FMO DATABASE

FMODB ID: 3QMML

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	OptHSide
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	-1660446.083339
FMO2-HF: Nuclear repulsion	1594675.428481
FMO2-HF: Total energy	-65770.654857
FMO2-MP2: Total energy	-65956.951522

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.
-34.659	-29.285	9.123	-7.183	-7.314	0.022

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 : -0.002 / q_NPA : 0.000

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	-0.893	-0.928	2.485	-11.200	-4.398	0.880	-3.645	-4.037	-0.027
4	A	77	SER	0	-0.037	-0.018	4.594	1.558	1.618	-0.001	-0.008	-0.050	0.000
5	A	78	ILE	0	-0.029	-0.014	7.572	0.123	0.123	0.000	0.000	0.000	0.000
6	A	79	VAL	0	0.015	0.001	9.440	-0.239	-0.239	0.000	0.000	0.000	0.000
7	A	80	PRO	0	0.027	0.019	11.746	0.002	0.002	0.000	0.000	0.000	0.000
8	A	81	ARG	1	0.820	0.847	15.182	-0.296	-0.296	0.000	0.000	0.000	0.000
9	A	82	GLN	0	-0.043	-0.026	18.445	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	83	GLN	0	-0.062	-0.029	12.074	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	84	TRP	0	-0.007	0.003	15.936	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	85	ALA	0	-0.048	-0.027	18.482	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	86	ALA	0	-0.019	0.007	20.833	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	87	ILE	0	-0.044	-0.023	22.712	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	88	GLU	-1	-0.928	-0.962	25.699	0.129	0.129	0.000	0.000	0.000	0.000
16	A	89	PRO	0	-0.002	-0.013	25.348	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	90	ARG	1	0.809	0.916	27.973	-0.125	-0.125	0.000	0.000	0.000	0.000
18	A	91	ARG	1	0.856	0.909	30.689	-0.123	-0.123	0.000	0.000	0.000	0.000
19	A	92	GLN	0	0.063	0.036	25.216	0.002	0.002	0.000	0.000	0.000	0.000
20	A	93	ILE	0	-0.020	-0.004	28.732	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	94	LYS	1	0.953	0.967	27.009	-0.160	-0.160	0.000	0.000	0.000	0.000
22	A	95	MET	0	-0.019	0.011	23.837	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	96	ASN	0	-0.053	-0.022	27.053	0.000	0.000	0.000	0.000	0.000	0.000
24	A	97	GLY	0	0.010	0.005	27.192	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	98	ARG	1	0.835	0.912	22.102	-0.224	-0.224	0.000	0.000	0.000	0.000
26	A	99	ALA	0	0.004	0.023	21.203	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	100	ASP	-1	-0.941	-0.981	21.861	0.244	0.244	0.000	0.000	0.000	0.000
28	A	101	GLU	-1	-0.754	-0.844	22.156	0.203	0.203	0.000	0.000	0.000	0.000
29	A	102	ILE	0	0.029	0.019	16.826	0.008	0.008	0.000	0.000	0.000	0.000
30	A	103	PHE	0	-0.023	-0.012	20.250	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	104	LEU	0	0.025	0.017	15.869	0.025	0.025	0.000	0.000	0.000	0.000
32	A	105	TRP	0	0.009	0.001	19.592	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	106	GLN	0	0.032	0.040	19.433	0.036	0.036	0.000	0.000	0.000	0.000
34	A	107	THR	0	-0.031	-0.048	19.279	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	108	GLY	0	0.034	0.037	21.705	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	109	PRO	0	0.010	-0.005	22.991	0.000	0.000	0.000	0.000	0.000	0.000
37	A	110	ASP	-1	-0.945	-0.971	24.893	0.102	0.102	0.000	0.000	0.000	0.000
38	A	111	THR	0	0.067	0.034	20.272	0.009	0.009	0.000	0.000	0.000	0.000
39	A	112	CYS	0	-0.064	-0.030	23.373	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	113	SER	0	-0.044	-0.023	24.593	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	114	LEU	0	0.005	0.000	26.151	0.009	0.009	0.000	0.000	0.000	0.000
42	A	115	MET	0	-0.037	-0.016	24.537	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	116	GLY	0	-0.015	0.002	26.832	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	124	GLY	0	-0.004	-0.011	18.958	0.004	0.004	0.000	0.000	0.000	0.000
45	A	125	CYS	0	-0.064	-0.020	15.394	0.010	0.010	0.000	0.000	0.000	0.000
46	A	126	LEU	0	0.042	-0.006	17.655	0.005	0.005	0.000	0.000	0.000	0.000
47	A	127	GLN	0	-0.136	-0.070	13.046	0.047	0.047	0.000	0.000	0.000	0.000
48	A	128	ASP	-1	-0.840	-0.900	12.593	-0.256	-0.256	0.000	0.000	0.000	0.000
49	A	129	SER	0	-0.017	-0.027	14.011	0.003	0.003	0.000	0.000	0.000	0.000
50	A	130	SER	0	-0.002	0.004	14.406	0.003	0.003	0.000	0.000	0.000	0.000
51	A	132	THR	0	0.018	-0.008	14.186	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	133	GLU	-1	-0.814	-0.891	14.424	0.168	0.168	0.000	0.000	0.000	0.000
53	A	134	GLN	0	-0.029	-0.027	17.033	0.007	0.007	0.000	0.000	0.000	0.000
54	A	135	ILE	0	-0.003	0.003	18.984	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	136	VAL	0	0.023	0.020	16.072	0.002	0.002	0.000	0.000	0.000	0.000
56	A	137	LYS	1	0.845	0.920	19.494	-0.133	-0.133	0.000	0.000	0.000	0.000
57	A	138	ALA	0	0.007	-0.003	22.278	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	139	LEU	0	-0.009	-0.003	20.228	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	140	GLN	0	0.027	0.005	23.192	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	141	ASP	-1	-0.822	-0.896	24.815	0.106	0.106	0.000	0.000	0.000	0.000
61	A	142	ALA	0	-0.072	-0.034	27.292	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	143	ASP	-1	-0.705	-0.846	25.136	0.189	0.189	0.000	0.000	0.000	0.000
63	A	144	PHE	0	-0.057	-0.018	27.699	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	145	LYS	1	0.827	0.906	30.194	-0.110	-0.110	0.000	0.000	0.000	0.000
65	A	146	GLU	-1	-0.887	-0.916	30.356	0.127	0.127	0.000	0.000	0.000	0.000
66	A	147	GLY	0	-0.049	-0.026	33.438	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	148	ASN	0	-0.049	-0.025	28.969	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	149	ASP	-1	-0.815	-0.908	29.494	0.131	0.131	0.000	0.000	0.000	0.000
69	A	150	ASP	-1	-0.729	-0.842	23.880	0.225	0.225	0.000	0.000	0.000	0.000
70	A	151	ILE	0	0.001	0.023	20.184	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	152	LYS	1	0.805	0.888	23.974	-0.151	-0.151	0.000	0.000	0.000	0.000
72	A	153	TYR	0	-0.016	-0.003	19.309	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	154	ASN	0	-0.028	-0.015	18.539	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	155	PHE	0	0.029	0.012	13.577	0.044	0.044	0.000	0.000	0.000	0.000
75	A	156	LEU	0	-0.003	0.005	14.290	-0.076	-0.076	0.000	0.000	0.000	0.000
76	A	157	ILE	0	0.006	0.016	9.221	0.112	0.112	0.000	0.000	0.000	0.000
77	A	158	ASP	-1	-0.733	-0.848	10.409	0.235	0.235	0.000	0.000	0.000	0.000
78	A	159	GLN	0	-0.020	-0.034	10.558	0.095	0.095	0.000	0.000	0.000	0.000
79	A	160	ASP	-1	-0.836	-0.879	9.262	-0.184	-0.184	0.000	0.000	0.000	0.000
80	A	161	GLY	0	-0.037	-0.008	5.926	-0.236	-0.236	0.000	0.000	0.000	0.000
81	A	162	VAL	0	-0.005	0.008	5.927	1.044	1.044	0.000	0.000	0.000	0.000
82	A	163	ILE	0	-0.026	-0.014	6.924	-0.105	-0.105	0.000	0.000	0.000	0.000
83	A	164	TYR	0	-0.020	-0.045	9.532	-0.085	-0.085	0.000	0.000	0.000	0.000
84	A	165	GLU	-1	-0.877	-0.942	12.820	0.431	0.431	0.000	0.000	0.000	0.000
85	A	166	GLY	0	0.014	0.018	15.210	-0.072	-0.072	0.000	0.000	0.000	0.000
86	A	167	ARG	1	0.732	0.831	18.571	-0.247	-0.247	0.000	0.000	0.000	0.000
87	A	168	GLY	0	0.017	0.022	17.374	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	169	TRP	0	0.017	0.009	13.139	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	170	GLY	0	0.069	0.038	19.029	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	171	VAL	0	-0.055	-0.027	22.408	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	172	VAL	0	-0.010	0.007	23.569	0.020	0.020	0.000	0.000	0.000	0.000
92	A	173	GLY	0	0.051	0.016	24.338	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	174	GLN	0	-0.092	-0.050	25.242	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	175	HIS	0	0.055	0.038	23.790	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	176	THR	0	-0.023	-0.004	25.055	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	177	LYS	1	0.996	0.986	27.697	-0.144	-0.144	0.000	0.000	0.000	0.000
97	A	178	GLY	0	-0.008	-0.004	31.405	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	179	ARG	1	0.790	0.877	28.331	-0.189	-0.189	0.000	0.000	0.000	0.000
99	A	180	ASP	-1	-0.801	-0.887	26.754	0.214	0.214	0.000	0.000	0.000	0.000
100	A	181	SER	0	-0.056	-0.041	26.735	0.012	0.012	0.000	0.000	0.000	0.000
101	A	182	HIS	0	0.041	0.034	26.606	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	183	SER	0	-0.021	-0.021	23.385	0.012	0.012	0.000	0.000	0.000	0.000
103	A	184	ILE	0	0.018	0.005	17.235	0.002	0.002	0.000	0.000	0.000	0.000
104	A	185	GLY	0	-0.011	0.004	20.377	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	186	VAL	0	0.000	-0.015	14.173	0.031	0.031	0.000	0.000	0.000	0.000
106	A	187	ALA	0	0.008	0.006	17.198	-0.042	-0.042	0.000	0.000	0.000	0.000
107	A	188	VAL	0	-0.034	-0.022	14.048	0.068	0.068	0.000	0.000	0.000	0.000
108	A	189	ILE	0	0.021	-0.019	15.001	-0.065	-0.065	0.000	0.000	0.000	0.000
109	A	190	GLY	0	0.040	0.021	16.507	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	191	ASP	-1	-0.858	-0.885	19.102	0.105	0.105	0.000	0.000	0.000	0.000
111	A	192	PHE	0	-0.013	-0.014	16.099	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	193	GLY	0	-0.007	-0.004	21.186	0.001	0.001	0.000	0.000	0.000	0.000
113	A	194	LYS	1	0.909	0.943	24.255	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	195	LYS	1	0.825	0.911	20.250	-0.093	-0.093	0.000	0.000	0.000	0.000
115	A	196	GLU	-1	-0.757	-0.857	18.043	0.121	0.121	0.000	0.000	0.000	0.000
116	A	197	PRO	0	-0.014	0.002	13.829	-0.028	-0.028	0.000	0.000	0.000	0.000
117	A	198	SER	0	-0.017	-0.042	11.052	0.011	0.011	0.000	0.000	0.000	0.000
118	A	199	GLN	0	0.000	-0.024	9.496	0.045	0.045	0.000	0.000	0.000	0.000
119	A	200	ALA	0	0.026	0.016	6.938	0.087	0.087	0.000	0.000	0.000	0.000
120	A	201	LEU	0	0.006	0.009	6.841	0.407	0.407	0.000	0.000	0.000	0.000
121	A	202	GLN	0	-0.006	-0.015	9.450	0.252	0.252	0.000	0.000	0.000	0.000
122	A	203	ASP	-1	-0.825	-0.897	5.758	0.273	0.273	0.000	0.000	0.000	0.000
123	A	204	ALA	0	-0.027	0.003	5.796	0.699	0.699	0.000	0.000	0.000	0.000
124	A	205	LEU	0	-0.004	-0.007	6.579	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	206	SER	0	0.004	-0.012	8.562	-0.067	-0.067	0.000	0.000	0.000	0.000
126	A	207	LYS	1	0.900	0.944	2.060	-26.500	-27.988	8.244	-3.530	-3.227	0.049
127	A	208	LEU	0	0.010	0.010	7.396	-0.261	-0.261	0.000	0.000	0.000	0.000
128	A	209	ILE	0	0.024	0.005	10.140	-0.237	-0.237	0.000	0.000	0.000	0.000
129	A	210	ILE	0	0.018	0.022	9.473	-0.132	-0.132	0.000	0.000	0.000	0.000
130	A	211	CYS	0	-0.055	-0.044	8.319	-0.085	-0.085	0.000	0.000	0.000	0.000
131	A	212	GLY	0	0.043	0.017	11.139	-0.118	-0.118	0.000	0.000	0.000	0.000
132	A	213	GLN	0	-0.091	-0.051	14.349	-0.069	-0.069	0.000	0.000	0.000	0.000
133	A	214	ALA	0	-0.051	-0.012	13.235	-0.070	-0.070	0.000	0.000	0.000	0.000
134	A	215	ALA	0	-0.049	-0.020	14.955	-0.065	-0.065	0.000	0.000	0.000	0.000
135	A	216	GLU	-1	-0.884	-0.928	16.592	0.179	0.179	0.000	0.000	0.000	0.000
136	A	217	GLU	-1	-0.869	-0.946	17.081	0.348	0.348	0.000	0.000	0.000	0.000
137	A	218	LEU	0	-0.060	-0.027	15.449	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	219	SER	0	-0.029	-0.025	19.231	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	220	SER	0	0.057	0.007	19.564	0.028	0.028	0.000	0.000	0.000	0.000
140	A	221	GLY	0	-0.006	0.001	20.180	0.002	0.002	0.000	0.000	0.000	0.000
141	A	222	ALA	0	-0.041	-0.005	19.219	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	223	ARG	1	0.960	0.984	20.071	-0.183	-0.183	0.000	0.000	0.000	0.000
143	A	224	LEU	0	0.022	0.021	16.393	0.005	0.005	0.000	0.000	0.000	0.000
144	A	225	ARG	1	0.819	0.890	20.136	-0.240	-0.240	0.000	0.000	0.000	0.000
145	A	226	THR	0	0.020	-0.011	21.154	0.009	0.009	0.000	0.000	0.000	0.000
146	A	227	THR	0	0.027	0.006	23.845	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	228	PRO	0	0.065	0.035	25.110	0.011	0.011	0.000	0.000	0.000	0.000
148	A	229	ALA	0	-0.057	-0.019	26.304	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	230	MET	0	-0.101	-0.020	24.009	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	231	SER	0	0.029	-0.013	20.205	0.009	0.009	0.000	0.000	0.000	0.000
151	A	232	GLY	0	0.028	0.027	21.388	0.003	0.003	0.000	0.000	0.000	0.000
152	A	233	GLN	0	-0.076	-0.067	23.394	0.009	0.009	0.000	0.000	0.000	0.000
153	A	234	ALA	0	0.021	0.030	21.610	0.003	0.003	0.000	0.000	0.000	0.000
154	A	235	PHE	0	0.035	0.009	14.797	0.008	0.008	0.000	0.000	0.000	0.000
155	A	236	TYR	0	-0.089	-0.064	20.312	0.015	0.015	0.000	0.000	0.000	0.000
156	A	237	ASP	-1	-0.817	-0.926	23.043	0.110	0.110	0.000	0.000	0.000	0.000
157	A	238	MET	0	-0.050	-0.020	15.617	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	239	LEU	0	-0.035	-0.018	16.893	0.010	0.010	0.000	0.000	0.000	0.000
159	A	240	ASP	-1	-0.889	-0.922	20.460	0.130	0.130	0.000	0.000	0.000	0.000
160	A	241	ARG	1	0.827	0.893	20.489	-0.119	-0.119	0.000	0.000	0.000	0.000
161	A	242	CYS	0	-0.131	-0.058	15.875	-0.045	-0.045	0.000	0.000	0.000	0.000
162	A	243	ASP	-1	-0.916	-0.932	20.220	0.169	0.169	0.000	0.000	0.000	0.000
163	A	244	GLY	0	-0.043	-0.015	18.788	0.021	0.021	0.000	0.000	0.000	0.000
164	A	245	LEU	0	-0.020	-0.035	12.093	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	247	LEU	0	-0.005	0.006	12.291	-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)