FMO DATABASE

FMODB ID: V5GG1

Calculation Name: 3EP0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EP0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H4Q4

Base Structure: X-ray

Registration Date: 2023-09-19

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	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1005685.979705
FMO2-HF: Nuclear repulsion	958167.737967
FMO2-HF: Total energy	-47518.241739
FMO2-MP2: Total energy	-47656.046391

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:17:VAL)

Summations of interaction energy for fragment #1(A:17:VAL)

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.
-8.936	-2.405	7.684	-4.668	-9.547	-0.025

Interaction energy analysis for fragmet #1(A:17:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / 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

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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	19	LYS	1	0.851	0.921	2.102	-2.504	0.348	3.620	-2.143	-4.329	0.001
4	A	20	LEU	0	-0.013	0.000	4.854	0.364	0.435	-0.001	-0.008	-0.062	0.000
5	A	21	SER	0	0.039	0.014	8.295	0.008	0.008	0.000	0.000	0.000	0.000
6	A	22	SER	0	0.031	0.013	11.050	0.051	0.051	0.000	0.000	0.000	0.000
7	A	23	LEU	0	-0.011	0.015	13.569	0.045	0.045	0.000	0.000	0.000	0.000
8	A	24	VAL	0	-0.016	-0.015	15.260	0.035	0.035	0.000	0.000	0.000	0.000
9	A	25	LEU	0	0.006	0.010	14.914	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	26	PRO	0	-0.010	0.001	11.750	0.030	0.030	0.000	0.000	0.000	0.000
11	A	27	ALA	0	0.035	0.014	14.046	0.016	0.016	0.000	0.000	0.000	0.000
12	A	28	GLU	-1	-0.868	-0.933	10.187	0.024	0.024	0.000	0.000	0.000	0.000
13	A	29	VAL	0	-0.020	-0.008	12.800	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	30	ILE	0	-0.012	0.001	15.521	0.016	0.016	0.000	0.000	0.000	0.000
15	A	31	ILE	0	0.006	0.005	18.913	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	32	ALA	0	-0.028	-0.007	21.520	0.016	0.016	0.000	0.000	0.000	0.000
17	A	33	GLN	0	-0.015	-0.021	24.119	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	34	SER	0	-0.032	-0.035	23.086	0.003	0.003	0.000	0.000	0.000	0.000
19	A	35	SER	0	-0.084	-0.066	22.832	0.010	0.010	0.000	0.000	0.000	0.000
20	A	36	ILE	0	0.013	-0.005	22.101	0.006	0.006	0.000	0.000	0.000	0.000
21	A	37	PRO	0	-0.058	-0.048	26.133	0.001	0.001	0.000	0.000	0.000	0.000
22	A	38	GLY	0	-0.005	0.016	28.502	0.005	0.005	0.000	0.000	0.000	0.000
23	A	39	GLU	-1	-0.904	-0.961	24.734	-0.109	-0.109	0.000	0.000	0.000	0.000
24	A	40	GLY	0	0.012	0.001	25.855	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	41	LEU	0	-0.054	-0.012	24.478	0.006	0.006	0.000	0.000	0.000	0.000
26	A	42	GLY	0	0.076	0.039	21.271	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	43	ILE	0	-0.041	-0.025	15.130	0.011	0.011	0.000	0.000	0.000	0.000
28	A	44	PHE	0	0.007	0.009	17.596	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	45	SER	0	0.004	-0.019	14.005	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	46	LYS	1	0.729	0.847	15.366	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	47	THR	0	-0.002	-0.017	12.352	0.028	0.028	0.000	0.000	0.000	0.000
32	A	48	TRP	0	0.024	0.017	11.450	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	49	ILE	0	0.003	0.015	7.672	0.080	0.080	0.000	0.000	0.000	0.000
34	A	50	LYS	1	0.855	0.917	4.699	-0.573	-0.497	-0.001	-0.003	-0.072	0.000
35	A	51	ALA	0	0.095	0.059	5.897	-0.385	-0.385	0.000	0.000	0.000	0.000
36	A	52	GLY	0	0.022	0.019	4.048	-0.087	0.258	0.001	-0.078	-0.268	0.000
37	A	53	THR	0	-0.065	-0.044	2.491	-2.769	-1.919	2.504	-1.253	-2.101	-0.012
38	A	54	GLU	-1	-0.787	-0.870	2.582	-4.446	-2.613	1.231	-0.949	-2.114	-0.016
39	A	55	MET	0	-0.012	-0.002	4.807	0.129	0.136	-0.001	-0.004	-0.003	0.000
40	A	56	GLY	0	0.035	0.024	8.211	0.049	0.049	0.000	0.000	0.000	0.000
41	A	57	PRO	0	-0.005	-0.001	10.443	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	58	PHE	0	0.038	0.008	12.300	0.044	0.044	0.000	0.000	0.000	0.000
43	A	59	THR	0	-0.063	-0.037	14.703	0.016	0.016	0.000	0.000	0.000	0.000
44	A	60	GLY	0	0.023	0.001	17.931	0.010	0.010	0.000	0.000	0.000	0.000
45	A	61	ARG	1	0.748	0.858	21.567	0.130	0.130	0.000	0.000	0.000	0.000
46	A	62	VAL	0	0.018	0.007	22.608	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	63	ILE	0	-0.046	-0.021	24.804	0.014	0.014	0.000	0.000	0.000	0.000
48	A	64	ALA	0	0.010	0.008	26.555	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	65	PRO	0	-0.002	0.009	27.163	0.006	0.006	0.000	0.000	0.000	0.000
50	A	76	LEU	0	0.001	0.011	18.662	0.005	0.005	0.000	0.000	0.000	0.000
51	A	77	MET	0	-0.045	-0.022	21.912	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	78	TRP	0	0.033	0.017	17.308	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	79	GLU	-1	-0.819	-0.890	20.039	-0.185	-0.185	0.000	0.000	0.000	0.000
54	A	80	VAL	0	-0.034	-0.009	17.642	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	81	PHE	0	-0.013	-0.015	17.795	0.026	0.026	0.000	0.000	0.000	0.000
56	A	82	ASN	0	-0.024	-0.012	20.019	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	83	GLU	-1	-0.940	-0.975	20.527	-0.171	-0.171	0.000	0.000	0.000	0.000
58	A	84	ASP	-1	-0.843	-0.892	21.594	-0.146	-0.146	0.000	0.000	0.000	0.000
59	A	85	GLY	0	0.028	0.019	21.633	0.006	0.006	0.000	0.000	0.000	0.000
60	A	86	THR	0	-0.077	-0.059	22.703	0.000	0.000	0.000	0.000	0.000	0.000
61	A	87	VAL	0	0.001	-0.001	23.143	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	88	ARG	1	0.846	0.919	22.011	0.186	0.186	0.000	0.000	0.000	0.000
63	A	89	TYR	0	-0.034	-0.040	19.709	0.017	0.017	0.000	0.000	0.000	0.000
64	A	90	PHE	0	0.034	0.021	22.561	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	91	ILE	0	-0.056	-0.028	17.992	0.006	0.006	0.000	0.000	0.000	0.000
66	A	92	ASP	-1	-0.711	-0.836	21.221	-0.150	-0.150	0.000	0.000	0.000	0.000
67	A	93	ALA	0	0.010	0.009	21.118	0.003	0.003	0.000	0.000	0.000	0.000
68	A	94	SER	0	0.079	0.011	23.213	0.014	0.014	0.000	0.000	0.000	0.000
69	A	95	GLN	0	-0.092	-0.037	26.132	0.000	0.000	0.000	0.000	0.000	0.000
70	A	96	GLU	-1	-0.815	-0.897	25.014	-0.107	-0.107	0.000	0.000	0.000	0.000
71	A	97	ASP	-1	-0.782	-0.911	22.789	-0.167	-0.167	0.000	0.000	0.000	0.000
72	A	98	HIS	0	-0.093	-0.029	22.621	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	99	ARG	1	0.740	0.867	20.021	0.147	0.147	0.000	0.000	0.000	0.000
74	A	100	SER	0	0.005	-0.028	16.119	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	101	TRP	0	0.032	-0.004	11.286	0.017	0.017	0.000	0.000	0.000	0.000
76	A	102	MET	0	-0.042	-0.011	11.866	0.002	0.002	0.000	0.000	0.000	0.000
77	A	103	THR	0	-0.020	-0.012	15.986	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	104	TYR	0	0.005	-0.009	19.200	0.023	0.023	0.000	0.000	0.000	0.000
79	A	105	ILE	0	-0.057	-0.008	13.206	0.012	0.012	0.000	0.000	0.000	0.000
80	A	106	LYS	1	0.835	0.941	17.508	0.150	0.150	0.000	0.000	0.000	0.000
81	A	107	CYS	0	0.026	0.008	18.416	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	108	ALA	0	-0.006	0.008	18.101	0.018	0.018	0.000	0.000	0.000	0.000
83	A	109	ARG	1	0.796	0.858	20.159	0.091	0.091	0.000	0.000	0.000	0.000
84	A	110	ASN	0	-0.076	-0.050	22.134	0.008	0.008	0.000	0.000	0.000	0.000
85	A	111	GLU	-1	-0.833	-0.919	18.400	-0.150	-0.150	0.000	0.000	0.000	0.000
86	A	112	GLN	0	-0.073	-0.044	18.719	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	113	GLU	-1	-0.790	-0.839	19.800	-0.092	-0.092	0.000	0.000	0.000	0.000
88	A	114	GLN	0	-0.060	-0.034	14.532	0.019	0.019	0.000	0.000	0.000	0.000
89	A	115	ASN	0	0.006	-0.003	12.803	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	116	LEU	0	-0.046	-0.020	9.304	-0.085	-0.085	0.000	0.000	0.000	0.000
91	A	117	GLU	-1	-0.838	-0.925	10.095	-0.418	-0.418	0.000	0.000	0.000	0.000
92	A	118	VAL	0	-0.014	-0.006	10.477	-0.112	-0.112	0.000	0.000	0.000	0.000
93	A	119	VAL	0	-0.025	-0.006	7.462	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	120	GLN	0	0.019	-0.001	10.970	0.012	0.012	0.000	0.000	0.000	0.000
95	A	121	ILE	0	-0.017	-0.005	7.217	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	122	GLY	0	0.007	0.000	11.680	0.037	0.037	0.000	0.000	0.000	0.000
97	A	123	THR	0	-0.026	-0.011	15.053	0.012	0.012	0.000	0.000	0.000	0.000
98	A	124	SER	0	-0.001	0.011	13.398	0.027	0.027	0.000	0.000	0.000	0.000
99	A	125	ILE	0	0.033	0.019	13.061	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	126	PHE	0	-0.018	-0.010	7.609	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	127	TYR	0	0.040	0.038	9.764	0.058	0.058	0.000	0.000	0.000	0.000
102	A	128	LYS	1	0.813	0.875	2.712	2.236	2.733	0.331	-0.230	-0.598	0.002
103	A	129	ALA	0	0.011	0.005	6.150	0.176	0.176	0.000	0.000	0.000	0.000
104	A	130	ILE	0	0.006	0.022	7.062	-0.134	-0.134	0.000	0.000	0.000	0.000
105	A	131	GLU	-1	-0.880	-0.954	9.753	-0.171	-0.171	0.000	0.000	0.000	0.000
106	A	132	MET	0	-0.108	-0.060	9.097	0.026	0.026	0.000	0.000	0.000	0.000
107	A	133	ILE	0	0.069	0.040	10.253	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	134	PRO	0	0.018	0.000	12.569	0.047	0.047	0.000	0.000	0.000	0.000
109	A	135	PRO	0	-0.007	0.014	15.462	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	136	ASP	-1	-0.818	-0.881	17.128	0.021	0.021	0.000	0.000	0.000	0.000
111	A	137	GLN	0	-0.041	-0.022	16.481	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	138	GLU	-1	-0.726	-0.806	17.063	-0.116	-0.116	0.000	0.000	0.000	0.000
113	A	139	LEU	0	-0.038	-0.022	11.816	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	140	LEU	0	-0.013	-0.003	15.151	0.002	0.002	0.000	0.000	0.000	0.000
115	A	141	VAL	0	-0.001	-0.005	13.372	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	142	TRP	0	0.045	0.023	15.318	0.038	0.038	0.000	0.000	0.000	0.000
117	A	143	TYR	0	-0.038	-0.051	15.180	-0.048	-0.048	0.000	0.000	0.000	0.000
118	A	144	GLY	0	0.089	0.052	13.599	0.004	0.004	0.000	0.000	0.000	0.000
119	A	145	ASN	0	-0.141	-0.062	12.089	0.057	0.057	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:VAL)