FMO DATABASE

FMODB ID: 89MJY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1496907.639587
FMO2-HF: Nuclear repulsion	1437652.683482
FMO2-HF: Total energy	-59254.956105
FMO2-MP2: Total energy	-59430.153729

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.
-13.913	-8.564	11.525	-6.553	-10.317	-0.05

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 : -0.023

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	-0.019	-0.002	3.771	0.024	1.700	-0.020	-0.679	-0.977	0.002
4	A	8	LEU	0	-0.019	-0.006	5.984	0.598	0.598	0.000	0.000	0.000	0.000
5	A	9	THR	0	0.019	0.016	8.983	-0.279	-0.279	0.000	0.000	0.000	0.000
6	A	10	ARG	1	0.800	0.903	11.364	0.405	0.405	0.000	0.000	0.000	0.000
7	A	11	ILE	0	-0.045	-0.011	14.838	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	12	ASP	-1	-0.716	-0.855	17.911	-0.288	-0.288	0.000	0.000	0.000	0.000
9	A	13	ASN	0	0.001	-0.009	20.173	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.838	0.924	22.495	0.258	0.258	0.000	0.000	0.000	0.000
11	A	15	LEU	0	-0.004	-0.003	17.602	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	16	VAL	0	0.046	0.013	15.919	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	17	HIS	0	-0.037	-0.022	18.031	0.020	0.020	0.000	0.000	0.000	0.000
14	A	18	GLY	0	0.049	0.028	21.357	0.021	0.021	0.000	0.000	0.000	0.000
15	A	19	GLN	0	0.084	0.026	20.599	-0.070	-0.070	0.000	0.000	0.000	0.000
16	A	20	VAL	0	0.010	0.027	19.699	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.056	0.029	16.927	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.032	0.009	16.140	-0.120	-0.120	0.000	0.000	0.000	0.000
19	A	23	THR	0	0.005	-0.010	17.069	-0.065	-0.065	0.000	0.000	0.000	0.000
20	A	24	TRP	0	-0.035	-0.015	14.488	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	25	THR	0	-0.025	-0.029	11.783	-0.117	-0.117	0.000	0.000	0.000	0.000
22	A	26	SER	0	-0.003	0.000	12.380	-0.150	-0.150	0.000	0.000	0.000	0.000
23	A	27	THR	0	-0.072	-0.050	14.269	0.013	0.013	0.000	0.000	0.000	0.000
24	A	28	ILE	0	-0.060	-0.026	9.448	0.058	0.058	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.010	0.017	9.586	-0.115	-0.115	0.000	0.000	0.000	0.000
26	A	30	ALA	0	-0.048	-0.015	7.686	-0.419	-0.419	0.000	0.000	0.000	0.000
27	A	31	ASN	0	-0.013	-0.020	6.718	-0.366	-0.366	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.055	-0.019	5.977	0.258	0.258	0.000	0.000	0.000	0.000
29	A	33	LEU	0	0.042	0.030	7.721	-0.312	-0.312	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.034	-0.023	7.609	0.055	0.055	0.000	0.000	0.000	0.000
31	A	35	VAL	0	0.025	0.010	10.316	0.168	0.168	0.000	0.000	0.000	0.000
32	A	36	VAL	0	-0.010	-0.010	11.631	0.037	0.037	0.000	0.000	0.000	0.000
33	A	37	ASP	-1	-0.744	-0.875	14.363	-0.171	-0.171	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.810	-0.913	18.127	-0.148	-0.148	0.000	0.000	0.000	0.000
35	A	39	VAL	0	-0.020	0.000	20.575	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.017	-0.004	19.529	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.072	-0.028	17.796	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	42	ASN	0	-0.061	-0.045	19.630	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.819	-0.878	22.996	-0.221	-0.221	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.897	-0.950	22.745	-0.374	-0.374	0.000	0.000	0.000	0.000
41	A	45	ILE	0	0.050	0.034	23.679	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.141	-0.095	23.928	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.038	-0.025	19.592	-0.070	-0.070	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.945	0.986	21.276	0.306	0.306	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.018	-0.006	23.277	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	50	MET	0	0.009	0.006	18.604	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.034	0.018	18.777	-0.074	-0.074	0.000	0.000	0.000	0.000
48	A	52	ILE	0	0.014	0.012	19.852	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	53	THR	0	-0.055	-0.007	19.277	0.010	0.010	0.000	0.000	0.000	0.000
50	A	54	ALA	0	-0.004	-0.012	15.886	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.925	-0.961	17.561	-0.830	-0.830	0.000	0.000	0.000	0.000
52	A	56	THR	0	-0.101	-0.057	19.822	0.029	0.029	0.000	0.000	0.000	0.000
53	A	57	TYR	0	-0.053	-0.065	18.601	0.038	0.038	0.000	0.000	0.000	0.000
54	A	58	GLY	0	0.006	0.037	17.143	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	59	PHE	0	-0.040	-0.009	12.427	-0.128	-0.128	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.011	0.006	11.494	0.142	0.142	0.000	0.000	0.000	0.000
57	A	61	ILE	0	0.010	-0.002	11.882	-0.113	-0.113	0.000	0.000	0.000	0.000
58	A	62	ARG	1	0.849	0.926	10.424	1.733	1.733	0.000	0.000	0.000	0.000
59	A	63	PHE	0	0.098	0.044	13.006	0.000	0.000	0.000	0.000	0.000	0.000
60	A	64	PHE	0	-0.023	-0.016	9.945	0.001	0.001	0.000	0.000	0.000	0.000
61	A	65	THR	0	0.117	0.058	14.857	0.026	0.026	0.000	0.000	0.000	0.000
62	A	66	ILE	0	-0.005	-0.016	14.950	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.910	-0.949	14.576	0.068	0.068	0.000	0.000	0.000	0.000
64	A	68	LYS	1	0.951	0.981	13.587	0.632	0.632	0.000	0.000	0.000	0.000
65	A	69	THR	0	-0.014	-0.029	9.639	-0.100	-0.100	0.000	0.000	0.000	0.000
66	A	70	ILE	0	0.005	0.005	10.121	0.097	0.097	0.000	0.000	0.000	0.000
67	A	71	ASN	0	0.007	0.024	11.488	0.235	0.235	0.000	0.000	0.000	0.000
68	A	72	VAL	0	-0.068	-0.048	9.912	0.070	0.070	0.000	0.000	0.000	0.000
69	A	73	ILE	0	0.011	0.024	4.940	-0.257	-0.257	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.037	0.013	5.135	-0.316	-0.253	-0.001	0.000	-0.061	0.000
71	A	75	LYS	1	0.827	0.909	6.637	0.407	0.407	0.000	0.000	0.000	0.000
72	A	76	ALA	0	-0.038	0.002	3.047	-1.368	-0.708	0.270	-0.330	-0.601	0.002
73	A	77	ALA	0	0.057	0.028	3.216	0.038	1.491	0.135	-0.734	-0.854	-0.005
74	A	78	PRO	0	0.063	0.023	2.242	-9.732	-9.978	4.491	-1.674	-2.570	-0.014
75	A	79	HIS	0	0.002	-0.002	3.112	0.180	0.271	0.019	0.282	-0.391	0.000
76	A	80	GLN	0	-0.043	-0.007	2.787	1.733	2.554	0.068	-0.236	-0.652	0.001
77	A	81	LYS	1	0.905	0.955	1.959	-8.423	-8.881	6.458	-2.779	-3.221	-0.036
78	A	82	ILE	0	0.033	0.001	2.985	1.128	2.429	0.106	-0.396	-1.011	0.000
79	A	83	PHE	0	0.010	0.008	4.908	0.803	0.791	-0.001	-0.007	0.021	0.000
80	A	84	LEU	0	-0.002	-0.004	7.175	-0.052	-0.052	0.000	0.000	0.000	0.000
81	A	85	ILE	0	-0.001	0.011	9.809	0.183	0.183	0.000	0.000	0.000	0.000
82	A	86	CYS	0	-0.019	0.004	13.546	0.025	0.025	0.000	0.000	0.000	0.000
83	A	87	ARG	1	0.905	0.928	16.047	0.241	0.241	0.000	0.000	0.000	0.000
84	A	88	THR	0	-0.025	-0.032	19.442	0.006	0.006	0.000	0.000	0.000	0.000
85	A	89	PRO	0	0.085	0.034	19.012	0.007	0.007	0.000	0.000	0.000	0.000
86	A	90	GLN	0	0.028	0.013	19.515	0.024	0.024	0.000	0.000	0.000	0.000
87	A	91	THR	0	-0.049	-0.021	15.647	0.029	0.029	0.000	0.000	0.000	0.000
88	A	92	VAL	0	0.035	0.009	13.924	0.040	0.040	0.000	0.000	0.000	0.000
89	A	93	ARG	1	0.828	0.904	15.325	-0.166	-0.166	0.000	0.000	0.000	0.000
90	A	94	LYS	1	0.964	0.988	17.486	0.007	0.007	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.006	-0.001	11.072	0.029	0.029	0.000	0.000	0.000	0.000
92	A	96	VAL	0	0.009	0.005	13.119	0.147	0.147	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.912	-0.955	14.470	0.430	0.430	0.000	0.000	0.000	0.000
94	A	98	GLY	0	-0.030	-0.007	14.947	0.002	0.002	0.000	0.000	0.000	0.000
95	A	99	GLY	0	-0.027	-0.010	13.384	0.034	0.034	0.000	0.000	0.000	0.000
96	A	100	ILE	0	-0.062	-0.028	7.567	0.311	0.311	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.807	-0.883	7.941	2.616	2.616	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.042	-0.016	7.535	0.631	0.631	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.851	0.902	6.783	-2.542	-2.542	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.830	-0.911	9.750	0.326	0.326	0.000	0.000	0.000	0.000
101	A	105	VAL	0	-0.042	-0.033	11.252	-0.060	-0.060	0.000	0.000	0.000	0.000
102	A	106	ASN	0	-0.009	0.010	14.082	-0.060	-0.060	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.019	-0.031	16.257	-0.041	-0.041	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.083	0.033	19.670	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	109	ASN	0	-0.040	-0.030	21.070	0.025	0.025	0.000	0.000	0.000	0.000
106	A	110	MET	0	-0.024	0.011	23.226	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	111	HIS	0	0.047	0.013	25.591	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	112	PHE	0	0.004	0.002	28.894	0.009	0.009	0.000	0.000	0.000	0.000
109	A	113	SER	0	0.026	0.011	32.240	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	114	GLU	-1	-0.906	-0.955	33.812	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	115	GLY	0	0.005	0.006	35.668	0.004	0.004	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.735	0.871	28.494	0.015	0.015	0.000	0.000	0.000	0.000
113	A	117	LYS	1	0.944	0.962	32.943	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	118	GLN	0	-0.018	0.007	31.780	0.005	0.005	0.000	0.000	0.000	0.000
115	A	119	ILE	0	-0.054	-0.039	26.335	0.011	0.011	0.000	0.000	0.000	0.000
116	A	120	SER	0	-0.002	-0.027	27.058	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	121	SER	0	0.015	0.006	29.078	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	122	LYS	1	0.775	0.856	25.742	0.181	0.181	0.000	0.000	0.000	0.000
119	A	123	VAL	0	0.026	0.013	24.525	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	124	TYR	0	-0.019	-0.019	27.299	0.012	0.012	0.000	0.000	0.000	0.000
121	A	125	VAL	0	-0.025	-0.013	26.618	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	126	ASP	-1	-0.740	-0.863	29.168	0.034	0.034	0.000	0.000	0.000	0.000
123	A	127	ASP	-1	-0.853	-0.945	29.514	0.088	0.088	0.000	0.000	0.000	0.000
124	A	128	GLN	0	-0.064	-0.018	25.722	0.016	0.016	0.000	0.000	0.000	0.000
125	A	129	ASP	-1	-0.751	-0.875	25.264	0.045	0.045	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.051	-0.029	24.714	0.024	0.024	0.000	0.000	0.000	0.000
127	A	131	THR	0	-0.022	-0.024	25.732	0.029	0.029	0.000	0.000	0.000	0.000
128	A	132	ASP	-1	-0.799	-0.896	21.909	0.207	0.207	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.027	-0.015	20.359	0.045	0.045	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.892	0.937	21.005	-0.115	-0.115	0.000	0.000	0.000	0.000
131	A	135	PHE	0	0.008	0.011	19.010	0.041	0.041	0.000	0.000	0.000	0.000
132	A	136	ILE	0	-0.003	-0.005	16.048	0.061	0.061	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.912	0.957	17.549	-0.192	-0.192	0.000	0.000	0.000	0.000
134	A	138	GLN	0	-0.034	-0.011	19.090	0.047	0.047	0.000	0.000	0.000	0.000
135	A	139	ARG	1	0.871	0.950	16.569	-0.652	-0.652	0.000	0.000	0.000	0.000
136	A	140	GLY	0	-0.007	-0.001	15.899	0.127	0.127	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.050	-0.003	12.645	0.058	0.058	0.000	0.000	0.000	0.000
138	A	142	ASN	0	-0.049	-0.037	13.729	-0.154	-0.154	0.000	0.000	0.000	0.000
139	A	143	VAL	0	0.003	0.001	14.862	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	144	PHE	0	-0.013	-0.020	14.151	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	145	ILE	0	0.030	0.021	18.879	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	146	GLN	0	-0.009	-0.026	18.294	0.013	0.013	0.000	0.000	0.000	0.000
143	A	147	ASP	-1	-0.794	-0.858	20.413	-0.230	-0.230	0.000	0.000	0.000	0.000
144	A	148	VAL	0	-0.007	-0.010	20.270	-0.058	-0.058	0.000	0.000	0.000	0.000
145	A	149	PRO	0	0.014	-0.003	17.230	0.046	0.046	0.000	0.000	0.000	0.000
146	A	150	GLY	0	-0.003	0.000	19.691	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	151	ASP	-1	-0.835	-0.894	22.237	-0.135	-0.135	0.000	0.000	0.000	0.000
148	A	152	GLN	0	-0.030	-0.018	22.605	0.017	0.017	0.000	0.000	0.000	0.000
149	A	153	LYS	1	0.865	0.956	15.407	-0.060	-0.060	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.824	-0.876	22.323	0.003	0.003	0.000	0.000	0.000	0.000
151	A	155	GLN	0	0.007	-0.004	20.205	0.031	0.031	0.000	0.000	0.000	0.000
152	A	156	ILE	0	0.007	0.007	21.764	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	157	PRO	0	0.035	0.026	24.825	0.025	0.025	0.000	0.000	0.000	0.000

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