FMO DATABASE

FMODB ID: J39Y9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-990995.601817
FMO2-HF: Nuclear repulsion	942930.960615
FMO2-HF: Total energy	-48064.641202
FMO2-MP2: Total energy	-48203.995579

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.
-8.73	-2.314	3.433	-4.223	-5.626	-0.033

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 : 0.004 / q_NPA : -0.011

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	-0.882	-0.947	3.295	0.481	2.764	0.041	-0.928	-1.396	0.003
4	A	8	ASP	-1	-0.833	-0.918	2.262	-12.270	-9.102	3.389	-3.000	-3.557	-0.036
5	A	9	THR	0	-0.005	-0.015	3.836	1.403	2.184	0.004	-0.289	-0.497	0.000
6	A	10	LEU	0	-0.037	-0.022	5.959	-0.058	-0.058	0.000	0.000	0.000	0.000
7	A	11	ASP	-1	-0.924	-0.946	6.603	-0.313	-0.313	0.000	0.000	0.000	0.000
8	A	12	VAL	0	0.019	0.008	7.999	0.054	0.054	0.000	0.000	0.000	0.000
9	A	13	LEU	0	-0.011	-0.009	9.952	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	14	ASN	0	0.007	-0.007	11.246	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	15	ASP	-1	-0.879	-0.931	12.583	0.136	0.136	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.029	0.031	13.693	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.033	0.006	15.708	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	18	GLN	0	-0.092	-0.064	17.095	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	19	THR	0	0.002	-0.011	17.935	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	20	SER	0	-0.049	-0.018	19.602	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	21	LYS	1	0.857	0.910	21.398	-0.150	-0.150	0.000	0.000	0.000	0.000
18	A	22	ASP	-1	-0.857	-0.914	21.825	0.090	0.090	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.010	-0.003	24.399	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.954	-0.973	25.930	0.109	0.109	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.018	0.016	27.846	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	26	GLY	0	0.017	0.012	28.729	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	27	PHE	0	-0.002	-0.029	26.625	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	28	HIS	0	-0.068	-0.039	31.740	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	29	ALA	0	0.046	0.025	33.548	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	30	CYS	0	-0.053	-0.038	31.629	0.000	0.000	0.000	0.000	0.000	0.000
27	A	31	ALA	0	-0.012	-0.005	35.879	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.924	-0.934	36.983	0.055	0.055	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.903	-0.964	38.960	0.047	0.047	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.101	-0.031	38.004	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	35	ARG	1	0.831	0.867	41.885	-0.042	-0.042	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.779	-0.865	43.270	0.057	0.057	0.000	0.000	0.000	0.000
33	A	37	PRO	0	0.025	0.007	42.940	0.003	0.003	0.000	0.000	0.000	0.000
34	A	38	GLN	0	0.001	0.005	41.847	0.003	0.003	0.000	0.000	0.000	0.000
35	A	39	LEU	0	0.027	0.008	38.842	0.005	0.005	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.803	0.904	38.031	-0.052	-0.052	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.032	-0.008	37.839	0.004	0.004	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.028	0.009	35.261	0.005	0.005	0.000	0.000	0.000	0.000
39	A	43	MET	0	-0.005	0.019	33.423	0.008	0.008	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.059	0.026	33.002	0.005	0.005	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.897	-0.921	33.025	0.101	0.101	0.000	0.000	0.000	0.000
42	A	46	GLN	0	0.004	-0.005	27.535	0.017	0.017	0.000	0.000	0.000	0.000
43	A	47	SER	0	-0.038	-0.019	28.484	0.008	0.008	0.000	0.000	0.000	0.000
44	A	48	ARG	1	0.893	0.930	28.927	-0.092	-0.092	0.000	0.000	0.000	0.000
45	A	49	ASP	-1	-0.821	-0.891	26.585	0.157	0.157	0.000	0.000	0.000	0.000
46	A	50	CYS	0	-0.065	-0.020	24.460	0.018	0.018	0.000	0.000	0.000	0.000
47	A	51	ALA	0	0.064	0.036	24.094	0.011	0.011	0.000	0.000	0.000	0.000
48	A	52	ALA	0	-0.015	-0.007	24.747	0.008	0.008	0.000	0.000	0.000	0.000
49	A	53	ALA	0	-0.001	0.001	20.774	0.017	0.017	0.000	0.000	0.000	0.000
50	A	54	ALA	0	0.043	0.013	20.044	0.027	0.027	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.887	-0.944	20.528	0.160	0.160	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.899	-0.901	17.898	0.316	0.316	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.010	0.008	14.827	0.038	0.038	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.784	-0.891	15.809	0.171	0.171	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.842	0.911	17.561	-0.220	-0.220	0.000	0.000	0.000	0.000
56	A	60	ILE	0	0.063	0.034	11.875	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	61	VAL	0	0.012	0.003	12.674	0.033	0.033	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.085	-0.041	13.502	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-1.002	-0.986	13.457	0.280	0.280	0.000	0.000	0.000	0.000
60	A	64	LEU	0	-0.031	-0.017	8.247	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	65	GLY	0	-0.007	0.000	10.719	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	66	GLY	0	0.026	0.025	12.351	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	67	LYS	1	0.813	0.876	12.943	-0.151	-0.151	0.000	0.000	0.000	0.000
64	A	68	PRO	0	0.031	0.044	15.481	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	94	GLU	-1	-0.755	-0.860	42.492	0.047	0.047	0.000	0.000	0.000	0.000
66	A	95	GLU	-1	-0.757	-0.871	41.093	0.056	0.056	0.000	0.000	0.000	0.000
67	A	96	ALA	0	-0.038	-0.023	39.894	0.002	0.002	0.000	0.000	0.000	0.000
68	A	97	VAL	0	0.030	0.020	37.462	0.001	0.001	0.000	0.000	0.000	0.000
69	A	98	LEU	0	0.020	0.008	36.356	0.004	0.004	0.000	0.000	0.000	0.000
70	A	99	ASN	0	-0.049	-0.026	35.628	0.006	0.006	0.000	0.000	0.000	0.000
71	A	100	GLU	-1	-0.791	-0.844	31.299	0.062	0.062	0.000	0.000	0.000	0.000
72	A	102	GLU	-1	-0.738	-0.820	31.033	0.086	0.086	0.000	0.000	0.000	0.000
73	A	103	ARG	1	0.793	0.858	27.418	-0.056	-0.056	0.000	0.000	0.000	0.000
74	A	104	GLY	0	0.026	0.013	27.345	0.004	0.004	0.000	0.000	0.000	0.000
75	A	105	GLU	-1	-0.800	-0.907	26.207	0.117	0.117	0.000	0.000	0.000	0.000
76	A	106	ASP	-1	-0.810	-0.897	25.659	0.125	0.125	0.000	0.000	0.000	0.000
77	A	107	VAL	0	-0.053	-0.022	22.529	0.007	0.007	0.000	0.000	0.000	0.000
78	A	108	ALA	0	0.032	0.013	21.849	0.011	0.011	0.000	0.000	0.000	0.000
79	A	109	LYS	1	0.799	0.884	20.840	-0.106	-0.106	0.000	0.000	0.000	0.000
80	A	110	HIS	0	-0.055	-0.042	20.733	0.010	0.010	0.000	0.000	0.000	0.000
81	A	111	ARG	1	0.850	0.931	17.317	-0.108	-0.108	0.000	0.000	0.000	0.000
82	A	112	TYR	0	0.001	-0.033	16.162	0.022	0.022	0.000	0.000	0.000	0.000
83	A	113	GLN	0	-0.021	-0.002	16.371	0.035	0.035	0.000	0.000	0.000	0.000
84	A	114	ALA	0	0.017	0.004	14.793	0.045	0.045	0.000	0.000	0.000	0.000
85	A	115	ALA	0	-0.018	-0.010	11.865	0.036	0.036	0.000	0.000	0.000	0.000
86	A	116	LEU	0	-0.047	-0.014	11.377	0.184	0.184	0.000	0.000	0.000	0.000
87	A	117	GLU	-1	-0.917	-0.947	12.959	0.446	0.446	0.000	0.000	0.000	0.000
88	A	118	LYS	1	0.737	0.881	5.980	0.577	0.577	0.000	0.000	0.000	0.000
89	A	119	SER	0	-0.048	-0.023	7.089	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	120	LEU	0	0.018	0.007	5.299	1.202	1.202	0.000	0.000	0.000	0.000
91	A	121	PRO	0	0.000	-0.003	4.690	-0.900	-0.716	-0.001	-0.006	-0.176	0.000
92	A	122	ALA	0	0.042	0.022	7.417	-0.259	-0.259	0.000	0.000	0.000	0.000
93	A	123	GLU	-1	-0.913	-0.961	10.131	0.740	0.740	0.000	0.000	0.000	0.000
94	A	124	ILE	0	0.017	0.002	8.117	-0.124	-0.124	0.000	0.000	0.000	0.000
95	A	125	HIS	0	-0.012	-0.007	10.750	-0.198	-0.198	0.000	0.000	0.000	0.000
96	A	126	GLN	0	-0.031	-0.025	12.216	-0.219	-0.219	0.000	0.000	0.000	0.000
97	A	127	VAL	0	-0.064	-0.018	14.426	-0.092	-0.092	0.000	0.000	0.000	0.000
98	A	128	ILE	0	0.031	0.017	11.539	-0.073	-0.073	0.000	0.000	0.000	0.000
99	A	129	GLU	-1	-0.824	-0.904	15.648	0.305	0.305	0.000	0.000	0.000	0.000
100	A	130	ARG	1	0.783	0.849	17.894	-0.380	-0.380	0.000	0.000	0.000	0.000
101	A	131	GLN	0	-0.012	-0.005	18.190	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	132	TYR	0	0.024	0.016	19.109	-0.049	-0.049	0.000	0.000	0.000	0.000
103	A	133	GLN	0	-0.044	-0.045	21.051	-0.057	-0.057	0.000	0.000	0.000	0.000
104	A	134	GLY	0	-0.036	-0.009	23.659	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	135	VAL	0	0.012	0.004	22.459	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	136	LEU	0	-0.025	-0.002	23.923	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	137	ARG	1	0.903	0.945	26.765	-0.169	-0.169	0.000	0.000	0.000	0.000
108	A	138	HIS	0	-0.111	-0.057	27.671	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	139	HIS	0	0.062	0.034	28.680	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	140	ASP	-1	-0.911	-0.960	30.592	0.124	0.124	0.000	0.000	0.000	0.000
111	A	141	ARG	1	0.744	0.841	32.755	-0.109	-0.109	0.000	0.000	0.000	0.000
112	A	142	VAL	0	0.016	0.001	33.370	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	143	ARG	1	0.786	0.873	33.775	-0.087	-0.087	0.000	0.000	0.000	0.000
114	A	144	ALA	0	0.023	0.009	35.919	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	145	LEU	0	-0.069	-0.036	38.109	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	146	ARG	1	0.783	0.869	36.439	-0.070	-0.070	0.000	0.000	0.000	0.000
117	A	147	ASP	-1	-0.807	-0.901	38.964	0.067	0.067	0.000	0.000	0.000	0.000
118	A	148	ALA	0	-0.092	-0.042	41.849	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	149	ARG	1	0.709	0.819	43.222	-0.062	-0.062	0.000	0.000	0.000	0.000
120	A	150	ALA	0	-0.051	-0.007	43.813	-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)