FMO DATABASE

FMODB ID: 392NL

Calculation Name: 4E2A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E2A

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DT67

Base Structure: X-ray

Registration Date: 2023-09-20

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	170
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1804966.599005
FMO2-HF: Nuclear repulsion	1737409.9485
FMO2-HF: Total energy	-67556.650505
FMO2-MP2: Total energy	-67759.329005

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:GLN)

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

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.
-3.149	1.888	1.432	-2.367	-4.101	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : -0.002

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	GLU	-1	-0.921	-0.949	3.795	2.363	4.108	-0.034	-0.725	-0.985	0.000
4	A	6	ILE	0	-0.009	-0.007	6.826	-0.511	-0.511	0.000	0.000	0.000	0.000
5	A	7	ARG	1	0.819	0.913	10.463	-1.257	-1.257	0.000	0.000	0.000	0.000
6	A	8	LYS	1	0.945	0.975	13.198	-0.683	-0.683	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.031	-0.004	15.743	0.074	0.074	0.000	0.000	0.000	0.000
8	A	10	ASN	0	-0.028	-0.018	15.634	-0.079	-0.079	0.000	0.000	0.000	0.000
9	A	11	GLN	0	-0.024	-0.040	18.705	-0.045	-0.045	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.925	-0.955	19.350	0.516	0.516	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.766	-0.872	14.896	0.845	0.845	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.015	0.022	19.339	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.033	-0.003	22.010	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.042	-0.005	14.151	-0.038	-0.038	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.038	0.008	18.527	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	18	GLN	0	-0.007	-0.004	19.419	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.948	0.978	17.952	-0.182	-0.182	0.000	0.000	0.000	0.000
18	A	20	ILE	0	-0.029	-0.004	14.214	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.031	0.024	18.249	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.009	0.002	21.096	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.107	-0.050	17.626	0.003	0.003	0.000	0.000	0.000	0.000
22	A	24	THR	0	0.001	-0.020	17.529	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	25	PHE	0	0.044	0.041	20.386	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.974	0.983	23.778	-0.089	-0.089	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.871	-0.956	18.705	0.027	0.027	0.000	0.000	0.000	0.000
26	A	28	THR	0	-0.110	-0.046	22.174	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	29	PHE	0	0.027	0.008	24.225	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.012	-0.005	27.085	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	31	PHE	0	-0.070	-0.032	25.992	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.921	-0.948	30.099	0.008	0.008	0.000	0.000	0.000	0.000
31	A	33	ASN	0	-0.077	-0.043	31.170	0.007	0.007	0.000	0.000	0.000	0.000
32	A	34	THR	0	0.018	0.008	33.111	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.015	-0.018	32.267	0.006	0.006	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.930	-0.959	33.119	0.052	0.052	0.000	0.000	0.000	0.000
35	A	37	GLN	0	0.034	0.022	34.797	0.004	0.004	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.026	-0.004	28.450	0.008	0.008	0.000	0.000	0.000	0.000
37	A	39	GLN	0	-0.066	-0.039	30.832	0.006	0.006	0.000	0.000	0.000	0.000
38	A	40	ASN	0	0.045	0.021	32.497	0.009	0.009	0.000	0.000	0.000	0.000
39	A	41	PHE	0	0.030	0.031	27.468	0.008	0.008	0.000	0.000	0.000	0.000
40	A	42	PHE	0	-0.051	-0.040	26.445	0.012	0.012	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.879	-0.944	29.855	0.111	0.111	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.991	-0.981	32.722	0.125	0.125	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.024	-0.016	29.056	0.010	0.010	0.000	0.000	0.000	0.000
44	A	46	TYR	0	-0.066	-0.036	24.370	0.025	0.025	0.000	0.000	0.000	0.000
45	A	47	THR	0	0.092	0.050	27.266	0.007	0.007	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.020	-0.014	25.396	0.014	0.014	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.003	-0.002	28.216	0.016	0.016	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.063	0.040	29.412	0.008	0.008	0.000	0.000	0.000	0.000
49	A	51	LEU	0	0.019	0.006	23.830	0.013	0.013	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.828	0.925	26.167	-0.278	-0.278	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.016	-0.015	27.876	0.012	0.012	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.846	-0.924	26.022	0.276	0.276	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.070	-0.037	21.473	0.023	0.023	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.830	-0.908	25.121	0.328	0.328	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.869	-0.880	28.006	0.261	0.261	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.900	0.932	27.520	-0.286	-0.286	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.866	-0.916	28.565	0.248	0.248	0.000	0.000	0.000	0.000
58	A	60	SER	0	0.039	0.013	25.731	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.867	-0.915	20.871	0.564	0.564	0.000	0.000	0.000	0.000
60	A	62	THR	0	0.015	0.004	19.040	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	63	TYR	0	-0.081	-0.074	14.872	0.080	0.080	0.000	0.000	0.000	0.000
62	A	64	PHE	0	0.019	0.007	12.172	-0.097	-0.097	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.005	0.000	8.570	0.127	0.127	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.002	0.003	7.385	-0.249	-0.249	0.000	0.000	0.000	0.000
65	A	67	MET	0	-0.028	-0.029	3.398	-0.566	-0.015	0.578	-0.304	-0.826	0.000
66	A	68	SER	0	0.006	0.004	2.265	-2.669	-0.182	0.871	-1.300	-2.057	-0.005
67	A	69	GLY	0	0.016	0.012	3.678	-0.987	-0.733	0.017	-0.038	-0.233	0.000
68	A	70	LYS	1	0.923	0.963	6.678	-0.418	-0.418	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.020	0.010	8.215	0.038	0.038	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.004	-0.002	8.735	-0.150	-0.150	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.018	-0.015	10.714	-0.122	-0.122	0.000	0.000	0.000	0.000
72	A	74	PHE	0	-0.031	-0.008	13.669	0.102	0.102	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.007	0.011	16.151	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.809	0.908	18.364	-0.264	-0.264	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.018	-0.017	21.221	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	78	ASN	0	0.033	0.029	23.649	0.025	0.025	0.000	0.000	0.000	0.000
77	A	79	TRP	0	0.029	0.016	24.597	0.007	0.007	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.058	0.043	29.911	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.085	-0.061	33.461	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	82	SER	0	0.009	-0.030	30.256	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.120	-0.049	30.768	0.008	0.008	0.000	0.000	0.000	0.000
82	A	84	THR	0	-0.078	-0.074	30.278	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.948	-0.971	33.004	0.130	0.130	0.000	0.000	0.000	0.000
84	A	86	GLN	0	-0.051	-0.025	35.065	0.008	0.008	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.004	-0.004	35.077	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.072	-0.039	33.301	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.920	-0.951	36.663	0.148	0.148	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.906	-0.956	34.356	0.207	0.207	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.018	-0.008	31.721	0.009	0.009	0.000	0.000	0.000	0.000
90	A	92	PHE	0	0.037	0.009	22.711	0.012	0.012	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.762	-0.852	27.563	0.222	0.222	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.031	-0.026	21.849	0.032	0.032	0.000	0.000	0.000	0.000
93	A	95	GLN	0	0.066	0.060	24.504	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.856	0.920	22.146	-0.278	-0.278	0.000	0.000	0.000	0.000
95	A	97	LEU	0	0.014	0.002	16.157	0.044	0.044	0.000	0.000	0.000	0.000
96	A	98	TYR	0	-0.007	0.019	18.036	-0.052	-0.052	0.000	0.000	0.000	0.000
97	A	99	ILE	0	-0.038	-0.022	12.190	0.062	0.062	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.030	0.006	13.014	-0.061	-0.061	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.950	0.972	14.195	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.036	-0.008	13.504	-0.037	-0.037	0.000	0.000	0.000	0.000
101	A	103	TYR	0	-0.019	-0.016	7.322	-0.091	-0.091	0.000	0.000	0.000	0.000
102	A	104	GLN	0	-0.024	-0.017	10.888	0.018	0.018	0.000	0.000	0.000	0.000
103	A	105	GLY	0	-0.018	-0.013	12.934	-0.073	-0.073	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.001	0.002	7.491	-0.065	-0.065	0.000	0.000	0.000	0.000
105	A	107	GLY	0	-0.003	0.003	9.131	0.032	0.032	0.000	0.000	0.000	0.000
106	A	108	LEU	0	0.024	0.007	6.310	0.128	0.128	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.037	0.019	10.368	0.096	0.096	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.937	0.980	13.722	-0.244	-0.244	0.000	0.000	0.000	0.000
109	A	111	GLN	0	0.035	0.024	6.845	-0.249	-0.249	0.000	0.000	0.000	0.000
110	A	112	LEU	0	0.020	0.005	12.082	0.075	0.075	0.000	0.000	0.000	0.000
111	A	113	PHE	0	0.012	0.001	13.875	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.846	-0.914	14.639	0.451	0.451	0.000	0.000	0.000	0.000
113	A	115	PHE	0	-0.006	0.001	13.575	0.011	0.011	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.005	-0.006	15.626	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.050	-0.024	18.928	-0.038	-0.038	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.865	-0.929	17.654	0.512	0.512	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.870	0.940	18.191	-0.630	-0.630	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.023	0.021	20.707	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	121	GLN	0	-0.012	0.021	22.914	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	122	ILE	0	-0.061	-0.036	19.956	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.093	-0.064	24.040	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	124	GLY	0	-0.028	-0.008	26.457	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.043	-0.006	28.666	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	126	SER	0	0.014	0.000	30.461	0.002	0.002	0.000	0.000	0.000	0.000
125	A	127	TRP	0	-0.038	-0.009	30.703	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.017	0.022	24.568	0.015	0.015	0.000	0.000	0.000	0.000
127	A	129	TRP	0	-0.039	-0.037	28.020	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	130	LEU	0	0.009	0.006	24.822	0.020	0.020	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.056	0.031	28.478	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.065	-0.036	28.706	0.006	0.006	0.000	0.000	0.000	0.000
131	A	133	TRP	0	0.033	0.016	30.338	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.872	-0.934	32.573	0.065	0.065	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.940	0.961	34.478	-0.054	-0.054	0.000	0.000	0.000	0.000
134	A	136	ASN	0	-0.030	-0.004	26.560	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	137	VAL	0	0.092	0.028	29.921	0.009	0.009	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.954	0.983	22.168	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	139	ALA	0	0.000	-0.005	25.398	0.007	0.007	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.001	0.002	26.428	0.012	0.012	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.018	-0.006	28.099	0.007	0.007	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.068	-0.026	20.724	0.003	0.003	0.000	0.000	0.000	0.000
141	A	143	TYR	0	0.074	0.020	22.939	0.008	0.008	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.049	0.034	25.820	0.012	0.012	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.881	0.942	22.869	-0.109	-0.109	0.000	0.000	0.000	0.000
144	A	146	TYR	0	-0.137	-0.093	17.805	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.008	0.000	24.468	0.017	0.017	0.000	0.000	0.000	0.000
146	A	148	PHE	0	-0.041	-0.013	24.103	0.003	0.003	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.932	-0.968	29.152	0.123	0.123	0.000	0.000	0.000	0.000
148	A	150	GLN	0	-0.039	-0.023	32.881	0.005	0.005	0.000	0.000	0.000	0.000
149	A	151	PHE	0	-0.051	-0.032	33.207	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	152	SER	0	0.006	0.000	37.151	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.975	0.981	37.475	-0.077	-0.077	0.000	0.000	0.000	0.000
152	A	154	HIS	0	0.074	0.051	38.028	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.006	-0.002	39.096	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	156	PHE	0	-0.010	0.012	36.558	0.000	0.000	0.000	0.000	0.000	0.000
155	A	157	PHE	0	-0.001	-0.015	42.314	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	158	VAL	0	0.052	0.031	39.161	0.003	0.003	0.000	0.000	0.000	0.000
157	A	159	GLY	0	-0.008	-0.007	42.581	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	160	ASN	0	-0.029	-0.026	45.489	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.900	0.969	39.630	-0.044	-0.044	0.000	0.000	0.000	0.000
160	A	162	VAL	0	0.012	0.010	43.032	0.004	0.004	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.878	-0.948	38.019	0.057	0.057	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.018	-0.016	38.324	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.853	-0.920	33.699	0.112	0.112	0.000	0.000	0.000	0.000
164	A	166	TRP	0	-0.094	-0.068	33.938	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.025	0.028	32.923	0.008	0.008	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.025	-0.032	28.981	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	169	LYS	1	0.945	0.984	30.461	-0.133	-0.133	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.955	0.989	24.311	-0.296	-0.296	0.000	0.000	0.000	0.000
169	A	171	SER	0	0.034	-0.001	29.494	0.006	0.006	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.072	-0.021	26.167	0.012	0.012	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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