FMO DATABASE

FMODB ID: 4LJGN

Calculation Name: 2ETN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ETN

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VQD7

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptH
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	154
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1306865.987191
FMO2-HF: Nuclear repulsion	1247602.91501
FMO2-HF: Total energy	-59263.072181
FMO2-MP2: Total energy	-59436.600705

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:3:ARG)

Summations of interaction energy for fragment #1(A:3:ARG)

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.
-100.192	-96.011	0.231	-2.102	-2.311	-0.008

Interaction energy analysis for fragmet #1(A:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.978 / q_NPA : 0.978

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	5	VAL	0	-0.025	-0.010	2.913	-9.537	-5.950	0.229	-1.954	-1.863	-0.008
4	A	6	LYS	1	0.808	0.910	5.563	36.596	36.596	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.019	0.034	8.315	-0.056	-0.056	0.000	0.000	0.000	0.000
6	A	8	THR	0	0.024	0.036	11.887	0.689	0.689	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.939	0.947	15.671	13.954	13.954	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.064	0.027	18.660	-0.279	-0.279	0.000	0.000	0.000	0.000
9	A	11	GLY	0	-0.016	0.010	15.967	0.069	0.069	0.000	0.000	0.000	0.000
10	A	12	TYR	0	0.014	0.004	15.078	-0.224	-0.224	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.898	-0.953	16.633	-12.679	-12.679	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.832	0.916	19.572	14.397	14.397	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.072	0.048	12.949	-0.125	-0.125	0.000	0.000	0.000	0.000
14	A	16	MET	0	0.047	0.014	17.449	0.564	0.564	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.898	0.944	19.025	12.037	12.037	0.000	0.000	0.000	0.000
16	A	18	GLN	0	0.021	-0.003	17.794	0.434	0.434	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.005	0.014	16.425	0.360	0.360	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-1.023	-1.012	19.818	-11.306	-11.306	0.000	0.000	0.000	0.000
19	A	21	GLN	0	-0.061	-0.013	22.827	0.301	0.301	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.923	-0.976	20.146	-12.174	-12.174	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.947	0.965	19.734	13.226	13.226	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.975	-0.976	24.245	-9.455	-9.455	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.917	0.973	25.708	11.176	11.176	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.097	0.041	23.934	0.285	0.285	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.057	-0.014	26.411	0.572	0.572	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.936	-0.951	29.357	-8.170	-8.170	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.043	0.014	28.663	0.208	0.208	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.060	-0.057	28.717	0.127	0.127	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.902	0.934	30.999	8.476	8.476	0.000	0.000	0.000	0.000
30	A	32	ILE	0	0.062	0.049	33.685	0.217	0.217	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.010	-0.003	30.727	0.153	0.153	0.000	0.000	0.000	0.000
32	A	34	GLN	0	-0.066	-0.055	33.619	-0.106	-0.106	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.892	-0.949	36.429	-7.307	-7.307	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.056	-0.020	36.621	0.159	0.159	0.000	0.000	0.000	0.000
35	A	37	MET	0	-0.098	-0.054	33.050	0.069	0.069	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.896	-0.913	38.763	-6.893	-6.893	0.000	0.000	0.000	0.000
37	A	39	SER	0	-0.087	-0.027	41.711	0.206	0.206	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.060	-0.047	40.902	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.992	-1.019	43.544	-6.121	-6.121	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.930	-0.947	43.489	-6.602	-6.602	0.000	0.000	0.000	0.000
41	A	43	TYR	0	-0.159	-0.098	42.981	0.102	0.102	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.898	-0.953	37.993	-7.439	-7.439	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.844	-0.937	35.753	-8.286	-8.286	0.000	0.000	0.000	0.000
44	A	46	SER	0	0.025	0.067	36.303	-0.170	-0.170	0.000	0.000	0.000	0.000
45	A	47	GLY	0	-0.034	-0.069	36.015	-0.173	-0.173	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.017	-0.017	34.508	-0.294	-0.294	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.791	-0.859	31.914	-9.498	-9.498	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.054	-0.043	31.087	-0.331	-0.331	0.000	0.000	0.000	0.000
49	A	51	ALA	0	-0.007	0.006	30.144	-0.354	-0.354	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.977	0.981	29.257	8.632	8.632	0.000	0.000	0.000	0.000
51	A	53	GLN	0	-0.068	-0.021	26.781	-0.341	-0.341	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.941	-0.992	25.595	-11.033	-11.033	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.897	0.978	25.643	9.666	9.666	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.056	0.029	22.501	-0.393	-0.393	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.925	0.974	21.478	11.379	11.379	0.000	0.000	0.000	0.000
56	A	58	ILE	0	-0.029	-0.017	20.440	-0.711	-0.711	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.826	-0.934	20.198	-11.887	-11.887	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.023	-0.021	17.137	-0.569	-0.569	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.885	0.944	15.853	13.073	13.073	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.091	-0.028	16.172	-0.666	-0.666	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.929	-0.974	14.793	-17.568	-17.568	0.000	0.000	0.000	0.000
62	A	64	SER	0	0.052	0.026	12.311	-1.225	-1.225	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.069	-0.037	11.711	-1.087	-1.087	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.911	-0.971	12.618	-15.939	-15.939	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.821	-0.901	7.803	-27.857	-27.857	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.084	0.067	7.794	-2.098	-2.098	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.076	-0.028	9.186	-1.428	-1.428	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.041	-0.054	10.109	1.511	1.511	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.735	0.874	3.841	32.533	32.909	0.001	-0.109	-0.268	0.000
70	A	72	ALA	0	-0.065	-0.031	7.795	-1.307	-1.307	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.004	0.021	9.169	0.780	0.780	0.000	0.000	0.000	0.000
72	A	74	ILE	0	0.005	0.001	10.984	-0.426	-0.426	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.010	-0.023	11.308	-0.729	-0.729	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.831	-0.873	15.469	-13.227	-13.227	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.855	-0.938	18.237	-13.879	-13.879	0.000	0.000	0.000	0.000
76	A	78	GLY	0	-0.073	-0.024	20.048	0.186	0.186	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.072	-0.075	17.192	0.321	0.321	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.034	-0.022	15.650	-1.231	-1.231	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.937	-0.950	12.998	-19.326	-19.326	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.044	-0.023	16.130	-0.054	-0.054	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.054	-0.016	16.151	-0.716	-0.716	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.036	0.010	19.170	0.754	0.754	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.004	-0.012	21.446	-0.155	-0.155	0.000	0.000	0.000	0.000
84	A	86	GLY	0	-0.016	0.000	20.581	-0.299	-0.299	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.013	-0.045	16.645	-0.395	-0.395	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.042	0.002	14.280	0.907	0.907	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.022	-0.025	13.020	-1.318	-1.318	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.965	-0.966	6.367	-35.961	-35.961	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.023	-0.020	10.385	-0.484	-0.484	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.910	-0.945	7.153	-32.693	-32.693	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.821	-0.899	10.713	-16.999	-16.999	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.021	-0.031	11.702	-0.213	-0.213	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.023	0.008	12.696	-0.175	-0.175	0.000	0.000	0.000	0.000
94	A	96	THR	0	0.004	-0.010	13.722	0.736	0.736	0.000	0.000	0.000	0.000
95	A	97	GLY	0	-0.070	-0.012	10.308	-0.510	-0.510	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.966	-0.989	10.064	-18.153	-18.153	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.917	0.939	3.651	39.283	39.501	0.001	-0.039	-0.180	0.000
98	A	100	LEU	0	-0.011	-0.018	10.740	1.673	1.673	0.000	0.000	0.000	0.000
99	A	101	SER	0	0.006	0.012	10.469	-0.317	-0.317	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.001	0.010	13.276	1.160	1.160	0.000	0.000	0.000	0.000
101	A	103	GLN	0	0.018	-0.010	16.323	-0.696	-0.696	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.047	0.024	18.780	0.702	0.702	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.003	0.011	21.657	0.027	0.027	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.002	-0.009	24.574	0.369	0.369	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.030	-0.023	28.319	-0.074	-0.074	0.000	0.000	0.000	0.000
106	A	108	ALA	0	-0.003	0.001	30.425	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.979	-0.961	27.037	-11.126	-11.126	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.017	-0.005	26.217	-0.507	-0.507	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.064	-0.040	25.164	0.412	0.412	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.026	-0.016	22.831	-0.407	-0.407	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.040	-0.006	22.996	-0.280	-0.280	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.923	-0.964	21.917	-12.613	-12.613	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.010	-0.012	17.380	-0.630	-0.630	0.000	0.000	0.000	0.000
114	A	116	PRO	0	0.077	0.041	14.027	0.252	0.252	0.000	0.000	0.000	0.000
115	A	117	MET	0	-0.054	-0.009	16.446	0.485	0.485	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.953	1.005	19.641	12.926	12.926	0.000	0.000	0.000	0.000
117	A	119	ILE	0	0.042	0.003	20.447	0.754	0.754	0.000	0.000	0.000	0.000
118	A	120	SER	0	0.048	0.032	23.245	-0.070	-0.070	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.813	-0.868	25.656	-11.044	-11.044	0.000	0.000	0.000	0.000
120	A	122	ALA	0	-0.021	-0.010	26.599	0.184	0.184	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.115	-0.119	26.032	0.193	0.193	0.000	0.000	0.000	0.000
122	A	124	PRO	0	-0.008	-0.023	26.717	-0.202	-0.202	0.000	0.000	0.000	0.000
123	A	125	MET	0	0.089	0.036	20.658	-0.225	-0.225	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.105	0.060	22.396	-0.538	-0.538	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.906	0.934	23.581	9.629	9.629	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.075	-0.007	23.455	-0.042	-0.042	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.056	-0.015	17.631	-0.308	-0.308	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.055	-0.043	19.830	-0.649	-0.649	0.000	0.000	0.000	0.000
129	A	131	GLY	0	-0.003	0.005	20.776	0.508	0.508	0.000	0.000	0.000	0.000
130	A	132	HIS	0	-0.022	-0.002	18.048	0.471	0.471	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.948	0.968	15.651	15.155	15.155	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.001	-0.014	9.006	-0.580	-0.580	0.000	0.000	0.000	0.000
133	A	135	GLY	0	0.000	-0.018	11.000	0.734	0.734	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.809	-0.922	11.638	-15.400	-15.400	0.000	0.000	0.000	0.000
135	A	137	VAL	0	-0.001	-0.018	14.137	-1.096	-1.096	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.058	-0.011	16.191	1.130	1.130	0.000	0.000	0.000	0.000
137	A	139	SER	0	0.016	-0.033	18.724	-0.067	-0.067	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.061	0.005	18.716	0.616	0.616	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.860	-0.939	22.542	-11.033	-11.033	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.068	-0.017	23.416	-0.190	-0.190	0.000	0.000	0.000	0.000
141	A	143	PRO	0	0.009	0.006	25.452	0.283	0.283	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.966	0.990	26.434	10.713	10.713	0.000	0.000	0.000	0.000
143	A	145	GLY	0	-0.051	-0.054	26.849	-0.154	-0.154	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.968	0.969	23.987	10.509	10.509	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.951	1.004	18.307	14.882	14.882	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.837	-0.939	17.701	-13.806	-13.806	0.000	0.000	0.000	0.000
147	A	149	PHE	0	0.005	-0.002	13.873	-0.214	-0.214	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.971	1.006	5.924	32.743	32.743	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.010	0.017	11.735	-0.637	-0.637	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.081	-0.059	5.643	-1.144	-1.144	0.000	0.000	0.000	0.000
151	A	153	ALA	0	-0.003	-0.018	6.897	-1.893	-1.893	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.003	0.001	8.865	-0.130	-0.130	0.000	0.000	0.000	0.000
153	A	155	HIS	0	0.023	0.026	6.464	2.437	2.437	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.017	0.064	11.608	1.439	1.439	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ARG)