FMO DATABASE

FMODB ID: NNQ3Q

Calculation Name: 3EYE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EYE

Chain ID: A

ChEMBL ID:

UniProt ID: Q8XAB8

Base Structure: X-ray

Registration Date: 2023-09-23

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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1499886.010274
FMO2-HF: Nuclear repulsion	1440630.81207
FMO2-HF: Total energy	-59255.198204
FMO2-MP2: Total energy	-59430.441662

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.
-10.362	-2.214	7.665	-5.402	-10.412	-0.032

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 : 0.012 / q_NPA : -0.010

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	7	LEU	0	-0.012	0.003	3.872	-0.382	0.885	-0.010	-0.481	-0.776	0.001
4	A	8	LEU	0	-0.027	-0.002	6.170	0.496	0.496	0.000	0.000	0.000	0.000
5	A	9	THR	0	0.003	0.001	8.869	-0.099	-0.099	0.000	0.000	0.000	0.000
6	A	10	ARG	1	0.781	0.881	11.428	0.249	0.249	0.000	0.000	0.000	0.000
7	A	11	ILE	0	-0.012	0.004	14.991	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	12	ASP	-1	-0.733	-0.863	18.079	-0.213	-0.213	0.000	0.000	0.000	0.000
9	A	13	ASN	0	0.014	-0.003	20.436	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.847	0.927	22.719	0.196	0.196	0.000	0.000	0.000	0.000
11	A	15	LEU	0	-0.008	-0.008	17.839	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	16	VAL	0	0.050	0.016	15.891	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	17	HIS	0	-0.076	-0.042	18.075	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	18	GLY	0	0.040	0.019	21.233	0.019	0.019	0.000	0.000	0.000	0.000
15	A	19	GLN	0	0.069	0.026	20.110	-0.059	-0.059	0.000	0.000	0.000	0.000
16	A	20	VAL	0	0.026	0.045	19.609	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.053	0.028	16.596	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.016	0.013	15.555	-0.117	-0.117	0.000	0.000	0.000	0.000
19	A	23	THR	0	-0.001	-0.009	16.500	-0.066	-0.066	0.000	0.000	0.000	0.000
20	A	24	TRP	0	-0.045	-0.028	14.438	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	25	THR	0	-0.034	-0.038	11.130	-0.106	-0.106	0.000	0.000	0.000	0.000
22	A	26	SER	0	-0.005	-0.011	12.190	-0.149	-0.149	0.000	0.000	0.000	0.000
23	A	27	THR	0	-0.068	-0.039	14.741	0.031	0.031	0.000	0.000	0.000	0.000
24	A	28	ILE	0	-0.044	-0.021	9.341	0.054	0.054	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.016	0.025	9.664	-0.072	-0.072	0.000	0.000	0.000	0.000
26	A	30	ALA	0	-0.052	-0.026	7.533	-0.449	-0.449	0.000	0.000	0.000	0.000
27	A	31	ASN	0	-0.014	-0.017	6.369	-0.393	-0.393	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.034	-0.016	5.687	0.207	0.207	0.000	0.000	0.000	0.000
29	A	33	LEU	0	0.050	0.035	7.293	-0.161	-0.161	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.044	-0.036	7.773	0.019	0.019	0.000	0.000	0.000	0.000
31	A	35	VAL	0	0.026	0.012	10.497	0.200	0.200	0.000	0.000	0.000	0.000
32	A	36	VAL	0	-0.015	-0.012	11.574	0.026	0.026	0.000	0.000	0.000	0.000
33	A	37	ASP	-1	-0.740	-0.869	14.373	-0.081	-0.081	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.792	-0.909	18.171	0.016	0.016	0.000	0.000	0.000	0.000
35	A	39	VAL	0	-0.018	0.016	20.537	0.001	0.001	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.024	-0.004	19.535	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.045	-0.021	17.981	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	42	ASN	0	-0.083	-0.053	19.775	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.825	-0.887	23.333	-0.168	-0.168	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.909	-0.954	22.892	-0.297	-0.297	0.000	0.000	0.000	0.000
41	A	45	ILE	0	0.028	0.017	23.689	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.099	-0.077	23.919	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.046	-0.026	19.588	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.965	0.998	21.066	0.256	0.256	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.033	0.007	22.979	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	50	MET	0	-0.009	0.014	18.363	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.032	0.015	18.411	-0.072	-0.072	0.000	0.000	0.000	0.000
48	A	52	ILE	0	0.010	0.002	19.476	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	53	THR	0	-0.056	-0.023	19.034	0.007	0.007	0.000	0.000	0.000	0.000
50	A	54	ALA	0	-0.005	-0.012	15.366	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.923	-0.956	17.208	-0.796	-0.796	0.000	0.000	0.000	0.000
52	A	56	THR	0	-0.085	-0.055	19.436	0.018	0.018	0.000	0.000	0.000	0.000
53	A	57	TYR	0	-0.054	-0.047	18.004	0.049	0.049	0.000	0.000	0.000	0.000
54	A	58	GLY	0	0.003	0.025	17.154	-0.060	-0.060	0.000	0.000	0.000	0.000
55	A	59	PHE	0	-0.032	-0.010	12.076	-0.128	-0.128	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.008	0.011	11.097	0.125	0.125	0.000	0.000	0.000	0.000
57	A	61	ILE	0	0.003	-0.002	11.330	-0.096	-0.096	0.000	0.000	0.000	0.000
58	A	62	ARG	1	0.847	0.918	10.415	1.473	1.473	0.000	0.000	0.000	0.000
59	A	63	PHE	0	0.096	0.037	13.001	0.028	0.028	0.000	0.000	0.000	0.000
60	A	64	PHE	0	-0.035	-0.022	10.129	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	65	THR	0	0.105	0.053	15.188	0.033	0.033	0.000	0.000	0.000	0.000
62	A	66	ILE	0	-0.002	-0.005	14.841	0.005	0.005	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.889	-0.928	14.621	0.200	0.200	0.000	0.000	0.000	0.000
64	A	68	LYS	1	1.004	1.009	13.860	0.438	0.438	0.000	0.000	0.000	0.000
65	A	69	THR	0	-0.026	-0.039	9.794	-0.062	-0.062	0.000	0.000	0.000	0.000
66	A	70	ILE	0	-0.002	0.008	10.363	0.154	0.154	0.000	0.000	0.000	0.000
67	A	71	ASN	0	-0.026	-0.006	11.634	0.224	0.224	0.000	0.000	0.000	0.000
68	A	72	VAL	0	-0.084	-0.044	9.754	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	73	ILE	0	0.015	0.009	5.170	-0.240	-0.240	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.000	0.001	5.143	0.356	0.403	-0.001	0.000	-0.047	0.000
71	A	75	LYS	1	0.845	0.912	6.957	-0.225	-0.225	0.000	0.000	0.000	0.000
72	A	76	ALA	0	-0.021	0.009	2.826	-1.637	-0.912	0.826	-0.526	-1.024	0.003
73	A	77	ALA	0	0.038	0.026	3.227	-0.337	0.934	0.150	-0.613	-0.808	-0.003
74	A	78	PRO	0	0.044	0.006	2.350	-9.187	-8.214	2.511	-1.347	-2.137	-0.010
75	A	79	HIS	0	0.055	0.032	3.081	0.998	1.012	0.014	0.334	-0.362	0.000
76	A	80	GLN	0	-0.014	0.001	2.470	0.652	1.599	0.209	-0.290	-0.867	0.001
77	A	81	LYS	1	0.831	0.915	2.227	-3.008	-1.433	3.577	-2.054	-3.099	-0.025
78	A	82	ILE	0	0.033	0.016	2.714	0.545	1.859	0.390	-0.417	-1.287	0.001
79	A	83	PHE	0	0.020	0.012	4.767	0.655	0.670	-0.001	-0.008	-0.005	0.000
80	A	84	LEU	0	-0.001	0.006	7.282	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	85	ILE	0	0.006	0.018	10.178	0.085	0.085	0.000	0.000	0.000	0.000
82	A	86	CYS	0	-0.021	-0.001	13.895	0.044	0.044	0.000	0.000	0.000	0.000
83	A	87	ARG	1	0.903	0.932	16.257	0.137	0.137	0.000	0.000	0.000	0.000
84	A	88	THR	0	-0.001	-0.013	19.680	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	89	PRO	0	0.070	0.025	19.345	0.023	0.023	0.000	0.000	0.000	0.000
86	A	90	GLN	0	0.016	0.002	19.618	0.035	0.035	0.000	0.000	0.000	0.000
87	A	91	THR	0	-0.069	-0.024	15.840	0.022	0.022	0.000	0.000	0.000	0.000
88	A	92	VAL	0	0.048	0.010	14.021	0.048	0.048	0.000	0.000	0.000	0.000
89	A	93	ARG	1	0.791	0.869	15.578	-0.204	-0.204	0.000	0.000	0.000	0.000
90	A	94	LYS	1	0.918	0.965	17.645	-0.071	-0.071	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.003	0.008	11.258	0.030	0.030	0.000	0.000	0.000	0.000
92	A	96	VAL	0	0.035	0.022	13.012	0.144	0.144	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.889	-0.928	14.694	0.437	0.437	0.000	0.000	0.000	0.000
94	A	98	GLY	0	-0.013	-0.003	15.301	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	99	GLY	0	-0.017	-0.001	13.962	0.060	0.060	0.000	0.000	0.000	0.000
96	A	100	ILE	0	-0.051	-0.028	8.093	0.322	0.322	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.792	-0.881	7.555	2.077	2.077	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.047	-0.017	7.051	0.619	0.619	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.827	0.895	6.286	-2.206	-2.206	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.804	-0.904	9.212	0.159	0.159	0.000	0.000	0.000	0.000
101	A	105	VAL	0	-0.048	-0.035	10.994	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	106	ASN	0	0.009	0.008	13.805	-0.063	-0.063	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.030	-0.018	16.199	0.002	0.002	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.070	0.025	19.629	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	109	ASN	0	-0.029	-0.028	21.350	0.018	0.018	0.000	0.000	0.000	0.000
106	A	110	MET	0	-0.037	0.011	23.330	0.005	0.005	0.000	0.000	0.000	0.000
107	A	111	HIS	0	0.053	0.015	25.792	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	112	PHE	0	0.004	0.010	29.281	0.011	0.011	0.000	0.000	0.000	0.000
109	A	113	SER	0	0.013	-0.002	32.360	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	114	GLU	-1	-0.905	-0.955	34.058	0.011	0.011	0.000	0.000	0.000	0.000
111	A	115	GLY	0	0.007	0.007	35.667	0.005	0.005	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.740	0.869	28.586	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	117	LYS	1	0.941	0.961	32.777	-0.062	-0.062	0.000	0.000	0.000	0.000
114	A	118	GLN	0	-0.023	-0.010	31.674	0.005	0.005	0.000	0.000	0.000	0.000
115	A	119	ILE	0	-0.060	-0.038	26.089	0.009	0.009	0.000	0.000	0.000	0.000
116	A	120	SER	0	-0.004	-0.035	27.053	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	121	SER	0	0.026	0.016	29.123	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	122	LYS	1	0.781	0.870	25.827	0.129	0.129	0.000	0.000	0.000	0.000
119	A	123	VAL	0	0.030	0.018	24.577	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	124	TYR	0	-0.015	-0.017	27.351	0.008	0.008	0.000	0.000	0.000	0.000
121	A	125	VAL	0	-0.002	-0.001	26.263	0.002	0.002	0.000	0.000	0.000	0.000
122	A	126	ASP	-1	-0.740	-0.859	29.081	0.068	0.068	0.000	0.000	0.000	0.000
123	A	127	ASP	-1	-0.873	-0.956	29.397	0.111	0.111	0.000	0.000	0.000	0.000
124	A	128	GLN	0	-0.059	-0.003	26.163	0.013	0.013	0.000	0.000	0.000	0.000
125	A	129	ASP	-1	-0.778	-0.898	25.323	0.098	0.098	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.042	-0.028	24.600	0.025	0.025	0.000	0.000	0.000	0.000
127	A	131	THR	0	-0.024	-0.023	25.556	0.025	0.025	0.000	0.000	0.000	0.000
128	A	132	ASP	-1	-0.795	-0.886	22.019	0.249	0.249	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.014	-0.014	20.091	0.046	0.046	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.896	0.946	20.807	-0.135	-0.135	0.000	0.000	0.000	0.000
131	A	135	PHE	0	0.014	0.015	19.519	0.034	0.034	0.000	0.000	0.000	0.000
132	A	136	ILE	0	-0.014	-0.017	15.706	0.055	0.055	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.880	0.936	17.236	-0.192	-0.192	0.000	0.000	0.000	0.000
134	A	138	GLN	0	-0.036	-0.018	19.135	0.031	0.031	0.000	0.000	0.000	0.000
135	A	139	ARG	1	0.846	0.932	16.093	-0.673	-0.673	0.000	0.000	0.000	0.000
136	A	140	GLY	0	0.006	0.012	15.654	0.106	0.106	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.037	-0.004	12.305	0.035	0.035	0.000	0.000	0.000	0.000
138	A	142	ASN	0	-0.038	-0.035	13.436	-0.144	-0.144	0.000	0.000	0.000	0.000
139	A	143	VAL	0	-0.014	-0.004	14.820	-0.042	-0.042	0.000	0.000	0.000	0.000
140	A	144	PHE	0	-0.021	-0.013	14.163	-0.029	-0.029	0.000	0.000	0.000	0.000
141	A	145	ILE	0	0.021	0.012	18.977	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	146	GLN	0	-0.008	-0.028	18.538	0.009	0.009	0.000	0.000	0.000	0.000
143	A	147	ASP	-1	-0.793	-0.851	20.349	-0.182	-0.182	0.000	0.000	0.000	0.000
144	A	148	VAL	0	0.011	0.000	20.382	-0.048	-0.048	0.000	0.000	0.000	0.000
145	A	149	PRO	0	-0.010	-0.016	17.064	0.042	0.042	0.000	0.000	0.000	0.000
146	A	150	GLY	0	0.011	0.011	19.532	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	151	ASP	-1	-0.833	-0.895	22.743	-0.103	-0.103	0.000	0.000	0.000	0.000
148	A	152	GLN	0	-0.006	-0.008	23.006	0.014	0.014	0.000	0.000	0.000	0.000
149	A	153	LYS	1	0.851	0.947	15.000	-0.097	-0.097	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.803	-0.853	22.050	0.027	0.027	0.000	0.000	0.000	0.000
151	A	155	GLN	0	0.008	-0.018	20.009	0.030	0.030	0.000	0.000	0.000	0.000
152	A	156	ILE	0	0.008	0.016	21.501	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	157	PRO	0	0.029	0.022	24.405	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASN)