FMO DATABASE

FMODB ID: 5JJQZ

Calculation Name: 5EO4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EO4

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

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	155
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1572505.236956
FMO2-HF: Nuclear repulsion	1508693.883856
FMO2-HF: Total energy	-63811.3531
FMO2-MP2: Total energy	-63997.800544

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:1:MET)

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

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.
0.778	2.359	-0.014	-0.68	-0.887	0

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.017

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].
3	A	3	LYS	1	0.849	0.927	3.843	0.848	2.429	-0.014	-0.680	-0.887
4	A	4	GLN	0	-0.057	-0.038	5.455	0.185	0.185	0.000	0.000	0.000
5	A	5	LEU	0	0.041	0.019	9.001	-0.017	-0.017	0.000	0.000	0.000
6	A	6	PHE	0	-0.003	-0.010	12.471	0.020	0.020	0.000	0.000	0.000
7	A	7	THR	0	-0.021	-0.016	15.729	-0.010	-0.010	0.000	0.000	0.000
8	A	8	HIS	0	-0.032	-0.016	18.484	0.013	0.013	0.000	0.000	0.000
9	A	9	THR	0	0.009	-0.002	22.156	-0.004	-0.004	0.000	0.000	0.000
10	A	10	GLN	0	-0.030	-0.003	24.398	0.005	0.005	0.000	0.000	0.000
11	A	11	THR	0	0.021	0.004	28.196	-0.001	-0.001	0.000	0.000	0.000
12	A	12	VAL	0	-0.016	0.008	31.351	0.001	0.001	0.000	0.000	0.000
13	A	13	THR	0	0.019	0.007	33.979	0.000	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.049	-0.015	37.131	-0.001	-0.001	0.000	0.000	0.000
15	A	15	GLU	-1	-0.966	-0.975	39.513	0.009	0.009	0.000	0.000	0.000
16	A	16	PHE	0	-0.025	-0.014	32.920	0.000	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.062	-0.013	38.083	-0.001	-0.001	0.000	0.000	0.000
18	A	18	ASP	-1	-0.757	-0.873	40.438	0.002	0.002	0.000	0.000	0.000
19	A	19	HIS	0	-0.002	-0.023	42.785	0.000	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.133	-0.068	42.116	0.000	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.050	-0.023	42.647	0.000	0.000	0.000	0.000	0.000
22	A	22	HIS	1	0.869	0.935	37.438	-0.001	-0.001	0.000	0.000	0.000
23	A	23	MET	0	-0.057	-0.018	31.132	0.001	0.001	0.000	0.000	0.000
24	A	24	HIS	0	0.039	0.023	36.770	-0.001	-0.001	0.000	0.000	0.000
25	A	25	ASP	-1	-0.850	-0.924	35.842	0.002	0.002	0.000	0.000	0.000
26	A	26	ALA	0	0.021	-0.015	34.830	0.000	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.011	-0.010	34.953	0.001	0.001	0.000	0.000	0.000
28	A	28	TYR	0	0.008	0.006	29.877	0.001	0.001	0.000	0.000	0.000
29	A	29	ASN	0	-0.007	-0.017	30.256	0.000	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.020	-0.002	31.032	0.001	0.001	0.000	0.000	0.000
31	A	31	ILE	0	0.000	0.001	27.367	0.002	0.002	0.000	0.000	0.000
32	A	32	PHE	0	0.043	0.014	24.573	0.002	0.002	0.000	0.000	0.000
33	A	33	SER	0	0.004	0.009	26.253	0.003	0.003	0.000	0.000	0.000
34	A	34	ASP	-1	-0.809	-0.884	27.676	0.024	0.024	0.000	0.000	0.000
35	A	35	VAL	0	0.001	-0.002	22.029	0.005	0.005	0.000	0.000	0.000
36	A	36	VAL	0	0.047	0.020	23.018	0.005	0.005	0.000	0.000	0.000
37	A	37	ASN	0	-0.055	-0.035	23.640	0.007	0.007	0.000	0.000	0.000
38	A	38	ARG	1	0.848	0.911	23.165	-0.020	-0.020	0.000	0.000	0.000
39	A	39	PHE	0	0.009	0.033	15.791	0.010	0.010	0.000	0.000	0.000
40	A	40	ASN	0	0.003	-0.019	20.579	0.014	0.014	0.000	0.000	0.000
41	A	41	TYR	0	-0.056	-0.036	22.744	0.005	0.005	0.000	0.000	0.000
42	A	42	SER	0	-0.050	-0.038	19.747	0.005	0.005	0.000	0.000	0.000
43	A	43	HIS	1	0.831	0.918	14.889	-0.089	-0.089	0.000	0.000	0.000
44	A	44	GLY	0	0.052	0.024	19.618	0.001	0.001	0.000	0.000	0.000
45	A	45	LEU	0	-0.012	0.011	22.446	-0.007	-0.007	0.000	0.000	0.000
46	A	46	SER	0	0.009	-0.025	25.497	-0.008	-0.008	0.000	0.000	0.000
47	A	47	LEU	0	0.004	-0.009	26.971	-0.002	-0.002	0.000	0.000	0.000
48	A	48	LYS	1	0.993	0.999	30.336	-0.039	-0.039	0.000	0.000	0.000
49	A	49	GLU	-1	-0.816	-0.875	24.820	0.065	0.065	0.000	0.000	0.000
50	A	50	ARG	1	0.853	0.931	26.877	-0.034	-0.034	0.000	0.000	0.000
51	A	51	GLU	-1	-0.986	-0.987	30.973	0.023	0.023	0.000	0.000	0.000
52	A	52	ASN	0	-0.053	-0.036	30.973	-0.003	-0.003	0.000	0.000	0.000
53	A	53	LEU	0	-0.024	-0.014	27.590	-0.001	-0.001	0.000	0.000	0.000
54	A	54	ALA	0	-0.010	0.007	32.106	-0.002	-0.002	0.000	0.000	0.000
55	A	55	TYR	0	-0.032	-0.024	27.583	-0.001	-0.001	0.000	0.000	0.000
56	A	56	THR	0	0.011	-0.008	30.327	0.002	0.002	0.000	0.000	0.000
57	A	57	LEU	0	-0.012	0.008	25.079	0.000	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.045	-0.023	29.583	-0.001	-0.001	0.000	0.000	0.000
59	A	59	THR	0	0.067	-0.006	29.673	0.001	0.001	0.000	0.000	0.000
60	A	60	LEU	0	-0.099	-0.049	30.421	0.000	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.923	-0.963	30.632	-0.003	-0.003	0.000	0.000	0.000
62	A	62	GLU	-1	-0.880	-0.919	29.375	0.001	0.001	0.000	0.000	0.000
63	A	63	HIS	0	0.000	0.015	28.971	0.000	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.018	-0.001	28.670	-0.001	-0.001	0.000	0.000	0.000
65	A	65	THR	0	-0.054	-0.025	28.331	0.000	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.006	0.002	29.971	-0.001	-0.001	0.000	0.000	0.000
67	A	67	LEU	0	-0.069	-0.029	27.467	0.000	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.041	0.017	30.573	0.001	0.001	0.000	0.000	0.000
69	A	69	GLU	-1	-0.890	-0.921	32.087	-0.001	-0.001	0.000	0.000	0.000
70	A	70	LEU	0	-0.027	-0.005	29.559	-0.001	-0.001	0.000	0.000	0.000
71	A	71	SER	0	0.024	0.000	33.837	0.001	0.001	0.000	0.000	0.000
72	A	72	LEU	0	-0.018	-0.023	35.377	0.000	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.018	-0.005	35.580	0.000	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.790	-0.884	31.423	0.001	0.001	0.000	0.000	0.000
75	A	75	VAL	0	-0.026	-0.009	26.875	0.001	0.001	0.000	0.000	0.000
76	A	76	PHE	0	-0.004	-0.014	26.268	-0.002	-0.002	0.000	0.000	0.000
77	A	77	THR	0	0.037	0.017	20.099	0.005	0.005	0.000	0.000	0.000
78	A	78	VAL	0	-0.007	-0.002	22.047	-0.004	-0.004	0.000	0.000	0.000
79	A	79	THR	0	-0.027	-0.017	16.088	0.001	0.001	0.000	0.000	0.000
80	A	80	LEU	0	-0.020	0.007	16.957	-0.002	-0.002	0.000	0.000	0.000
81	A	81	TYR	0	0.029	0.019	13.429	-0.012	-0.012	0.000	0.000	0.000
82	A	82	ILE	0	-0.044	-0.036	15.093	0.012	0.012	0.000	0.000	0.000
83	A	83	TYR	0	-0.005	-0.001	15.750	-0.014	-0.014	0.000	0.000	0.000
84	A	84	ASP	-1	-0.853	-0.928	18.154	-0.018	-0.018	0.000	0.000	0.000
85	A	85	TYR	0	-0.069	-0.047	15.679	0.010	0.010	0.000	0.000	0.000
86	A	86	ASP	-1	-0.740	-0.846	20.776	0.005	0.005	0.000	0.000	0.000
87	A	87	TYR	0	-0.004	-0.023	22.962	0.005	0.005	0.000	0.000	0.000
88	A	88	LYS	1	0.867	0.946	24.980	-0.006	-0.006	0.000	0.000	0.000
89	A	89	ARG	1	0.846	0.907	25.248	-0.005	-0.005	0.000	0.000	0.000
90	A	90	LEU	0	0.007	0.001	19.178	0.002	0.002	0.000	0.000	0.000
91	A	91	HIS	0	-0.009	-0.017	21.680	0.001	0.001	0.000	0.000	0.000
92	A	92	LEU	0	-0.039	-0.017	19.301	-0.003	-0.003	0.000	0.000	0.000
93	A	93	PHE	0	0.058	0.007	19.286	-0.001	-0.001	0.000	0.000	0.000
94	A	94	LEU	0	-0.029	-0.015	19.364	-0.004	-0.004	0.000	0.000	0.000
95	A	95	THR	0	0.020	0.011	19.901	-0.002	-0.002	0.000	0.000	0.000
96	A	96	LEU	0	-0.012	0.002	21.991	0.002	0.002	0.000	0.000	0.000
97	A	97	THR	0	-0.050	-0.024	21.322	-0.002	-0.002	0.000	0.000	0.000
98	A	98	LYS	1	0.927	0.963	24.292	0.006	0.006	0.000	0.000	0.000
99	A	99	GLU	-1	-0.920	-0.970	24.613	-0.001	-0.001	0.000	0.000	0.000
100	A	100	ASP	-1	-0.869	-0.913	24.128	-0.010	-0.010	0.000	0.000	0.000
101	A	101	GLY	0	0.005	0.004	22.662	-0.002	-0.002	0.000	0.000	0.000
102	A	102	THR	0	-0.112	-0.070	23.390	-0.003	-0.003	0.000	0.000	0.000
103	A	103	LEU	0	-0.022	-0.012	22.639	0.000	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.020	0.003	25.479	0.002	0.002	0.000	0.000	0.000
105	A	105	SER	0	-0.046	-0.029	26.741	0.002	0.002	0.000	0.000	0.000
106	A	106	THR	0	-0.003	-0.010	23.993	-0.003	-0.003	0.000	0.000	0.000
107	A	107	ASN	0	-0.001	-0.004	24.643	0.004	0.004	0.000	0.000	0.000
108	A	108	GLU	-1	-0.780	-0.862	24.058	-0.017	-0.017	0.000	0.000	0.000
109	A	109	VAL	0	0.011	0.000	24.507	0.003	0.003	0.000	0.000	0.000
110	A	110	MET	0	0.005	0.025	24.838	0.001	0.001	0.000	0.000	0.000
111	A	111	MET	0	-0.023	0.015	25.441	0.001	0.001	0.000	0.000	0.000
112	A	112	MET	0	-0.039	-0.033	26.763	-0.001	-0.001	0.000	0.000	0.000
113	A	113	GLY	0	0.044	0.032	28.261	0.001	0.001	0.000	0.000	0.000
114	A	114	ILE	0	-0.080	-0.043	29.158	-0.003	-0.003	0.000	0.000	0.000
115	A	115	ASN	0	0.001	-0.009	32.726	0.002	0.002	0.000	0.000	0.000
116	A	116	GLN	0	0.010	-0.018	34.483	-0.002	-0.002	0.000	0.000	0.000
117	A	117	HIS	0	0.000	0.017	36.869	-0.002	-0.002	0.000	0.000	0.000
118	A	118	THR	0	-0.013	-0.013	38.167	-0.001	-0.001	0.000	0.000	0.000
119	A	119	ARG	1	0.925	0.961	37.529	-0.015	-0.015	0.000	0.000	0.000
120	A	120	ARG	1	0.943	0.982	37.325	-0.010	-0.010	0.000	0.000	0.000
121	A	121	SER	0	-0.011	0.007	32.359	0.001	0.001	0.000	0.000	0.000
122	A	122	ASP	-1	-0.821	-0.913	31.647	0.017	0.017	0.000	0.000	0.000
123	A	123	ALA	0	-0.015	0.003	27.653	0.001	0.001	0.000	0.000	0.000
124	A	124	PHE	0	0.001	0.002	22.896	0.001	0.001	0.000	0.000	0.000
125	A	125	PRO	0	0.019	0.026	25.591	0.000	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.892	-0.958	22.383	0.061	0.061	0.000	0.000	0.000
127	A	127	SER	0	0.005	0.014	21.433	0.013	0.013	0.000	0.000	0.000
128	A	128	PHE	0	0.037	0.008	20.059	0.013	0.013	0.000	0.000	0.000
129	A	129	SER	0	0.048	0.026	19.627	0.002	0.002	0.000	0.000	0.000
130	A	130	THR	0	-0.037	-0.024	16.392	0.003	0.003	0.000	0.000	0.000
131	A	131	GLN	0	-0.040	-0.022	15.589	0.031	0.031	0.000	0.000	0.000
132	A	132	ILE	0	-0.001	0.007	14.954	0.016	0.016	0.000	0.000	0.000
133	A	133	ALA	0	0.019	0.013	14.800	-0.006	-0.006	0.000	0.000	0.000
134	A	134	HIS	0	-0.024	-0.016	9.825	-0.027	-0.027	0.000	0.000	0.000
135	A	135	TYR	0	-0.024	-0.034	10.128	0.041	0.041	0.000	0.000	0.000
136	A	136	TYR	0	0.026	0.020	10.634	-0.035	-0.035	0.000	0.000	0.000
137	A	137	LYS	1	0.951	0.987	7.502	-0.234	-0.234	0.000	0.000	0.000
138	A	138	ASN	0	-0.058	-0.035	5.973	0.120	0.120	0.000	0.000	0.000
139	A	139	GLN	0	0.087	0.068	6.834	-0.094	-0.094	0.000	0.000	0.000
140	A	140	PRO	0	-0.052	-0.026	8.010	-0.125	-0.125	0.000	0.000	0.000
141	A	141	THR	0	-0.013	0.004	8.944	0.047	0.047	0.000	0.000	0.000
142	A	142	ILE	0	0.008	0.007	11.114	-0.010	-0.010	0.000	0.000	0.000
143	A	143	THR	0	-0.024	-0.020	14.380	0.004	0.004	0.000	0.000	0.000
144	A	144	TRP	0	0.005	0.008	15.582	0.002	0.002	0.000	0.000	0.000
145	A	145	PRO	0	0.013	0.004	19.623	0.004	0.004	0.000	0.000	0.000
146	A	146	GLU	-1	-0.923	-0.956	22.763	-0.015	-0.015	0.000	0.000	0.000
147	A	147	GLN	0	-0.006	-0.018	25.773	-0.001	-0.001	0.000	0.000	0.000
148	A	148	LEU	0	-0.035	0.000	20.998	0.002	0.002	0.000	0.000	0.000
149	A	149	GLY	0	-0.005	-0.005	25.073	-0.001	-0.001	0.000	0.000	0.000
150	A	150	HIS	0	-0.041	0.005	27.684	0.001	0.001	0.000	0.000	0.000
151	A	151	LYS	1	0.973	0.981	30.398	0.008	0.008	0.000	0.000	0.000
152	A	152	ILE	0	0.011	0.002	33.975	0.000	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.024	-0.023	36.489	0.000	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.001	0.005	39.144	0.000	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.003	0.014	38.843	0.000	0.000	0.000	0.000	0.000

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