FMO DATABASE

FMODB ID: N1G8Q

Calculation Name: 4ETR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ETR

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I1U6

Base Structure: X-ray

Registration Date: 2023-06-19

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	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	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-983167.842008
FMO2-HF: Nuclear repulsion	935103.65048
FMO2-HF: Total energy	-48064.191528
FMO2-MP2: Total energy	-48203.484961

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:5:ASN)

Summations of interaction energy for fragment #1(A:5:ASN)

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.
-14.07	-7.224	3.797	-4.603	-6.04	-0.035

Interaction energy analysis for fragmet #1(A:5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / 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	7	ASP	-1	-0.864	-0.943	2.779	-1.238	1.447	0.167	-1.096	-1.756	0.004
4	A	8	ASP	-1	-0.873	-0.935	2.194	-14.433	-11.245	3.624	-3.213	-3.599	-0.040
5	A	9	THR	0	-0.058	-0.038	3.453	0.707	1.504	0.007	-0.287	-0.517	0.001
6	A	10	LEU	0	-0.045	-0.034	6.044	-0.282	-0.282	0.000	0.000	0.000	0.000
7	A	11	ASP	-1	-0.954	-0.962	7.150	-0.237	-0.237	0.000	0.000	0.000	0.000
8	A	12	VAL	0	-0.031	-0.021	8.393	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	13	LEU	0	-0.014	-0.011	9.712	-0.084	-0.084	0.000	0.000	0.000	0.000
10	A	14	ASN	0	0.022	0.005	11.377	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	15	ASP	-1	-0.874	-0.926	13.173	0.178	0.178	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.004	0.006	13.978	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.036	0.006	16.409	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	18	GLN	0	-0.065	-0.041	17.884	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	19	THR	0	-0.022	-0.016	18.707	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	20	SER	0	-0.041	-0.020	20.034	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	21	LYS	1	0.895	0.929	21.431	-0.243	-0.243	0.000	0.000	0.000	0.000
18	A	22	ASP	-1	-0.887	-0.934	23.272	0.117	0.117	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.015	0.009	25.428	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.952	-0.973	26.791	0.155	0.155	0.000	0.000	0.000	0.000
21	A	25	ALA	0	-0.014	-0.008	28.637	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	26	GLY	0	0.023	0.006	29.737	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	27	PHE	0	-0.013	-0.029	27.363	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	28	HIS	0	-0.062	-0.043	32.439	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	29	ALA	0	0.025	0.021	34.492	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	30	CYS	0	-0.033	-0.023	32.464	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	31	ALA	0	-0.004	0.007	36.621	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.919	-0.941	37.930	0.074	0.074	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.952	-0.966	39.993	0.058	0.058	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.045	-0.019	38.828	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	35	ARG	1	0.812	0.863	42.853	-0.047	-0.047	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.795	-0.876	44.036	0.062	0.062	0.000	0.000	0.000	0.000
33	A	37	PRO	0	0.029	0.004	43.494	0.003	0.003	0.000	0.000	0.000	0.000
34	A	38	GLN	0	0.006	-0.001	42.387	0.003	0.003	0.000	0.000	0.000	0.000
35	A	39	LEU	0	0.022	0.000	39.119	0.005	0.005	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.802	0.914	38.634	-0.063	-0.063	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.014	-0.012	38.252	0.005	0.005	0.000	0.000	0.000	0.000
38	A	42	ALA	0	-0.004	0.005	35.826	0.005	0.005	0.000	0.000	0.000	0.000
39	A	43	MET	0	0.003	0.012	34.038	0.010	0.010	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.013	0.017	33.665	0.006	0.006	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.924	-0.969	33.001	0.117	0.117	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.020	-0.014	28.331	0.020	0.020	0.000	0.000	0.000	0.000
43	A	47	SER	0	-0.032	-0.010	28.896	0.012	0.012	0.000	0.000	0.000	0.000
44	A	48	ARG	1	0.951	0.966	29.137	-0.112	-0.112	0.000	0.000	0.000	0.000
45	A	49	ASP	-1	-0.832	-0.908	26.819	0.181	0.181	0.000	0.000	0.000	0.000
46	A	50	CYS	0	-0.090	-0.030	24.581	0.022	0.022	0.000	0.000	0.000	0.000
47	A	51	ALA	0	0.066	0.038	24.077	0.020	0.020	0.000	0.000	0.000	0.000
48	A	52	ALA	0	0.000	-0.003	24.784	0.013	0.013	0.000	0.000	0.000	0.000
49	A	53	ALA	0	-0.014	0.003	20.883	0.023	0.023	0.000	0.000	0.000	0.000
50	A	54	ALA	0	0.060	-0.002	19.980	0.044	0.044	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.903	-0.937	20.354	0.241	0.241	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.892	-0.925	17.949	0.392	0.392	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.026	-0.012	14.774	0.063	0.063	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.823	-0.908	15.820	0.299	0.299	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.873	0.949	17.402	-0.299	-0.299	0.000	0.000	0.000	0.000
56	A	60	ILE	0	0.075	0.040	11.827	0.008	0.008	0.000	0.000	0.000	0.000
57	A	61	VAL	0	0.052	0.034	12.626	0.107	0.107	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.084	-0.032	13.703	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-1.034	-1.015	13.658	0.516	0.516	0.000	0.000	0.000	0.000
60	A	64	LEU	0	-0.018	-0.016	8.083	0.024	0.024	0.000	0.000	0.000	0.000
61	A	65	GLY	0	-0.008	0.002	10.463	0.066	0.066	0.000	0.000	0.000	0.000
62	A	66	GLY	0	-0.011	0.005	12.601	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	67	LYS	1	0.841	0.899	13.176	-0.378	-0.378	0.000	0.000	0.000	0.000
64	A	68	PRO	0	0.039	0.043	15.413	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	94	GLU	-1	-0.761	-0.874	43.226	0.052	0.052	0.000	0.000	0.000	0.000
66	A	95	GLU	-1	-0.766	-0.868	41.786	0.056	0.056	0.000	0.000	0.000	0.000
67	A	96	ALA	0	-0.053	-0.041	40.746	0.002	0.002	0.000	0.000	0.000	0.000
68	A	97	VAL	0	0.027	0.014	38.731	0.001	0.001	0.000	0.000	0.000	0.000
69	A	98	LEU	0	0.018	0.017	37.448	0.004	0.004	0.000	0.000	0.000	0.000
70	A	99	ASN	0	-0.035	-0.023	36.311	0.006	0.006	0.000	0.000	0.000	0.000
71	A	100	GLU	-1	-0.795	-0.852	31.961	0.070	0.070	0.000	0.000	0.000	0.000
72	A	102	GLU	-1	-0.719	-0.818	31.688	0.088	0.088	0.000	0.000	0.000	0.000
73	A	103	ARG	1	0.797	0.860	27.917	-0.064	-0.064	0.000	0.000	0.000	0.000
74	A	104	GLY	0	0.016	0.007	28.133	0.005	0.005	0.000	0.000	0.000	0.000
75	A	105	GLU	-1	-0.772	-0.886	26.887	0.128	0.128	0.000	0.000	0.000	0.000
76	A	106	ASP	-1	-0.853	-0.912	26.272	0.126	0.126	0.000	0.000	0.000	0.000
77	A	107	VAL	0	-0.085	-0.045	23.171	0.008	0.008	0.000	0.000	0.000	0.000
78	A	108	ALA	0	0.010	0.011	22.469	0.015	0.015	0.000	0.000	0.000	0.000
79	A	109	LYS	1	0.898	0.928	21.389	-0.102	-0.102	0.000	0.000	0.000	0.000
80	A	110	HIS	0	-0.061	-0.038	21.205	0.010	0.010	0.000	0.000	0.000	0.000
81	A	111	ARG	1	0.923	0.965	17.975	-0.142	-0.142	0.000	0.000	0.000	0.000
82	A	112	TYR	0	0.024	-0.013	16.576	0.035	0.035	0.000	0.000	0.000	0.000
83	A	113	GLN	0	-0.008	0.003	16.589	0.044	0.044	0.000	0.000	0.000	0.000
84	A	114	ALA	0	0.004	0.004	15.198	0.031	0.031	0.000	0.000	0.000	0.000
85	A	115	ALA	0	-0.024	-0.017	12.527	0.051	0.051	0.000	0.000	0.000	0.000
86	A	116	LEU	0	-0.051	-0.023	11.929	0.196	0.196	0.000	0.000	0.000	0.000
87	A	117	GLU	-1	-0.933	-0.957	13.415	0.345	0.345	0.000	0.000	0.000	0.000
88	A	118	LYS	1	0.865	0.957	7.993	-0.224	-0.224	0.000	0.000	0.000	0.000
89	A	119	SER	0	-0.040	-0.020	7.070	-0.147	-0.147	0.000	0.000	0.000	0.000
90	A	120	LEU	0	0.013	-0.003	5.455	1.399	1.399	0.000	0.000	0.000	0.000
91	A	121	PRO	0	-0.005	-0.004	4.652	-1.087	-0.911	-0.001	-0.007	-0.168	0.000
92	A	122	ALA	0	0.017	0.021	7.356	-0.122	-0.122	0.000	0.000	0.000	0.000
93	A	123	GLU	-1	-0.901	-0.975	9.967	0.678	0.678	0.000	0.000	0.000	0.000
94	A	124	ILE	0	0.000	-0.004	8.330	-0.096	-0.096	0.000	0.000	0.000	0.000
95	A	125	HIS	0	0.024	0.015	10.785	-0.167	-0.167	0.000	0.000	0.000	0.000
96	A	126	GLN	0	-0.005	-0.005	12.323	-0.169	-0.169	0.000	0.000	0.000	0.000
97	A	127	VAL	0	-0.040	-0.009	14.637	-0.089	-0.089	0.000	0.000	0.000	0.000
98	A	128	ILE	0	0.034	0.023	11.732	-0.072	-0.072	0.000	0.000	0.000	0.000
99	A	129	GLU	-1	-0.835	-0.912	15.843	0.292	0.292	0.000	0.000	0.000	0.000
100	A	130	ARG	1	0.815	0.865	17.876	-0.422	-0.422	0.000	0.000	0.000	0.000
101	A	131	GLN	0	-0.046	-0.028	18.342	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	132	TYR	0	0.027	0.017	19.169	-0.049	-0.049	0.000	0.000	0.000	0.000
103	A	133	GLN	0	-0.065	-0.046	21.044	-0.059	-0.059	0.000	0.000	0.000	0.000
104	A	134	GLY	0	-0.055	-0.014	23.734	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	135	VAL	0	0.027	0.004	22.362	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	136	LEU	0	0.009	0.007	24.209	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	137	ARG	1	0.871	0.950	27.011	-0.180	-0.180	0.000	0.000	0.000	0.000
108	A	138	HIS	0	-0.071	-0.046	27.741	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	139	HIS	0	0.038	0.028	29.208	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	140	ASP	-1	-0.907	-0.964	30.743	0.118	0.118	0.000	0.000	0.000	0.000
111	A	141	ARG	1	0.778	0.874	32.793	-0.119	-0.119	0.000	0.000	0.000	0.000
112	A	142	VAL	0	0.038	0.009	34.169	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	143	ARG	1	0.799	0.895	34.414	-0.085	-0.085	0.000	0.000	0.000	0.000
114	A	144	ALA	0	0.015	-0.003	36.444	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	145	LEU	0	-0.095	-0.047	38.451	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	146	ARG	1	0.786	0.872	37.154	-0.071	-0.071	0.000	0.000	0.000	0.000
117	A	147	ASP	-1	-0.826	-0.910	39.652	0.063	0.063	0.000	0.000	0.000	0.000
118	A	148	ALA	0	-0.077	-0.029	42.521	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	149	ARG	1	0.725	0.836	43.804	-0.064	-0.064	0.000	0.000	0.000	0.000
120	A	150	ALA	0	-0.057	-0.014	44.736	-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:5:ASN)