FMO DATABASE

FMODB ID: JM8Y9

Calculation Name: 4ETR-A-Xray313

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	123
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-991477.450394
FMO2-HF: Nuclear repulsion	943092.297965
FMO2-HF: Total energy	-48385.152429
FMO2-MP2: Total energy	-48525.421574

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:4:ACE )

Summations of interaction energy for fragment #1(A:4:ACE )

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.
-0.613	1.243	0.071	-0.788	-1.141	-0.003

Interaction energy analysis for fragmet #1(A:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.005

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	6	LEU	0	0.005	0.011	3.841	0.738	1.596	-0.005	-0.368	-0.485	-0.001
4	A	7	ASP	-1	-0.851	-0.936	3.321	1.105	1.567	0.062	-0.132	-0.393	0.000
5	A	8	ASP	-1	-0.882	-0.936	3.754	-2.715	-2.179	0.014	-0.288	-0.263	-0.002
6	A	9	THR	0	-0.065	-0.041	5.843	0.331	0.331	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.046	-0.037	8.285	0.152	0.152	0.000	0.000	0.000	0.000
8	A	11	ASP	-1	-0.923	-0.944	7.893	0.141	0.141	0.000	0.000	0.000	0.000
9	A	12	VAL	0	-0.073	-0.041	9.901	0.052	0.052	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.019	-0.013	12.095	0.049	0.049	0.000	0.000	0.000	0.000
11	A	14	ASN	0	0.028	0.008	12.340	0.023	0.023	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.896	-0.936	14.302	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.018	-0.004	16.085	0.015	0.015	0.000	0.000	0.000	0.000
14	A	17	LEU	0	-0.025	0.021	17.837	0.014	0.014	0.000	0.000	0.000	0.000
15	A	18	GLN	0	-0.028	-0.024	19.044	0.016	0.016	0.000	0.000	0.000	0.000
16	A	19	THR	0	-0.010	-0.001	20.043	0.008	0.008	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.035	-0.029	22.028	0.004	0.004	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.946	0.968	22.343	0.035	0.035	0.000	0.000	0.000	0.000
19	A	22	ASP	-1	-0.924	-0.950	24.926	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.000	-0.001	26.657	0.003	0.003	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.936	-0.965	28.180	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.019	-0.008	29.818	0.003	0.003	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.013	0.001	30.789	0.001	0.001	0.000	0.000	0.000	0.000
24	A	27	PHE	0	-0.014	-0.027	29.124	0.001	0.001	0.000	0.000	0.000	0.000
25	A	28	HIS	0	-0.060	-0.041	33.847	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	29	ALA	0	0.035	0.020	35.603	0.001	0.001	0.000	0.000	0.000	0.000
27	A	101	CYS	0	-0.039	-0.015	33.332	0.000	0.000	0.000	0.000	0.000	0.000
28	A	31	ALA	0	-0.003	0.002	37.990	0.000	0.000	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.945	-0.967	39.123	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.959	-0.975	41.094	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.033	-0.004	40.041	0.000	0.000	0.000	0.000	0.000	0.000
32	A	35	ARG	1	0.880	0.929	44.206	0.010	0.010	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.832	-0.916	45.879	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	37	PRO	0	-0.007	-0.004	45.464	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	38	GLN	0	0.005	-0.015	45.131	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	LEU	0	0.038	0.016	40.783	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.862	0.955	40.691	0.015	0.015	0.000	0.000	0.000	0.000
38	A	41	ALA	0	-0.024	-0.013	40.479	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	42	ALA	0	0.017	0.019	38.414	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	43	MET	0	-0.001	0.009	36.136	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.003	0.008	35.753	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-1.009	-1.023	36.074	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	46	GLN	0	-0.010	-0.017	30.817	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	47	SER	0	-0.050	-0.025	31.453	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.947	0.955	31.450	0.034	0.034	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.857	-0.926	30.250	-0.058	-0.058	0.000	0.000	0.000	0.000
47	A	50	CYS	0	-0.088	-0.024	27.230	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.068	0.045	26.646	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.003	-0.002	27.552	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	53	ALA	0	-0.025	-0.006	24.093	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.051	-0.005	22.923	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	55	ASP	-1	-0.928	-0.944	22.951	-0.056	-0.056	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.942	-0.976	22.541	-0.124	-0.124	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.042	-0.021	18.024	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	58	GLU	-1	-0.874	-0.939	18.555	-0.046	-0.046	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.909	0.955	19.871	0.091	0.091	0.000	0.000	0.000	0.000
57	A	60	ILE	0	0.070	0.035	15.821	0.000	0.000	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.037	0.039	14.879	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.086	-0.041	15.356	0.015	0.015	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-1.030	-1.010	17.157	-0.165	-0.165	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.041	-0.027	11.565	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	65	GLY	0	-0.023	-0.006	12.175	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	66	GLY	0	-0.005	0.007	13.366	0.043	0.043	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.882	0.913	14.089	0.000	0.000	0.000	0.000	0.000	0.000
65	A	68	PRO	0	0.038	0.032	16.327	0.012	0.012	0.000	0.000	0.000	0.000
66	A	69	NME	0	-0.023	0.002	18.723	0.013	0.013	0.000	0.000	0.000	0.000
67	A	93	ACE	0	-0.005	-0.019	45.580	0.000	0.000	0.000	0.000	0.000	0.000
68	A	94	GLU	-1	-0.869	-0.966	44.237	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	95	GLU	-1	-0.827	-0.902	43.257	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	96	ALA	0	-0.063	-0.054	41.524	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	97	VAL	0	0.031	0.025	39.529	0.000	0.000	0.000	0.000	0.000	0.000
72	A	98	LEU	0	0.044	0.025	38.460	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	99	ASN	0	-0.003	-0.003	37.494	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	100	GLU	-1	-0.874	-0.920	32.644	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	102	GLU	-1	-0.688	-0.802	32.993	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	103	ARG	1	0.875	0.933	27.953	0.010	0.010	0.000	0.000	0.000	0.000
77	A	104	GLY	0	0.003	-0.002	29.088	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	105	GLU	-1	-0.791	-0.884	28.167	-0.044	-0.044	0.000	0.000	0.000	0.000
79	A	106	ASP	-1	-0.923	-0.954	27.950	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	107	VAL	0	-0.097	-0.055	23.803	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	108	ALA	0	0.016	0.016	23.765	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	109	LYS	1	0.991	0.986	23.174	0.052	0.052	0.000	0.000	0.000	0.000
83	A	110	HIS	0	-0.070	-0.040	22.656	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	111	ARG	1	0.937	0.972	19.293	0.033	0.033	0.000	0.000	0.000	0.000
85	A	112	TYR	0	0.033	-0.007	18.356	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	113	GLN	0	-0.007	-0.003	19.278	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	114	ALA	0	0.005	0.005	16.363	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	115	ALA	0	-0.027	-0.021	14.705	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	116	LEU	0	-0.059	-0.030	14.981	-0.049	-0.049	0.000	0.000	0.000	0.000
90	A	117	GLU	-1	-0.923	-0.941	15.387	-0.188	-0.188	0.000	0.000	0.000	0.000
91	A	118	LYS	1	0.833	0.934	9.655	0.313	0.313	0.000	0.000	0.000	0.000
92	A	119	SER	0	-0.031	-0.013	11.110	0.046	0.046	0.000	0.000	0.000	0.000
93	A	120	LEU	0	0.005	-0.009	10.140	-0.165	-0.165	0.000	0.000	0.000	0.000
94	A	121	PRO	0	-0.006	0.000	10.971	0.072	0.072	0.000	0.000	0.000	0.000
95	A	122	ALA	0	0.030	0.021	14.009	0.038	0.038	0.000	0.000	0.000	0.000
96	A	123	GLU	-1	-0.916	-0.977	17.201	-0.282	-0.282	0.000	0.000	0.000	0.000
97	A	124	ILE	0	0.010	0.000	14.029	0.027	0.027	0.000	0.000	0.000	0.000
98	A	125	HIS	0	0.039	0.030	16.373	0.035	0.035	0.000	0.000	0.000	0.000
99	A	126	GLN	0	-0.006	-0.009	17.825	0.039	0.039	0.000	0.000	0.000	0.000
100	A	127	VAL	0	-0.035	-0.005	19.686	0.022	0.022	0.000	0.000	0.000	0.000
101	A	128	ILE	0	0.045	0.026	15.793	0.020	0.020	0.000	0.000	0.000	0.000
102	A	129	GLU	-1	-0.842	-0.924	20.229	-0.131	-0.131	0.000	0.000	0.000	0.000
103	A	130	ARG	1	0.844	0.893	22.597	0.135	0.135	0.000	0.000	0.000	0.000
104	A	131	GLN	0	-0.034	-0.002	21.848	0.009	0.009	0.000	0.000	0.000	0.000
105	A	132	TYR	0	0.020	0.015	22.828	0.016	0.016	0.000	0.000	0.000	0.000
106	A	133	GLN	0	-0.048	-0.031	24.744	0.019	0.019	0.000	0.000	0.000	0.000
107	A	134	GLY	0	-0.075	-0.024	27.787	0.008	0.008	0.000	0.000	0.000	0.000
108	A	135	VAL	0	0.035	0.011	24.935	0.007	0.007	0.000	0.000	0.000	0.000
109	A	136	LEU	0	0.012	0.004	27.808	0.007	0.007	0.000	0.000	0.000	0.000
110	A	137	ARG	1	0.911	0.984	30.187	0.065	0.065	0.000	0.000	0.000	0.000
111	A	138	HIS	0	-0.075	-0.058	30.948	0.007	0.007	0.000	0.000	0.000	0.000
112	A	139	HIS	0	0.043	0.027	31.574	0.001	0.001	0.000	0.000	0.000	0.000
113	A	140	ASP	-1	-0.905	-0.961	33.447	-0.051	-0.051	0.000	0.000	0.000	0.000
114	A	141	ARG	1	0.840	0.918	35.698	0.045	0.045	0.000	0.000	0.000	0.000
115	A	142	VAL	0	0.063	0.023	36.358	0.003	0.003	0.000	0.000	0.000	0.000
116	A	143	ARG	1	0.814	0.887	36.440	0.034	0.034	0.000	0.000	0.000	0.000
117	A	144	ALA	0	0.006	-0.002	38.625	0.002	0.002	0.000	0.000	0.000	0.000
118	A	145	LEU	0	-0.099	-0.048	40.819	0.002	0.002	0.000	0.000	0.000	0.000
119	A	146	ARG	1	0.837	0.912	38.150	0.024	0.024	0.000	0.000	0.000	0.000
120	A	147	ASP	-1	-0.878	-0.930	42.203	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	148	ALA	0	-0.093	-0.042	44.611	0.001	0.001	0.000	0.000	0.000	0.000
122	A	149	ARG	1	0.740	0.866	45.860	0.023	0.023	0.000	0.000	0.000	0.000
123	A	150	ALA	-1	-0.979	-0.972	46.471	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )