-0.031	0.000	24.602	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	114	LEU	0	0.006	-0.002	25.965	0.009	0.009	0.000	0.000	0.000	0.000
42	A	115	MET	0	-0.027	-0.009	24.564	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	116	GLY	0	-0.021	-0.001	26.776	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	124	GLY	0	-0.007	-0.013	18.965	0.002	0.002	0.000	0.000	0.000	0.000
45	A	125	CYS	0	-0.051	0.016	15.410	0.007	0.007	0.000	0.000	0.000	0.000
46	A	126	LEU	0	0.038	-0.016	17.663	0.008	0.008	0.000	0.000	0.000	0.000
47	A	127	GLN	0	-0.159	-0.075	12.972	0.042	0.042	0.000	0.000	0.000	0.000
48	A	128	ASP	-1	-0.825	-0.891	12.623	-0.118	-0.118	0.000	0.000	0.000	0.000
49	A	129	SER	0	-0.028	-0.044	14.026	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	130	SER	0	0.017	0.005	14.241	0.000	0.000	0.000	0.000	0.000	0.000
51	A	132	THR	0	0.039	-0.008	13.917	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	133	GLU	-1	-0.900	-0.941	14.370	0.226	0.226	0.000	0.000	0.000	0.000
53	A	134	GLN	0	-0.045	-0.030	17.047	0.001	0.001	0.000	0.000	0.000	0.000
54	A	135	ILE	0	0.004	0.007	18.904	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	136	VAL	0	0.019	0.016	16.095	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	137	LYS	1	0.875	0.931	19.505	-0.142	-0.142	0.000	0.000	0.000	0.000
57	A	138	ALA	0	-0.003	0.000	22.289	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	139	LEU	0	-0.014	-0.008	20.183	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	140	GLN	0	0.008	0.002	23.212	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	141	ASP	-1	-0.894	-0.946	24.824	0.114	0.114	0.000	0.000	0.000	0.000
61	A	142	ALA	0	-0.118	-0.074	27.293	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	143	ASP	-1	-0.696	-0.842	25.247	0.194	0.194	0.000	0.000	0.000	0.000
63	A	144	PHE	0	-0.068	-0.024	27.498	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	145	LYS	1	0.857	0.932	30.267	-0.119	-0.119	0.000	0.000	0.000	0.000
65	A	146	GLU	-1	-0.950	-0.960	30.545	0.126	0.126	0.000	0.000	0.000	0.000
66	A	147	GLY	0	-0.064	-0.032	33.427	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	148	ASN	0	-0.071	-0.032	29.011	0.002	0.002	0.000	0.000	0.000	0.000
68	A	149	ASP	-1	-0.867	-0.966	29.448	0.130	0.130	0.000	0.000	0.000	0.000
69	A	150	ASP	-1	-0.752	-0.879	24.092	0.222	0.222	0.000	0.000	0.000	0.000
70	A	151	ILE	0	0.014	0.022	20.162	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	152	LYS	1	0.885	0.946	23.974	-0.163	-0.163	0.000	0.000	0.000	0.000
72	A	153	TYR	0	-0.021	-0.009	19.391	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	154	ASN	0	0.001	0.016	18.521	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	155	PHE	0	0.031	0.011	13.505	0.039	0.039	0.000	0.000	0.000	0.000
75	A	156	LEU	0	-0.006	0.003	14.295	-0.071	-0.071	0.000	0.000	0.000	0.000
76	A	157	ILE	0	0.005	0.017	9.304	0.116	0.116	0.000	0.000	0.000	0.000
77	A	158	ASP	-1	-0.724	-0.860	10.227	0.382	0.382	0.000	0.000	0.000	0.000
78	A	159	GLN	0	-0.008	-0.026	10.567	0.093	0.093	0.000	0.000	0.000	0.000
79	A	160	ASP	-1	-0.830	-0.866	9.049	-0.060	-0.060	0.000	0.000	0.000	0.000
80	A	161	GLY	0	-0.044	-0.014	5.934	-0.160	-0.160	0.000	0.000	0.000	0.000
81	A	162	VAL	0	-0.009	0.003	5.937	1.042	1.042	0.000	0.000	0.000	0.000
82	A	163	ILE	0	-0.038	-0.018	7.235	-0.121	-0.121	0.000	0.000	0.000	0.000
83	A	164	TYR	0	0.006	-0.014	9.539	-0.091	-0.091	0.000	0.000	0.000	0.000
84	A	165	GLU	-1	-0.880	-0.958	12.827	0.406	0.406	0.000	0.000	0.000	0.000
85	A	166	GLY	0	0.000	0.012	15.214	-0.065	-0.065	0.000	0.000	0.000	0.000
86	A	167	ARG	1	0.721	0.799	18.576	-0.243	-0.243	0.000	0.000	0.000	0.000
87	A	168	GLY	0	0.034	0.032	17.374	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	169	TRP	0	0.020	0.001	13.369	-0.043	-0.043	0.000	0.000	0.000	0.000
89	A	170	GLY	0	0.068	0.035	19.029	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	171	VAL	0	-0.046	-0.021	22.405	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	172	VAL	0	-0.021	0.002	23.569	0.020	0.020	0.000	0.000	0.000	0.000
92	A	173	GLY	0	0.050	0.014	24.342	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	174	GLN	0	-0.050	-0.008	25.242	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	175	HIS	0	0.035	0.022	23.450	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	176	THR	0	0.001	0.009	24.900	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	177	LYS	1	0.993	0.988	27.705	-0.139	-0.139	0.000	0.000	0.000	0.000
97	A	178	GLY	0	-0.009	-0.007	31.413	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	179	ARG	1	0.791	0.881	28.313	-0.181	-0.181	0.000	0.000	0.000	0.000
99	A	180	ASP	-1	-0.784	-0.891	26.753	0.209	0.209	0.000	0.000	0.000	0.000
100	A	181	SER	0	-0.046	-0.023	26.735	0.010	0.010	0.000	0.000	0.000	0.000
101	A	182	HIS	0	0.019	0.007	26.652	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	183	SER	0	-0.002	-0.007	23.419	0.011	0.011	0.000	0.000	0.000	0.000
103	A	184	ILE	0	0.017	0.008	17.259	0.002	0.002	0.000	0.000	0.000	0.000
104	A	185	GLY	0	-0.027	-0.012	20.377	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	186	VAL	0	0.003	-0.012	14.250	0.030	0.030	0.000	0.000	0.000	0.000
106	A	187	ALA	0	0.000	0.000	17.200	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	188	VAL	0	-0.044	-0.021	14.295	0.069	0.069	0.000	0.000	0.000	0.000
108	A	189	ILE	0	0.029	-0.019	14.759	-0.065	-0.065	0.000	0.000	0.000	0.000
109	A	190	GLY	0	0.018	0.012	16.516	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	191	ASP	-1	-0.910	-0.915	19.111	0.127	0.127	0.000	0.000	0.000	0.000
111	A	192	PHE	0	-0.005	-0.006	15.977	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	193	GLY	0	-0.012	-0.006	21.193	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	194	LYS	1	0.911	0.948	24.259	-0.064	-0.064	0.000	0.000	0.000	0.000
114	A	195	LYS	1	0.934	0.957	20.321	-0.096	-0.096	0.000	0.000	0.000	0.000
115	A	196	GLU	-1	-0.786	-0.886	17.840	0.130	0.130	0.000	0.000	0.000	0.000
116	A	197	PRO	0	-0.027	-0.004	13.894	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	198	SER	0	-0.028	-0.063	11.161	0.007	0.007	0.000	0.000	0.000	0.000
118	A	199	GLN	0	0.012	-0.005	9.475	0.029	0.029	0.000	0.000	0.000	0.000
119	A	200	ALA	0	0.029	0.015	6.937	0.078	0.078	0.000	0.000	0.000	0.000
120	A	201	LEU	0	0.013	0.015	6.847	0.400	0.400	0.000	0.000	0.000	0.000
121	A	202	GLN	0	0.005	-0.007	9.457	0.216	0.216	0.000	0.000	0.000	0.000
122	A	203	ASP	-1	-0.836	-0.915	5.771	0.399	0.399	0.000	0.000	0.000	0.000
123	A	204	ALA	0	-0.034	0.001	5.801	0.639	0.639	0.000	0.000	0.000	0.000
124	A	205	LEU	0	-0.012	-0.008	6.586	-0.041	-0.041	0.000	0.000	0.000	0.000
125	A	206	SER	0	0.010	-0.014	8.588	-0.073	-0.073	0.000	0.000	0.000	0.000
126	A	207	LYS	1	0.943	0.972	2.661	-18.057	-16.475	1.275	-1.259	-1.598	0.017
127	A	208	LEU	0	-0.010	-0.003	7.429	-0.246	-0.246	0.000	0.000	0.000	0.000
128	A	209	ILE	0	0.000	-0.005	10.182	-0.225	-0.225	0.000	0.000	0.000	0.000
129	A	210	ILE	0	0.028	0.028	9.581	-0.118	-0.118	0.000	0.000	0.000	0.000
130	A	211	CYS	0	-0.049	-0.039	8.286	-0.101	-0.101	0.000	0.000	0.000	0.000
131	A	212	GLY	0	0.039	0.020	11.168	-0.103	-0.103	0.000	0.000	0.000	0.000
132	A	213	GLN	0	-0.046	-0.030	14.384	-0.049	-0.049	0.000	0.000	0.000	0.000
133	A	214	ALA	0	-0.050	-0.011	13.239	-0.063	-0.063	0.000	0.000	0.000	0.000
134	A	215	ALA	0	-0.049	-0.020	15.045	-0.056	-0.056	0.000	0.000	0.000	0.000
135	A	216	GLU	-1	-0.970	-0.984	16.619	0.154	0.154	0.000	0.000	0.000	0.000
136	A	217	GLU	-1	-0.894	-0.959	17.287	0.302	0.302	0.000	0.000	0.000	0.000
137	A	218	LEU	0	-0.073	-0.030	15.475	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	219	SER	0	-0.037	-0.024	19.265	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	220	SER	0	0.037	-0.005	19.584	0.023	0.023	0.000	0.000	0.000	0.000
140	A	221	GLY	0	0.001	0.003	20.200	0.001	0.001	0.000	0.000	0.000	0.000
141	A	222	ALA	0	-0.036	-0.001	19.146	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	223	ARG	1	0.955	0.978	20.100	-0.167	-0.167	0.000	0.000	0.000	0.000
143	A	224	LEU	0	0.033	0.027	16.435	0.005	0.005	0.000	0.000	0.000	0.000
144	A	225	ARG	1	0.828	0.903	20.170	-0.227	-0.227	0.000	0.000	0.000	0.000
145	A	226	THR	0	0.046	0.009	21.294	0.010	0.010	0.000	0.000	0.000	0.000
146	A	227	THR	0	0.023	0.004	23.852	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	228	PRO	0	0.058	0.032	25.117	0.012	0.012	0.000	0.000	0.000	0.000
148	A	229	ALA	0	-0.042	-0.016	26.311	0.001	0.001	0.000	0.000	0.000	0.000
149	A	230	MET	0	-0.104	-0.020	23.726	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	231	SER	0	0.013	-0.017	20.224	0.011	0.011	0.000	0.000	0.000	0.000
151	A	232	GLY	0	0.047	0.033	21.396	0.006	0.006	0.000	0.000	0.000	0.000
152	A	233	GLN	0	-0.066	-0.056	23.400	0.007	0.007	0.000	0.000	0.000	0.000
153	A	234	ALA	0	0.014	0.028	21.468	0.001	0.001	0.000	0.000	0.000	0.000
154	A	235	PHE	0	0.030	0.009	14.861	0.008	0.008	0.000	0.000	0.000	0.000
155	A	236	TYR	0	-0.030	-0.015	20.318	0.014	0.014	0.000	0.000	0.000	0.000
156	A	237	ASP	-1	-0.829	-0.933	23.049	0.112	0.112	0.000	0.000	0.000	0.000
157	A	238	MET	0	-0.045	-0.026	15.485	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	239	LEU	0	-0.050	-0.023	16.968	0.008	0.008	0.000	0.000	0.000	0.000
159	A	240	ASP	-1	-0.942	-0.968	20.464	0.124	0.124	0.000	0.000	0.000	0.000
160	A	241	ARG	1	0.851	0.935	21.036	-0.125	-0.125	0.000	0.000	0.000	0.000
161	A	242	CYS	0	-0.115	-0.051	15.890	-0.047	-0.047	0.000	0.000	0.000	0.000
162	A	243	ASP	-1	-0.921	-0.931	20.355	0.149	0.149	0.000	0.000	0.000	0.000
163	A	244	GLY	0	-0.048	-0.023	18.809	0.017	0.017	0.000	0.000	0.000	0.000
164	A	245	LEU	0	-0.023	-0.037	12.378	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	247	LEU	0	-0.007	0.006	12.435	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:74:LEU)