FMO DATABASE

FMODB ID: G5GQ1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1495815.730397
FMO2-HF: Nuclear repulsion	1436561.292252
FMO2-HF: Total energy	-59254.438145
FMO2-MP2: Total energy	-59429.626827

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.
-14.204	-12.975	17.632	-8.421	-10.435	-0.059

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 : -0.025 / q_NPA : -0.035

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	-0.025	-0.003	3.771	0.082	1.785	-0.019	-0.708	-0.976	0.002
4	A	8	LEU	0	-0.015	-0.004	6.072	0.616	0.616	0.000	0.000	0.000	0.000
5	A	9	THR	0	0.019	0.017	8.983	-0.270	-0.270	0.000	0.000	0.000	0.000
6	A	10	ARG	1	0.823	0.921	11.364	0.447	0.447	0.000	0.000	0.000	0.000
7	A	11	ILE	0	-0.038	-0.011	14.815	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	12	ASP	-1	-0.707	-0.851	17.773	-0.319	-0.319	0.000	0.000	0.000	0.000
9	A	13	ASN	0	-0.005	-0.017	20.048	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.871	0.942	22.373	0.268	0.268	0.000	0.000	0.000	0.000
11	A	15	LEU	0	-0.003	-0.003	17.369	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	16	VAL	0	0.038	0.008	15.787	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	17	HIS	0	-0.080	-0.050	17.950	0.010	0.010	0.000	0.000	0.000	0.000
14	A	18	GLY	0	0.041	0.024	21.308	0.017	0.017	0.000	0.000	0.000	0.000
15	A	19	GLN	0	0.073	0.006	20.547	-0.076	-0.076	0.000	0.000	0.000	0.000
16	A	20	VAL	0	0.014	0.028	19.508	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.050	0.024	16.857	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.022	0.005	16.091	-0.130	-0.130	0.000	0.000	0.000	0.000
19	A	23	THR	0	-0.008	-0.014	17.064	-0.078	-0.078	0.000	0.000	0.000	0.000
20	A	24	TRP	0	-0.035	-0.022	14.463	-0.042	-0.042	0.000	0.000	0.000	0.000
21	A	25	THR	0	-0.018	-0.017	11.788	-0.138	-0.138	0.000	0.000	0.000	0.000
22	A	26	SER	0	-0.031	-0.012	12.380	-0.195	-0.195	0.000	0.000	0.000	0.000
23	A	27	THR	0	-0.026	-0.016	14.278	0.002	0.002	0.000	0.000	0.000	0.000
24	A	28	ILE	0	-0.072	-0.034	9.510	0.052	0.052	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.013	0.018	9.606	-0.162	-0.162	0.000	0.000	0.000	0.000
26	A	30	ALA	0	-0.042	-0.010	7.676	-0.489	-0.489	0.000	0.000	0.000	0.000
27	A	31	ASN	0	-0.019	-0.024	6.620	-0.311	-0.311	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.058	-0.023	6.090	0.349	0.349	0.000	0.000	0.000	0.000
29	A	33	LEU	0	0.047	0.032	7.687	-0.343	-0.343	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.038	-0.025	7.596	0.073	0.073	0.000	0.000	0.000	0.000
31	A	35	VAL	0	0.018	0.003	10.234	0.155	0.155	0.000	0.000	0.000	0.000
32	A	36	VAL	0	-0.010	-0.007	11.535	0.043	0.043	0.000	0.000	0.000	0.000
33	A	37	ASP	-1	-0.750	-0.892	14.241	-0.146	-0.146	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.813	-0.912	18.008	-0.079	-0.079	0.000	0.000	0.000	0.000
35	A	39	VAL	0	-0.034	-0.008	20.461	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.014	-0.003	19.489	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.067	-0.021	17.694	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	42	ASN	0	-0.022	-0.025	19.545	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.832	-0.886	22.912	-0.191	-0.191	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.879	-0.949	22.467	-0.335	-0.335	0.000	0.000	0.000	0.000
41	A	45	ILE	0	0.029	0.028	23.620	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.149	-0.097	23.862	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.042	-0.025	19.677	-0.064	-0.064	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.948	0.986	21.230	0.290	0.290	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.013	-0.008	23.244	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	50	MET	0	0.010	0.004	18.528	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.038	0.020	18.754	-0.078	-0.078	0.000	0.000	0.000	0.000
48	A	52	ILE	0	0.019	0.018	19.827	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	53	THR	0	-0.056	-0.010	18.938	0.006	0.006	0.000	0.000	0.000	0.000
50	A	54	ALA	0	-0.009	-0.012	15.794	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.936	-0.967	17.550	-0.807	-0.807	0.000	0.000	0.000	0.000
52	A	56	THR	0	-0.091	-0.052	19.724	0.025	0.025	0.000	0.000	0.000	0.000
53	A	57	TYR	0	-0.052	-0.046	18.468	0.035	0.035	0.000	0.000	0.000	0.000
54	A	58	GLY	0	0.004	0.036	17.015	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	59	PHE	0	-0.035	-0.009	12.187	-0.139	-0.139	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.007	0.004	11.438	0.161	0.161	0.000	0.000	0.000	0.000
57	A	61	ILE	0	0.011	-0.002	11.879	-0.128	-0.128	0.000	0.000	0.000	0.000
58	A	62	ARG	1	0.852	0.928	10.296	1.728	1.728	0.000	0.000	0.000	0.000
59	A	63	PHE	0	0.090	0.045	12.965	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	64	PHE	0	-0.019	-0.009	9.846	0.004	0.004	0.000	0.000	0.000	0.000
61	A	65	THR	0	0.122	0.059	14.770	0.020	0.020	0.000	0.000	0.000	0.000
62	A	66	ILE	0	-0.002	-0.011	14.912	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.914	-0.949	14.538	0.198	0.198	0.000	0.000	0.000	0.000
64	A	68	LYS	1	0.941	0.978	13.377	0.504	0.504	0.000	0.000	0.000	0.000
65	A	69	THR	0	-0.019	-0.032	9.612	-0.062	-0.062	0.000	0.000	0.000	0.000
66	A	70	ILE	0	0.015	0.007	10.098	0.156	0.156	0.000	0.000	0.000	0.000
67	A	71	ASN	0	0.002	0.018	11.465	0.269	0.269	0.000	0.000	0.000	0.000
68	A	72	VAL	0	-0.094	-0.064	9.693	0.092	0.092	0.000	0.000	0.000	0.000
69	A	73	ILE	0	0.004	0.017	5.017	-0.149	-0.149	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.042	0.016	5.165	0.014	0.066	-0.001	0.000	-0.051	0.000
71	A	75	LYS	1	0.862	0.933	6.254	0.231	0.231	0.000	0.000	0.000	0.000
72	A	76	ALA	0	-0.038	-0.001	3.260	-1.586	-0.913	0.266	-0.344	-0.594	0.002
73	A	77	ALA	0	0.061	0.031	3.290	1.047	2.472	0.089	-0.684	-0.829	-0.004
74	A	78	PRO	0	0.052	0.015	2.190	-10.844	-10.485	3.660	-1.663	-2.355	-0.018
75	A	79	HIS	0	-0.017	-0.012	3.265	-0.647	-0.357	0.016	0.072	-0.378	0.000
76	A	80	GLN	0	-0.044	-0.008	2.988	1.369	2.423	0.049	-0.390	-0.712	0.000
77	A	81	LYS	1	0.943	0.988	1.757	-8.154	-13.840	13.172	-4.210	-3.276	-0.042
78	A	82	ILE	0	0.034	0.003	2.528	1.388	2.753	0.401	-0.488	-1.278	0.001
79	A	83	PHE	0	0.011	0.012	4.854	0.812	0.806	-0.001	-0.006	0.014	0.000
80	A	84	LEU	0	0.008	-0.002	7.228	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	85	ILE	0	0.007	0.011	9.682	0.171	0.171	0.000	0.000	0.000	0.000
82	A	86	CYS	0	-0.015	0.008	13.273	0.056	0.056	0.000	0.000	0.000	0.000
83	A	87	ARG	1	0.897	0.930	15.910	0.204	0.204	0.000	0.000	0.000	0.000
84	A	88	THR	0	-0.006	-0.011	19.346	0.005	0.005	0.000	0.000	0.000	0.000
85	A	89	PRO	0	0.092	0.026	18.923	0.009	0.009	0.000	0.000	0.000	0.000
86	A	90	GLN	0	-0.025	-0.016	19.416	0.026	0.026	0.000	0.000	0.000	0.000
87	A	91	THR	0	-0.044	-0.018	15.535	0.040	0.040	0.000	0.000	0.000	0.000
88	A	92	VAL	0	0.036	0.009	13.879	0.047	0.047	0.000	0.000	0.000	0.000
89	A	93	ARG	1	0.839	0.914	15.225	-0.184	-0.184	0.000	0.000	0.000	0.000
90	A	94	LYS	1	0.977	0.993	17.390	-0.046	-0.046	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.009	-0.005	10.889	0.041	0.041	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.001	0.003	13.032	0.157	0.157	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.916	-0.959	14.369	0.466	0.466	0.000	0.000	0.000	0.000
94	A	98	GLY	0	-0.040	-0.011	14.885	0.003	0.003	0.000	0.000	0.000	0.000
95	A	99	GLY	0	-0.027	-0.011	13.306	0.058	0.058	0.000	0.000	0.000	0.000
96	A	100	ILE	0	-0.060	-0.026	7.486	0.339	0.339	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.877	-0.939	7.808	2.604	2.604	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.041	-0.017	7.535	0.600	0.600	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.920	0.956	6.977	-2.432	-2.432	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.843	-0.918	9.855	0.292	0.292	0.000	0.000	0.000	0.000
101	A	105	VAL	0	-0.041	-0.033	11.371	-0.058	-0.058	0.000	0.000	0.000	0.000
102	A	106	ASN	0	-0.010	0.015	14.201	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.017	-0.030	16.371	-0.036	-0.036	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.079	0.031	19.670	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	109	ASN	0	-0.062	-0.030	21.070	0.025	0.025	0.000	0.000	0.000	0.000
106	A	110	MET	0	-0.035	0.001	23.151	0.001	0.001	0.000	0.000	0.000	0.000
107	A	111	HIS	0	0.037	-0.003	25.456	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	112	PHE	0	0.012	0.009	28.762	0.011	0.011	0.000	0.000	0.000	0.000
109	A	113	SER	0	-0.013	-0.009	31.402	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	114	GLU	-1	-0.880	-0.948	33.671	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	115	GLY	0	0.006	0.010	35.577	0.005	0.005	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.778	0.910	27.988	0.015	0.015	0.000	0.000	0.000	0.000
113	A	117	LYS	1	0.950	0.963	32.849	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	118	GLN	0	-0.040	-0.004	31.822	0.007	0.007	0.000	0.000	0.000	0.000
115	A	119	ILE	0	-0.047	-0.037	26.433	0.010	0.010	0.000	0.000	0.000	0.000
116	A	120	SER	0	0.016	-0.012	27.179	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	121	SER	0	0.018	0.005	29.191	0.000	0.000	0.000	0.000	0.000	0.000
118	A	122	LYS	1	0.829	0.902	26.047	0.192	0.192	0.000	0.000	0.000	0.000
119	A	123	VAL	0	0.030	0.023	24.483	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	124	TYR	0	-0.012	-0.011	27.299	0.016	0.016	0.000	0.000	0.000	0.000
121	A	125	VAL	0	-0.039	-0.021	26.551	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	126	ASP	-1	-0.756	-0.884	29.065	0.046	0.046	0.000	0.000	0.000	0.000
123	A	127	ASP	-1	-0.862	-0.949	29.408	0.089	0.089	0.000	0.000	0.000	0.000
124	A	128	GLN	0	-0.055	-0.019	25.977	0.012	0.012	0.000	0.000	0.000	0.000
125	A	129	ASP	-1	-0.744	-0.871	25.161	0.056	0.056	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.054	-0.032	24.605	0.023	0.023	0.000	0.000	0.000	0.000
127	A	131	THR	0	-0.028	-0.016	25.663	0.029	0.029	0.000	0.000	0.000	0.000
128	A	132	ASP	-1	-0.792	-0.898	21.780	0.220	0.220	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.020	-0.010	20.227	0.045	0.045	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.897	0.941	21.086	-0.116	-0.116	0.000	0.000	0.000	0.000
131	A	135	PHE	0	0.008	0.011	18.674	0.038	0.038	0.000	0.000	0.000	0.000
132	A	136	ILE	0	0.002	-0.003	15.969	0.059	0.059	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.949	0.974	17.618	-0.179	-0.179	0.000	0.000	0.000	0.000
134	A	138	GLN	0	-0.022	-0.010	19.197	0.050	0.050	0.000	0.000	0.000	0.000
135	A	139	ARG	1	0.871	0.954	16.606	-0.661	-0.661	0.000	0.000	0.000	0.000
136	A	140	GLY	0	-0.006	-0.001	15.975	0.125	0.125	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.047	-0.002	12.783	0.050	0.050	0.000	0.000	0.000	0.000
138	A	142	ASN	0	-0.051	-0.031	13.838	-0.140	-0.140	0.000	0.000	0.000	0.000
139	A	143	VAL	0	-0.011	-0.007	14.977	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	144	PHE	0	-0.029	-0.025	14.342	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	145	ILE	0	0.027	0.019	18.993	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	146	GLN	0	-0.014	-0.026	18.314	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	147	ASP	-1	-0.825	-0.882	20.413	-0.262	-0.262	0.000	0.000	0.000	0.000
144	A	148	VAL	0	0.000	-0.004	20.276	-0.058	-0.058	0.000	0.000	0.000	0.000
145	A	149	PRO	0	0.008	-0.007	17.316	0.047	0.047	0.000	0.000	0.000	0.000
146	A	150	GLY	0	-0.002	-0.001	19.762	0.000	0.000	0.000	0.000	0.000	0.000
147	A	151	ASP	-1	-0.843	-0.905	22.310	-0.164	-0.164	0.000	0.000	0.000	0.000
148	A	152	GLN	0	-0.037	-0.022	22.692	0.014	0.014	0.000	0.000	0.000	0.000
149	A	153	LYS	1	0.909	0.967	15.887	0.030	0.030	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.845	-0.895	22.422	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	155	GLN	0	-0.012	-0.012	20.995	0.037	0.037	0.000	0.000	0.000	0.000
152	A	156	ILE	0	0.008	0.006	22.233	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	157	PRO	0	0.020	0.013	24.942	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)