FMO DATABASE

FMODB ID: MNVQZ

Calculation Name: 3EWI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EWI

Chain ID: A

ChEMBL ID:

UniProt ID: Q99KK2

Base Structure: X-ray

Registration Date: 2023-09-21

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	157
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1509598.692581
FMO2-HF: Nuclear repulsion	1448025.719373
FMO2-HF: Total energy	-61572.973208
FMO2-MP2: Total energy	-61747.486287

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:7:LYS)

Summations of interaction energy for fragment #1(A:7:LYS)

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.
-97.747	-95.153	23.678	-13.78	-12.491	-0.124

Interaction energy analysis for fragmet #1(A:7:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.838 / q_NPA : 0.897

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	9	ILE	0	0.003	0.009	3.217	-9.916	-6.729	0.049	-1.589	-1.646	-0.002
4	A	10	LYS	1	0.851	0.893	4.531	49.254	49.421	-0.001	-0.008	-0.158	0.000
5	A	11	LEU	0	0.011	0.016	7.063	3.776	3.776	0.000	0.000	0.000	0.000
6	A	12	LEU	0	-0.025	0.004	9.875	-0.713	-0.713	0.000	0.000	0.000	0.000
7	A	13	VAL	0	-0.001	0.009	12.529	1.210	1.210	0.000	0.000	0.000	0.000
8	A	14	CYS	0	-0.036	-0.016	15.329	0.061	0.061	0.000	0.000	0.000	0.000
9	A	15	ASN	0	0.035	-0.008	18.351	0.292	0.292	0.000	0.000	0.000	0.000
10	A	16	ILE	0	-0.017	-0.022	21.297	0.107	0.107	0.000	0.000	0.000	0.000
11	A	17	ASP	-1	-0.847	-0.914	24.526	-10.715	-10.715	0.000	0.000	0.000	0.000
12	A	18	GLY	0	0.012	0.008	26.191	-0.098	-0.098	0.000	0.000	0.000	0.000
13	A	19	CYS	0	-0.043	-0.011	19.992	-0.328	-0.328	0.000	0.000	0.000	0.000
14	A	20	LEU	0	0.027	0.029	23.009	0.013	0.013	0.000	0.000	0.000	0.000
15	A	21	THR	0	0.000	-0.003	24.184	0.351	0.351	0.000	0.000	0.000	0.000
16	A	22	ASN	0	0.022	-0.015	26.986	-0.226	-0.226	0.000	0.000	0.000	0.000
17	A	23	GLY	0	0.008	-0.002	29.309	0.186	0.186	0.000	0.000	0.000	0.000
18	A	24	HIS	0	-0.103	-0.031	30.543	0.483	0.483	0.000	0.000	0.000	0.000
19	A	25	ILE	0	0.020	0.014	34.025	-0.153	-0.153	0.000	0.000	0.000	0.000
20	A	26	TYR	0	-0.022	-0.002	34.685	0.131	0.131	0.000	0.000	0.000	0.000
21	A	27	VAL	0	0.026	-0.013	39.418	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	28	SER	0	-0.028	-0.048	42.812	0.128	0.128	0.000	0.000	0.000	0.000
23	A	29	GLY	0	0.088	0.042	46.318	0.150	0.150	0.000	0.000	0.000	0.000
24	A	30	ASH	0	-0.064	-0.003	46.931	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	31	GLN	0	-0.019	0.000	41.356	0.054	0.054	0.000	0.000	0.000	0.000
26	A	32	LYS	1	0.952	0.993	39.574	8.029	8.029	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.958	-0.987	38.324	-8.212	-8.212	0.000	0.000	0.000	0.000
28	A	34	ILE	0	-0.033	-0.007	37.352	-0.164	-0.164	0.000	0.000	0.000	0.000
29	A	35	ILE	0	0.030	0.026	30.739	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	36	SER	0	-0.008	-0.006	32.549	0.044	0.044	0.000	0.000	0.000	0.000
31	A	37	TYR	0	0.040	0.014	27.555	-0.280	-0.280	0.000	0.000	0.000	0.000
32	A	38	ASP	-1	-0.789	-0.871	26.510	-10.800	-10.800	0.000	0.000	0.000	0.000
33	A	39	VAL	0	0.050	0.012	26.563	-0.478	-0.478	0.000	0.000	0.000	0.000
34	A	40	LYS	1	0.886	0.922	24.252	10.727	10.727	0.000	0.000	0.000	0.000
35	A	41	ASP	-1	-0.763	-0.879	22.150	-13.832	-13.832	0.000	0.000	0.000	0.000
36	A	42	ALA	0	0.010	0.008	21.970	-0.709	-0.709	0.000	0.000	0.000	0.000
37	A	43	ILE	0	-0.021	-0.019	22.755	-0.486	-0.486	0.000	0.000	0.000	0.000
38	A	44	GLY	0	0.029	0.013	19.819	-0.536	-0.536	0.000	0.000	0.000	0.000
39	A	45	ILE	0	0.014	0.004	18.166	-1.022	-1.022	0.000	0.000	0.000	0.000
40	A	46	SER	0	-0.030	-0.016	18.218	-1.011	-1.011	0.000	0.000	0.000	0.000
41	A	47	LEU	0	-0.050	-0.033	18.169	-0.369	-0.369	0.000	0.000	0.000	0.000
42	A	48	LEU	0	0.045	0.026	12.656	-0.816	-0.816	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.897	0.955	13.794	15.356	15.356	0.000	0.000	0.000	0.000
44	A	50	LYS	1	0.886	0.955	15.270	15.522	15.522	0.000	0.000	0.000	0.000
45	A	51	SER	0	-0.078	-0.040	12.575	-0.504	-0.504	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.013	0.005	11.121	-1.939	-1.939	0.000	0.000	0.000	0.000
47	A	53	ILE	0	-0.098	-0.040	9.159	-2.818	-2.818	0.000	0.000	0.000	0.000
48	A	54	GLU	-1	-0.791	-0.881	10.961	-17.943	-17.943	0.000	0.000	0.000	0.000
49	A	55	VAL	0	-0.023	-0.022	12.741	-0.849	-0.849	0.000	0.000	0.000	0.000
50	A	56	ARG	1	0.697	0.809	15.367	21.303	21.303	0.000	0.000	0.000	0.000
51	A	57	LEU	0	-0.022	-0.010	17.525	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	58	ILE	0	0.025	0.011	19.287	0.167	0.167	0.000	0.000	0.000	0.000
53	A	59	SER	0	0.042	0.010	21.914	0.254	0.254	0.000	0.000	0.000	0.000
54	A	60	GLU	-1	-0.834	-0.893	24.893	-10.843	-10.843	0.000	0.000	0.000	0.000
55	A	61	ARG	1	0.726	0.813	26.724	11.243	11.243	0.000	0.000	0.000	0.000
56	A	62	ALA	0	0.036	0.022	29.175	-0.281	-0.281	0.000	0.000	0.000	0.000
57	A	63	CYS	0	0.039	0.012	28.794	0.000	0.000	0.000	0.000	0.000	0.000
58	A	64	SER	0	0.006	0.011	30.893	-0.118	-0.118	0.000	0.000	0.000	0.000
59	A	65	LYS	1	1.074	1.023	29.093	10.551	10.551	0.000	0.000	0.000	0.000
60	A	66	GLN	0	-0.003	0.001	30.707	-0.052	-0.052	0.000	0.000	0.000	0.000
61	A	67	THR	0	0.056	0.023	31.852	0.106	0.106	0.000	0.000	0.000	0.000
62	A	68	LEU	0	0.050	0.036	25.238	0.031	0.031	0.000	0.000	0.000	0.000
63	A	69	SER	0	-0.056	-0.034	28.625	-0.184	-0.184	0.000	0.000	0.000	0.000
64	A	70	ALA	0	-0.038	-0.033	29.828	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	71	LEU	0	0.009	0.002	26.963	0.131	0.131	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.800	0.915	27.799	10.136	10.136	0.000	0.000	0.000	0.000
67	A	73	LEU	0	0.054	0.024	22.691	-0.173	-0.173	0.000	0.000	0.000	0.000
68	A	74	ASP	-1	-0.892	-0.926	21.699	-15.353	-15.353	0.000	0.000	0.000	0.000
69	A	75	CYS	0	0.012	0.021	19.874	-0.962	-0.962	0.000	0.000	0.000	0.000
70	A	76	LYS	1	0.886	0.952	18.502	15.244	15.244	0.000	0.000	0.000	0.000
71	A	77	THR	0	-0.007	-0.025	20.142	-0.323	-0.323	0.000	0.000	0.000	0.000
72	A	78	GLU	-1	-0.878	-0.919	21.566	-13.503	-13.503	0.000	0.000	0.000	0.000
73	A	79	VAL	0	-0.036	-0.029	23.827	-0.142	-0.142	0.000	0.000	0.000	0.000
74	A	80	SER	0	-0.061	-0.033	26.800	0.103	0.103	0.000	0.000	0.000	0.000
75	A	81	VAL	0	-0.018	-0.007	22.351	0.123	0.123	0.000	0.000	0.000	0.000
76	A	82	SER	0	0.027	0.006	25.565	0.101	0.101	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.854	-0.923	21.777	-13.602	-13.602	0.000	0.000	0.000	0.000
78	A	84	LYS	1	0.847	0.888	19.572	12.814	12.814	0.000	0.000	0.000	0.000
79	A	85	LEU	0	0.038	0.010	15.161	-0.984	-0.984	0.000	0.000	0.000	0.000
80	A	86	ALA	0	0.011	0.010	17.273	-1.089	-1.089	0.000	0.000	0.000	0.000
81	A	87	THR	0	-0.013	-0.002	18.832	-0.278	-0.278	0.000	0.000	0.000	0.000
82	A	88	VAL	0	-0.001	-0.005	13.251	-0.816	-0.816	0.000	0.000	0.000	0.000
83	A	89	ASP	-1	-0.792	-0.889	13.858	-22.417	-22.417	0.000	0.000	0.000	0.000
84	A	90	GLU	-1	-0.852	-0.915	14.425	-18.251	-18.251	0.000	0.000	0.000	0.000
85	A	91	TRP	0	0.033	-0.006	14.245	-0.603	-0.603	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.783	0.878	9.116	25.044	25.044	0.000	0.000	0.000	0.000
87	A	93	LYS	1	0.738	0.854	10.413	15.815	15.815	0.000	0.000	0.000	0.000
88	A	94	GLU	-1	-0.829	-0.868	12.616	-20.517	-20.517	0.000	0.000	0.000	0.000
89	A	95	MET	0	-0.058	-0.022	9.346	0.554	0.554	0.000	0.000	0.000	0.000
90	A	96	GLY	0	-0.017	0.004	9.087	-2.737	-2.737	0.000	0.000	0.000	0.000
91	A	97	LEU	0	-0.024	0.001	5.342	-5.015	-5.015	0.000	0.000	0.000	0.000
92	A	98	CYS	0	-0.046	-0.022	3.751	9.007	9.251	0.001	-0.026	-0.219	0.000
93	A	99	TRP	0	0.096	0.014	5.902	-0.986	-0.986	0.000	0.000	0.000	0.000
94	A	100	LYS	1	0.967	0.954	2.409	28.926	30.515	1.006	-0.757	-1.838	0.006
95	A	101	GLU	-1	-0.795	-0.856	1.676	-129.606	-132.644	22.619	-11.285	-8.295	-0.127
96	A	102	VAL	0	0.012	0.015	4.364	2.645	2.759	0.000	-0.029	-0.086	0.000
97	A	103	ALA	0	0.007	-0.002	7.807	0.758	0.758	0.000	0.000	0.000	0.000
98	A	104	TYR	0	-0.026	-0.057	9.846	0.828	0.828	0.000	0.000	0.000	0.000
99	A	105	LEU	0	-0.003	0.010	13.360	0.354	0.354	0.000	0.000	0.000	0.000
100	A	106	GLY	0	0.009	-0.017	16.267	0.343	0.343	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.007	-0.014	19.220	-0.350	-0.350	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.746	-0.828	22.335	-11.207	-11.207	0.000	0.000	0.000	0.000
103	A	109	VAL	0	0.090	0.016	22.943	-0.408	-0.408	0.000	0.000	0.000	0.000
104	A	110	SER	0	0.035	0.046	23.053	-0.593	-0.593	0.000	0.000	0.000	0.000
105	A	111	ASP	-1	-0.737	-0.837	19.119	-14.461	-14.461	0.000	0.000	0.000	0.000
106	A	112	GLU	-1	-0.839	-0.937	18.257	-13.185	-13.185	0.000	0.000	0.000	0.000
107	A	113	GLU	-1	-0.875	-0.941	17.892	-13.941	-13.941	0.000	0.000	0.000	0.000
108	A	114	CYS	0	-0.041	-0.012	14.955	-0.806	-0.806	0.000	0.000	0.000	0.000
109	A	115	LEU	0	-0.049	-0.017	13.482	-1.428	-1.428	0.000	0.000	0.000	0.000
110	A	116	LYS	1	0.842	0.916	13.435	12.908	12.908	0.000	0.000	0.000	0.000
111	A	117	ARG	1	0.860	0.960	11.444	19.896	19.896	0.000	0.000	0.000	0.000
112	A	118	VAL	0	-0.065	-0.031	9.109	-1.638	-1.638	0.000	0.000	0.000	0.000
113	A	119	GLY	0	-0.017	0.004	5.398	0.549	0.549	0.000	0.000	0.000	0.000
114	A	120	LEU	0	-0.053	-0.019	6.364	1.092	1.092	0.000	0.000	0.000	0.000
115	A	121	SER	0	0.029	0.023	8.176	0.424	0.424	0.000	0.000	0.000	0.000
116	A	122	ALA	0	0.010	-0.001	11.944	0.257	0.257	0.000	0.000	0.000	0.000
117	A	123	VAL	0	0.023	0.012	14.930	0.177	0.177	0.000	0.000	0.000	0.000
118	A	124	PRO	0	-0.004	-0.009	18.726	0.000	0.000	0.000	0.000	0.000	0.000
119	A	125	ALA	0	-0.016	-0.005	21.486	0.176	0.176	0.000	0.000	0.000	0.000
120	A	126	ASP	-1	-0.862	-0.928	23.934	-10.751	-10.751	0.000	0.000	0.000	0.000
121	A	127	ALA	0	-0.008	0.018	22.627	0.200	0.200	0.000	0.000	0.000	0.000
122	A	128	CYS	0	-0.053	-0.005	24.596	0.371	0.371	0.000	0.000	0.000	0.000
123	A	129	SER	0	0.043	-0.012	24.500	-0.389	-0.389	0.000	0.000	0.000	0.000
124	A	130	GLY	0	0.000	0.003	24.402	-0.141	-0.141	0.000	0.000	0.000	0.000
125	A	131	ALA	0	0.077	0.026	20.844	-0.337	-0.337	0.000	0.000	0.000	0.000
126	A	132	GLN	0	-0.054	-0.033	19.585	-0.518	-0.518	0.000	0.000	0.000	0.000
127	A	133	LYS	1	0.890	0.939	19.683	10.463	10.463	0.000	0.000	0.000	0.000
128	A	134	ALA	0	-0.037	0.006	18.013	-0.162	-0.162	0.000	0.000	0.000	0.000
129	A	135	VAL	0	-0.027	-0.002	14.659	-0.971	-0.971	0.000	0.000	0.000	0.000
130	A	136	GLY	0	-0.016	0.000	12.639	0.555	0.555	0.000	0.000	0.000	0.000
131	A	137	TYR	0	-0.095	-0.079	13.222	0.099	0.099	0.000	0.000	0.000	0.000
132	A	138	ILE	0	0.015	0.011	15.098	-0.109	-0.109	0.000	0.000	0.000	0.000
133	A	139	CYS	0	-0.066	-0.018	17.746	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	140	LYS	1	0.965	0.973	19.745	11.391	11.391	0.000	0.000	0.000	0.000
135	A	141	CYS	0	-0.121	-0.061	22.452	0.632	0.632	0.000	0.000	0.000	0.000
136	A	142	SER	0	0.049	0.028	23.085	-0.300	-0.300	0.000	0.000	0.000	0.000
137	A	143	GLY	0	0.014	-0.004	24.184	-0.338	-0.338	0.000	0.000	0.000	0.000
138	A	144	GLY	0	-0.045	-0.010	24.775	0.553	0.553	0.000	0.000	0.000	0.000
139	A	145	ARG	1	0.782	0.858	25.752	10.454	10.454	0.000	0.000	0.000	0.000
140	A	146	GLY	0	0.015	0.003	23.809	0.206	0.206	0.000	0.000	0.000	0.000
141	A	147	ALA	0	0.014	0.019	20.565	-0.454	-0.454	0.000	0.000	0.000	0.000
142	A	148	ILE	0	0.058	0.019	18.355	-0.782	-0.782	0.000	0.000	0.000	0.000
143	A	149	ARG	1	0.755	0.866	17.724	13.644	13.644	0.000	0.000	0.000	0.000
144	A	150	GLU	-1	-0.732	-0.835	18.123	-14.140	-14.140	0.000	0.000	0.000	0.000
145	A	151	PHE	0	0.040	0.007	11.295	-0.651	-0.651	0.000	0.000	0.000	0.000
146	A	152	ALA	0	0.001	-0.005	13.422	-1.268	-1.268	0.000	0.000	0.000	0.000
147	A	153	GLU	-1	-0.796	-0.888	13.802	-17.267	-17.267	0.000	0.000	0.000	0.000
148	A	154	HIS	0	0.002	0.010	11.186	-0.452	-0.452	0.000	0.000	0.000	0.000
149	A	155	ILE	0	-0.008	-0.016	8.784	-1.440	-1.440	0.000	0.000	0.000	0.000
150	A	156	PHE	0	-0.041	-0.029	9.394	-2.234	-2.234	0.000	0.000	0.000	0.000
151	A	157	LEU	0	0.021	0.010	11.169	-0.557	-0.557	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.059	-0.037	6.279	0.122	0.122	0.000	0.000	0.000	0.000
153	A	159	ILE	0	-0.027	0.008	6.761	-1.477	-1.477	0.000	0.000	0.000	0.000
154	A	160	GLU	-1	-0.922	-0.969	7.798	-20.847	-20.847	0.000	0.000	0.000	0.000
155	A	161	LYS	1	0.879	0.958	7.937	23.034	23.034	0.000	0.000	0.000	0.000
156	A	162	VAL	0	-0.084	-0.038	3.578	0.085	0.416	0.004	-0.086	-0.249	-0.001
157	A	163	ASN	0	-0.057	-0.006	6.629	-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:7:LYS)