FMO DATABASE

FMODB ID: LJVV9

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1661601.555436
FMO2-HF: Nuclear repulsion	1595830.34801
FMO2-HF: Total energy	-65771.207426
FMO2-MP2: Total energy	-65957.453098

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.
-37.79	-42.723	25.149	-11.032	-9.184	-0.012

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 : 0.030 / q_NPA : 0.007

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	-0.861	-0.913	1.811	-15.719	-15.767	11.968	-6.540	-5.380	-0.063
4	A	77	SER	0	-0.019	-0.013	4.086	2.542	2.673	-0.001	-0.019	-0.111	0.000
5	A	78	ILE	0	-0.025	-0.008	6.891	0.173	0.173	0.000	0.000	0.000	0.000
6	A	79	VAL	0	0.027	0.016	9.120	-0.252	-0.252	0.000	0.000	0.000	0.000
7	A	80	PRO	0	0.016	0.008	11.302	0.026	0.026	0.000	0.000	0.000	0.000
8	A	81	ARG	1	0.795	0.816	14.677	-0.292	-0.292	0.000	0.000	0.000	0.000
9	A	82	GLN	0	-0.043	-0.021	18.102	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	83	GLN	0	-0.063	-0.034	11.889	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	84	TRP	0	-0.012	0.001	15.668	-0.054	-0.054	0.000	0.000	0.000	0.000
12	A	85	ALA	0	-0.018	-0.019	18.222	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	86	ALA	0	-0.022	0.002	20.428	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	87	ILE	0	-0.035	-0.013	22.323	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	88	GLU	-1	-0.918	-0.950	24.916	0.121	0.121	0.000	0.000	0.000	0.000
16	A	89	PRO	0	-0.022	-0.025	24.939	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	90	ARG	1	0.819	0.917	27.566	-0.112	-0.112	0.000	0.000	0.000	0.000
18	A	91	ARG	1	0.853	0.913	30.132	-0.118	-0.118	0.000	0.000	0.000	0.000
19	A	92	GLN	0	0.058	0.033	24.330	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	93	ILE	0	-0.010	0.002	28.592	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	94	LYS	1	0.954	0.966	26.531	-0.167	-0.167	0.000	0.000	0.000	0.000
22	A	95	MET	0	-0.058	-0.006	23.430	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	96	ASN	0	-0.040	-0.019	26.857	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	97	GLY	0	0.005	-0.003	27.260	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	98	ARG	1	0.811	0.891	22.347	-0.240	-0.240	0.000	0.000	0.000	0.000
26	A	99	ALA	0	0.014	0.017	21.147	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	100	ASP	-1	-0.949	-0.982	21.967	0.258	0.258	0.000	0.000	0.000	0.000
28	A	101	GLU	-1	-0.774	-0.845	22.075	0.209	0.209	0.000	0.000	0.000	0.000
29	A	102	ILE	0	0.014	0.003	16.505	0.014	0.014	0.000	0.000	0.000	0.000
30	A	103	PHE	0	-0.018	-0.010	19.981	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	104	LEU	0	0.015	0.012	15.493	0.021	0.021	0.000	0.000	0.000	0.000
32	A	105	TRP	0	0.004	-0.012	19.196	-0.051	-0.051	0.000	0.000	0.000	0.000
33	A	106	GLN	0	-0.003	0.008	19.230	0.025	0.025	0.000	0.000	0.000	0.000
34	A	107	THR	0	-0.016	-0.035	18.898	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	108	GLY	0	0.039	0.042	21.371	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	109	PRO	0	-0.034	-0.013	22.738	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	110	ASP	-1	-0.913	-0.955	24.727	0.075	0.075	0.000	0.000	0.000	0.000
38	A	111	THR	0	0.053	0.030	19.909	0.006	0.006	0.000	0.000	0.000	0.000
39	A	112	CYS	0	-0.016	-0.011	23.381	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	113	SER	0	-0.045	-0.030	24.635	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	114	LEU	0	-0.069	-0.031	25.354	0.008	0.008	0.000	0.000	0.000	0.000
42	A	115	MET	0	-0.004	-0.010	24.308	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	116	GLY	0	-0.020	0.008	26.223	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	124	GLY	0	0.006	-0.010	19.037	0.007	0.007	0.000	0.000	0.000	0.000
45	A	125	CYS	0	-0.065	-0.032	15.284	0.027	0.027	0.000	0.000	0.000	0.000
46	A	126	LEU	0	-0.012	-0.002	17.165	0.015	0.015	0.000	0.000	0.000	0.000
47	A	127	GLN	0	-0.081	-0.044	12.824	0.069	0.069	0.000	0.000	0.000	0.000
48	A	128	ASP	-1	-0.894	-0.934	12.188	-0.443	-0.443	0.000	0.000	0.000	0.000
49	A	129	SER	0	-0.029	-0.032	13.615	0.041	0.041	0.000	0.000	0.000	0.000
50	A	130	SER	0	-0.010	-0.027	14.099	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	132	THR	0	0.018	-0.002	13.561	0.007	0.007	0.000	0.000	0.000	0.000
52	A	133	GLU	-1	-0.795	-0.862	14.177	0.067	0.067	0.000	0.000	0.000	0.000
53	A	134	GLN	0	-0.013	-0.011	16.794	0.018	0.018	0.000	0.000	0.000	0.000
54	A	135	ILE	0	0.000	0.006	18.745	0.007	0.007	0.000	0.000	0.000	0.000
55	A	136	VAL	0	0.007	0.004	15.682	0.011	0.011	0.000	0.000	0.000	0.000
56	A	137	LYS	1	0.813	0.906	19.139	-0.103	-0.103	0.000	0.000	0.000	0.000
57	A	138	ALA	0	0.002	-0.004	21.946	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	139	LEU	0	0.007	0.001	19.915	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	140	GLN	0	0.014	0.007	22.933	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	141	ASP	-1	-0.817	-0.904	24.576	0.086	0.086	0.000	0.000	0.000	0.000
61	A	142	ALA	0	-0.056	-0.004	26.882	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	143	ASP	-1	-0.704	-0.850	24.884	0.169	0.169	0.000	0.000	0.000	0.000
63	A	144	PHE	0	-0.056	-0.031	27.602	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	145	LYS	1	0.823	0.891	30.294	-0.087	-0.087	0.000	0.000	0.000	0.000
65	A	146	GLU	-1	-0.883	-0.919	29.819	0.116	0.116	0.000	0.000	0.000	0.000
66	A	147	GLY	0	-0.031	-0.006	32.742	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	148	ASN	0	-0.060	-0.035	28.612	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	149	ASP	-1	-0.805	-0.895	29.248	0.125	0.125	0.000	0.000	0.000	0.000
69	A	150	ASP	-1	-0.731	-0.850	23.692	0.205	0.205	0.000	0.000	0.000	0.000
70	A	151	ILE	0	0.008	0.032	19.991	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	152	LYS	1	0.793	0.882	23.511	-0.132	-0.132	0.000	0.000	0.000	0.000
72	A	153	TYR	0	-0.011	0.003	19.113	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	154	ASN	0	-0.014	0.000	18.198	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	155	PHE	0	0.029	0.011	13.382	0.039	0.039	0.000	0.000	0.000	0.000
75	A	156	LEU	0	-0.003	0.003	14.062	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	157	ILE	0	0.001	0.008	8.911	0.137	0.137	0.000	0.000	0.000	0.000
77	A	158	ASP	-1	-0.719	-0.843	10.169	0.038	0.038	0.000	0.000	0.000	0.000
78	A	159	GLN	0	-0.028	-0.033	10.420	0.078	0.078	0.000	0.000	0.000	0.000
79	A	160	ASP	-1	-0.811	-0.869	9.002	-0.368	-0.368	0.000	0.000	0.000	0.000
80	A	161	GLY	0	-0.020	-0.002	5.849	-0.374	-0.374	0.000	0.000	0.000	0.000
81	A	162	VAL	0	-0.006	0.005	5.684	0.978	0.978	0.000	0.000	0.000	0.000
82	A	163	ILE	0	-0.018	-0.008	6.308	-0.034	-0.034	0.000	0.000	0.000	0.000
83	A	164	TYR	0	-0.020	-0.046	9.184	-0.093	-0.093	0.000	0.000	0.000	0.000
84	A	165	GLU	-1	-0.871	-0.933	12.477	0.433	0.433	0.000	0.000	0.000	0.000
85	A	166	GLY	0	0.030	0.021	14.936	-0.077	-0.077	0.000	0.000	0.000	0.000
86	A	167	ARG	1	0.725	0.822	18.366	-0.243	-0.243	0.000	0.000	0.000	0.000
87	A	168	GLY	0	0.020	0.029	17.069	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	169	TRP	0	0.009	0.006	12.884	-0.046	-0.046	0.000	0.000	0.000	0.000
89	A	170	GLY	0	0.063	0.039	18.915	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	171	VAL	0	-0.068	-0.029	22.284	-0.044	-0.044	0.000	0.000	0.000	0.000
91	A	172	VAL	0	-0.018	0.009	23.218	0.021	0.021	0.000	0.000	0.000	0.000
92	A	173	GLY	0	0.031	0.019	24.255	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	174	GLN	0	-0.084	-0.053	24.889	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	175	HIS	0	0.035	0.048	22.992	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	176	THR	0	-0.037	-0.037	24.876	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	177	LYS	1	0.912	0.956	27.587	-0.141	-0.141	0.000	0.000	0.000	0.000
97	A	178	GLY	0	0.025	0.021	31.009	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	179	ARG	1	0.831	0.888	28.245	-0.191	-0.191	0.000	0.000	0.000	0.000
99	A	180	ASP	-1	-0.754	-0.857	26.312	0.205	0.205	0.000	0.000	0.000	0.000
100	A	181	SER	0	-0.035	-0.035	26.352	0.012	0.012	0.000	0.000	0.000	0.000
101	A	182	HIS	0	0.024	0.012	26.233	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	183	SER	0	-0.003	-0.019	23.188	0.014	0.014	0.000	0.000	0.000	0.000
103	A	184	ILE	0	0.003	0.004	16.850	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	185	GLY	0	-0.022	-0.003	19.656	0.004	0.004	0.000	0.000	0.000	0.000
105	A	186	VAL	0	-0.005	-0.026	13.795	0.036	0.036	0.000	0.000	0.000	0.000
106	A	187	ALA	0	0.015	0.013	16.969	-0.037	-0.037	0.000	0.000	0.000	0.000
107	A	188	VAL	0	-0.023	-0.012	13.886	0.054	0.054	0.000	0.000	0.000	0.000
108	A	189	ILE	0	0.015	-0.016	14.428	-0.060	-0.060	0.000	0.000	0.000	0.000
109	A	190	GLY	0	0.024	0.005	16.212	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	191	ASP	-1	-0.864	-0.902	18.824	0.080	0.080	0.000	0.000	0.000	0.000
111	A	192	PHE	0	0.027	-0.001	15.630	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	193	GLY	0	-0.006	0.006	20.722	0.006	0.006	0.000	0.000	0.000	0.000
113	A	194	LYS	1	0.906	0.949	24.172	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	195	LYS	1	0.827	0.916	19.814	-0.056	-0.056	0.000	0.000	0.000	0.000
115	A	196	GLU	-1	-0.748	-0.848	18.026	0.102	0.102	0.000	0.000	0.000	0.000
116	A	197	PRO	0	-0.015	0.001	13.563	-0.032	-0.032	0.000	0.000	0.000	0.000
117	A	198	SER	0	-0.014	-0.036	11.015	0.018	0.018	0.000	0.000	0.000	0.000
118	A	199	GLN	0	-0.026	-0.030	9.133	0.052	0.052	0.000	0.000	0.000	0.000
119	A	200	ALA	0	0.057	0.037	6.508	0.135	0.135	0.000	0.000	0.000	0.000
120	A	201	LEU	0	0.007	0.011	6.662	0.456	0.456	0.000	0.000	0.000	0.000
121	A	202	GLN	0	-0.024	-0.025	9.348	0.266	0.266	0.000	0.000	0.000	0.000
122	A	203	ASP	-1	-0.838	-0.917	5.597	0.148	0.148	0.000	0.000	0.000	0.000
123	A	204	ALA	0	-0.022	0.001	5.567	0.787	0.787	0.000	0.000	0.000	0.000
124	A	205	LEU	0	0.004	-0.006	6.365	0.101	0.101	0.000	0.000	0.000	0.000
125	A	206	SER	0	0.008	0.000	8.484	-0.056	-0.056	0.000	0.000	0.000	0.000
126	A	207	LYS	1	0.819	0.899	1.932	-25.609	-30.625	13.182	-4.473	-3.693	0.051
127	A	208	LEU	0	0.011	0.009	7.119	-0.278	-0.278	0.000	0.000	0.000	0.000
128	A	209	ILE	0	0.009	-0.001	10.004	-0.247	-0.247	0.000	0.000	0.000	0.000
129	A	210	ILE	0	0.021	0.011	9.514	-0.139	-0.139	0.000	0.000	0.000	0.000
130	A	211	CYS	0	-0.053	-0.035	8.167	-0.097	-0.097	0.000	0.000	0.000	0.000
131	A	212	GLY	0	0.043	0.014	11.047	-0.150	-0.150	0.000	0.000	0.000	0.000
132	A	213	GLN	0	-0.091	-0.058	14.324	-0.065	-0.065	0.000	0.000	0.000	0.000
133	A	214	ALA	0	-0.039	-0.015	13.044	-0.078	-0.078	0.000	0.000	0.000	0.000
134	A	215	ALA	0	-0.049	-0.020	14.960	-0.067	-0.067	0.000	0.000	0.000	0.000
135	A	216	GLU	-1	-0.837	-0.893	16.556	0.196	0.196	0.000	0.000	0.000	0.000
136	A	217	GLU	-1	-0.865	-0.938	17.423	0.349	0.349	0.000	0.000	0.000	0.000
137	A	218	LEU	0	-0.069	-0.029	15.475	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	219	SER	0	0.005	-0.005	19.270	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	220	SER	0	0.035	0.003	19.571	0.031	0.031	0.000	0.000	0.000	0.000
140	A	221	GLY	0	-0.007	-0.002	20.282	0.001	0.001	0.000	0.000	0.000	0.000
141	A	222	ALA	0	-0.049	-0.006	19.108	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	223	ARG	1	0.921	0.966	19.665	-0.188	-0.188	0.000	0.000	0.000	0.000
143	A	224	LEU	0	0.026	0.020	16.177	0.000	0.000	0.000	0.000	0.000	0.000
144	A	225	ARG	1	0.820	0.891	19.858	-0.255	-0.255	0.000	0.000	0.000	0.000
145	A	226	THR	0	0.058	-0.002	21.249	0.019	0.019	0.000	0.000	0.000	0.000
146	A	227	THR	0	0.024	-0.003	23.407	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	228	PRO	0	0.045	0.028	25.033	0.009	0.009	0.000	0.000	0.000	0.000
148	A	229	ALA	0	-0.053	-0.018	26.518	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	230	MET	0	-0.076	-0.006	23.773	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	231	SER	0	0.040	0.030	20.175	0.014	0.014	0.000	0.000	0.000	0.000
151	A	232	GLY	0	0.013	0.017	21.426	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	233	GLN	0	-0.073	-0.074	23.581	0.011	0.011	0.000	0.000	0.000	0.000
153	A	234	ALA	0	0.038	0.031	21.930	0.009	0.009	0.000	0.000	0.000	0.000
154	A	235	PHE	0	0.056	0.011	14.660	0.006	0.006	0.000	0.000	0.000	0.000
155	A	236	TYR	0	-0.089	-0.059	20.118	0.022	0.022	0.000	0.000	0.000	0.000
156	A	237	ASP	-1	-0.815	-0.922	22.889	0.103	0.103	0.000	0.000	0.000	0.000
157	A	238	MET	0	-0.061	-0.017	15.486	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	239	LEU	0	-0.011	-0.008	16.874	0.012	0.012	0.000	0.000	0.000	0.000
159	A	240	ASP	-1	-0.883	-0.917	20.454	0.128	0.128	0.000	0.000	0.000	0.000
160	A	241	ARG	1	0.792	0.857	20.246	-0.101	-0.101	0.000	0.000	0.000	0.000
161	A	242	CYS	0	-0.100	-0.048	15.883	-0.036	-0.036	0.000	0.000	0.000	0.000
162	A	243	ASP	-1	-0.917	-0.945	20.525	0.199	0.199	0.000	0.000	0.000	0.000
163	A	244	GLY	0	-0.014	0.000	18.787	0.022	0.022	0.000	0.000	0.000	0.000
164	A	245	LEU	0	-0.036	-0.023	12.001	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	247	LEU	0	-0.015	0.000	12.282	0.008	0.008	0.000	0.000	0.000	0.000

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