FMO DATABASE

FMODB ID: 4JJKN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1572081.559323
FMO2-HF: Nuclear repulsion	1508270.904658
FMO2-HF: Total energy	-63810.654664
FMO2-MP2: Total energy	-63997.101418

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.
1.635	3.425	-0.01	-0.714	-1.065	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 : -0.013 / q_NPA : -0.024

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	0.935	0.983	3.419	2.205	3.918	-0.009	-0.710	-0.994
4	A	4	GLN	0	-0.046	-0.032	5.391	0.263	0.340	-0.001	-0.004	-0.071
5	A	5	LEU	0	0.037	0.016	8.925	-0.033	-0.033	0.000	0.000	0.000
6	A	6	PHE	0	-0.008	-0.009	12.406	0.042	0.042	0.000	0.000	0.000
7	A	7	THR	0	-0.024	-0.015	15.656	-0.009	-0.009	0.000	0.000	0.000
8	A	8	HIS	0	-0.009	-0.004	18.414	0.018	0.018	0.000	0.000	0.000
9	A	9	THR	0	0.043	0.041	22.083	-0.011	-0.011	0.000	0.000	0.000
10	A	10	GLN	0	-0.055	-0.015	24.327	0.006	0.006	0.000	0.000	0.000
11	A	11	THR	0	0.016	0.007	28.125	-0.003	-0.003	0.000	0.000	0.000
12	A	12	VAL	0	-0.017	0.007	31.285	0.001	0.001	0.000	0.000	0.000
13	A	13	THR	0	0.019	0.005	33.917	0.002	0.002	0.000	0.000	0.000
14	A	14	SER	0	0.052	-0.008	37.064	-0.002	-0.002	0.000	0.000	0.000
15	A	15	GLU	-1	-0.976	-0.986	39.504	-0.016	-0.016	0.000	0.000	0.000
16	A	16	PHE	0	-0.030	-0.006	32.979	-0.001	-0.001	0.000	0.000	0.000
17	A	17	ILE	0	-0.055	-0.010	38.079	-0.003	-0.003	0.000	0.000	0.000
18	A	18	ASP	-1	-0.774	-0.892	40.383	-0.030	-0.030	0.000	0.000	0.000
19	A	19	HIS	0	-0.013	-0.031	42.735	0.001	0.001	0.000	0.000	0.000
20	A	20	ASN	0	-0.090	-0.036	42.171	0.002	0.002	0.000	0.000	0.000
21	A	21	ASN	0	-0.056	-0.029	42.607	0.000	0.000	0.000	0.000	0.000
22	A	22	HIS	1	0.880	0.946	37.328	0.035	0.035	0.000	0.000	0.000
23	A	23	MET	0	-0.069	-0.018	31.101	0.002	0.002	0.000	0.000	0.000
24	A	24	HIS	0	0.052	0.031	36.721	-0.002	-0.002	0.000	0.000	0.000
25	A	25	ASP	-1	-0.847	-0.921	35.797	-0.040	-0.040	0.000	0.000	0.000
26	A	26	ALA	0	0.013	-0.018	34.786	-0.003	-0.003	0.000	0.000	0.000
27	A	27	ASN	0	0.000	-0.015	34.766	0.000	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.015	0.008	29.866	0.000	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.009	0.008	30.205	-0.001	-0.001	0.000	0.000	0.000
30	A	30	ILE	0	-0.035	-0.008	30.978	-0.001	-0.001	0.000	0.000	0.000
31	A	31	ILE	0	0.000	0.002	27.248	0.000	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.036	0.014	24.521	-0.002	-0.002	0.000	0.000	0.000
33	A	33	SER	0	-0.019	0.000	26.196	-0.002	-0.002	0.000	0.000	0.000
34	A	34	ASP	-1	-0.830	-0.905	27.614	-0.031	-0.031	0.000	0.000	0.000
35	A	35	VAL	0	0.011	-0.002	21.973	0.003	0.003	0.000	0.000	0.000
36	A	36	VAL	0	0.033	0.018	22.960	-0.001	-0.001	0.000	0.000	0.000
37	A	37	ASN	0	-0.042	-0.023	23.576	0.001	0.001	0.000	0.000	0.000
38	A	38	ARG	1	0.863	0.922	23.148	0.033	0.033	0.000	0.000	0.000
39	A	39	PHE	0	0.009	0.025	15.734	0.010	0.010	0.000	0.000	0.000
40	A	40	ASN	0	0.035	-0.001	20.507	0.007	0.007	0.000	0.000	0.000
41	A	41	TYR	0	-0.070	-0.045	22.677	0.008	0.008	0.000	0.000	0.000
42	A	42	SER	0	-0.047	-0.021	19.718	0.007	0.007	0.000	0.000	0.000
43	A	43	HIS	1	0.839	0.917	14.894	0.028	0.028	0.000	0.000	0.000
44	A	44	GLY	0	0.055	0.023	19.546	-0.004	-0.004	0.000	0.000	0.000
45	A	45	LEU	0	-0.001	0.013	22.376	-0.001	-0.001	0.000	0.000	0.000
46	A	46	SER	0	0.012	-0.002	25.428	-0.006	-0.006	0.000	0.000	0.000
47	A	47	LEU	0	0.009	-0.009	26.894	-0.001	-0.001	0.000	0.000	0.000
48	A	48	LYS	1	0.989	1.000	30.173	-0.017	-0.017	0.000	0.000	0.000
49	A	49	GLU	-1	-0.827	-0.897	24.889	0.016	0.016	0.000	0.000	0.000
50	A	50	ARG	1	0.856	0.928	26.549	0.021	0.021	0.000	0.000	0.000
51	A	51	GLU	-1	-0.973	-0.982	30.906	-0.003	-0.003	0.000	0.000	0.000
52	A	52	ASN	0	-0.051	-0.036	31.079	-0.001	-0.001	0.000	0.000	0.000
53	A	53	LEU	0	-0.029	-0.017	27.549	0.000	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.002	0.019	32.045	-0.002	-0.002	0.000	0.000	0.000
55	A	55	TYR	0	-0.036	-0.029	27.659	-0.003	-0.003	0.000	0.000	0.000
56	A	56	THR	0	0.008	-0.009	30.288	0.001	0.001	0.000	0.000	0.000
57	A	57	LEU	0	-0.020	0.001	25.101	-0.002	-0.002	0.000	0.000	0.000
58	A	58	PHE	0	-0.056	-0.020	29.532	0.003	0.003	0.000	0.000	0.000
59	A	59	THR	0	0.063	-0.003	29.409	-0.002	-0.002	0.000	0.000	0.000
60	A	60	LEU	0	-0.102	-0.051	30.386	0.004	0.004	0.000	0.000	0.000
61	A	61	GLU	-1	-0.922	-0.960	30.568	-0.063	-0.063	0.000	0.000	0.000
62	A	62	GLU	-1	-0.918	-0.969	29.348	-0.065	-0.065	0.000	0.000	0.000
63	A	63	HIS	0	0.034	0.041	28.946	0.003	0.003	0.000	0.000	0.000
64	A	64	THR	0	0.028	0.008	28.645	-0.007	-0.007	0.000	0.000	0.000
65	A	65	THR	0	0.003	0.038	28.771	0.001	0.001	0.000	0.000	0.000
66	A	66	TYR	0	-0.018	-0.008	29.944	-0.004	-0.004	0.000	0.000	0.000
67	A	67	LEU	0	-0.077	-0.033	27.493	0.002	0.002	0.000	0.000	0.000
68	A	68	SER	0	0.021	0.006	30.549	0.004	0.004	0.000	0.000	0.000
69	A	69	GLU	-1	-0.911	-0.943	32.054	-0.039	-0.039	0.000	0.000	0.000
70	A	70	LEU	0	-0.033	-0.016	29.503	-0.002	-0.002	0.000	0.000	0.000
71	A	71	SER	0	0.029	0.003	33.793	0.003	0.003	0.000	0.000	0.000
72	A	72	LEU	0	-0.016	-0.024	35.325	-0.001	-0.001	0.000	0.000	0.000
73	A	73	GLY	0	-0.027	-0.010	35.519	0.001	0.001	0.000	0.000	0.000
74	A	74	ASP	-1	-0.806	-0.889	31.401	-0.038	-0.038	0.000	0.000	0.000
75	A	75	VAL	0	-0.019	-0.008	26.669	0.001	0.001	0.000	0.000	0.000
76	A	76	PHE	0	-0.015	-0.016	26.208	-0.004	-0.004	0.000	0.000	0.000
77	A	77	THR	0	0.008	-0.020	20.017	0.006	0.006	0.000	0.000	0.000
78	A	78	VAL	0	-0.015	-0.012	21.917	-0.008	-0.008	0.000	0.000	0.000
79	A	79	THR	0	0.000	-0.006	16.033	-0.001	-0.001	0.000	0.000	0.000
80	A	80	LEU	0	-0.021	0.000	17.032	0.001	0.001	0.000	0.000	0.000
81	A	81	TYR	0	0.017	0.015	13.327	-0.013	-0.013	0.000	0.000	0.000
82	A	82	ILE	0	-0.041	-0.034	15.059	0.032	0.032	0.000	0.000	0.000
83	A	83	TYR	0	-0.013	-0.005	15.736	-0.035	-0.035	0.000	0.000	0.000
84	A	84	ASP	-1	-0.852	-0.926	18.156	-0.159	-0.159	0.000	0.000	0.000
85	A	85	TYR	0	-0.070	-0.047	15.544	0.008	0.008	0.000	0.000	0.000
86	A	86	ASP	-1	-0.735	-0.844	20.763	-0.079	-0.079	0.000	0.000	0.000
87	A	87	TYR	0	-0.013	-0.030	22.943	0.006	0.006	0.000	0.000	0.000
88	A	88	LYS	1	0.860	0.939	24.963	0.054	0.054	0.000	0.000	0.000
89	A	89	ARG	1	0.859	0.911	25.232	0.074	0.074	0.000	0.000	0.000
90	A	90	LEU	0	0.009	0.007	19.307	-0.005	-0.005	0.000	0.000	0.000
91	A	91	HIS	0	-0.008	-0.024	21.662	0.007	0.007	0.000	0.000	0.000
92	A	92	LEU	0	-0.046	-0.018	19.291	-0.017	-0.017	0.000	0.000	0.000
93	A	93	PHE	0	0.062	0.012	19.509	0.006	0.006	0.000	0.000	0.000
94	A	94	LEU	0	-0.032	-0.019	19.332	-0.017	-0.017	0.000	0.000	0.000
95	A	95	THR	0	-0.003	0.006	19.444	0.008	0.008	0.000	0.000	0.000
96	A	96	LEU	0	0.022	0.018	21.956	0.002	0.002	0.000	0.000	0.000
97	A	97	THR	0	-0.052	-0.026	21.354	0.000	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.985	0.993	24.253	0.060	0.060	0.000	0.000	0.000
99	A	99	GLU	-1	-0.902	-0.961	24.572	-0.047	-0.047	0.000	0.000	0.000
100	A	100	ASP	-1	-0.900	-0.929	24.084	-0.067	-0.067	0.000	0.000	0.000
101	A	101	GLY	0	0.004	0.008	22.610	-0.005	-0.005	0.000	0.000	0.000
102	A	102	THR	0	-0.101	-0.064	23.340	-0.010	-0.010	0.000	0.000	0.000
103	A	103	LEU	0	-0.020	-0.009	22.790	-0.001	-0.001	0.000	0.000	0.000
104	A	104	ALA	0	0.019	-0.002	25.456	0.006	0.006	0.000	0.000	0.000
105	A	105	SER	0	-0.055	-0.027	26.712	0.007	0.007	0.000	0.000	0.000
106	A	106	THR	0	-0.021	-0.046	23.972	-0.010	-0.010	0.000	0.000	0.000
107	A	107	ASN	0	-0.008	-0.010	24.613	0.009	0.009	0.000	0.000	0.000
108	A	108	GLU	-1	-0.772	-0.864	24.089	-0.124	-0.124	0.000	0.000	0.000
109	A	109	VAL	0	0.015	0.005	24.534	0.010	0.010	0.000	0.000	0.000
110	A	110	MET	0	0.008	0.022	24.810	-0.007	-0.007	0.000	0.000	0.000
111	A	111	MET	0	-0.019	0.006	25.168	0.009	0.009	0.000	0.000	0.000
112	A	112	MET	0	-0.033	-0.026	26.732	-0.005	-0.005	0.000	0.000	0.000
113	A	113	GLY	0	0.039	0.020	28.227	0.004	0.004	0.000	0.000	0.000
114	A	114	ILE	0	-0.078	-0.038	29.117	0.000	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.033	0.019	32.682	0.004	0.004	0.000	0.000	0.000
116	A	116	GLN	0	0.011	-0.027	34.624	-0.001	-0.001	0.000	0.000	0.000
117	A	117	HIS	0	-0.002	0.014	36.816	0.000	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.029	-0.020	38.063	0.000	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.947	0.969	37.457	0.020	0.020	0.000	0.000	0.000
120	A	120	ARG	1	0.948	0.989	37.289	0.025	0.025	0.000	0.000	0.000
121	A	121	SER	0	-0.015	0.007	32.282	0.000	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.849	-0.933	31.618	-0.027	-0.027	0.000	0.000	0.000
123	A	123	ALA	0	-0.031	0.000	27.539	-0.003	-0.003	0.000	0.000	0.000
124	A	124	PHE	0	0.000	0.003	22.884	0.005	0.005	0.000	0.000	0.000
125	A	125	PRO	0	0.021	0.021	25.833	0.001	0.001	0.000	0.000	0.000
126	A	126	GLU	-1	-0.900	-0.960	21.983	-0.002	-0.002	0.000	0.000	0.000
127	A	127	SER	0	0.016	0.016	21.380	0.004	0.004	0.000	0.000	0.000
128	A	128	PHE	0	0.019	0.001	20.003	0.004	0.004	0.000	0.000	0.000
129	A	129	SER	0	0.012	0.016	19.576	-0.009	-0.009	0.000	0.000	0.000
130	A	130	THR	0	0.025	0.003	16.511	-0.011	-0.011	0.000	0.000	0.000
131	A	131	GLN	0	-0.050	-0.029	15.543	0.010	0.010	0.000	0.000	0.000
132	A	132	ILE	0	-0.003	0.011	14.898	-0.006	-0.006	0.000	0.000	0.000
133	A	133	ALA	0	0.025	0.012	14.764	-0.027	-0.027	0.000	0.000	0.000
134	A	134	HIS	0	-0.038	-0.018	9.534	-0.089	-0.089	0.000	0.000	0.000
135	A	135	TYR	0	-0.019	-0.029	10.082	-0.014	-0.014	0.000	0.000	0.000
136	A	136	TYR	0	0.022	0.018	10.589	-0.084	-0.084	0.000	0.000	0.000
137	A	137	LYS	1	0.928	0.975	7.406	0.177	0.177	0.000	0.000	0.000
138	A	138	ASN	0	-0.068	-0.051	5.525	-0.067	-0.067	0.000	0.000	0.000
139	A	139	GLN	0	0.054	0.053	6.779	-0.120	-0.120	0.000	0.000	0.000
140	A	140	PRO	0	-0.078	-0.044	8.007	-0.184	-0.184	0.000	0.000	0.000
141	A	141	THR	0	0.010	0.011	8.933	0.064	0.064	0.000	0.000	0.000
142	A	142	ILE	0	-0.025	-0.007	11.133	-0.008	-0.008	0.000	0.000	0.000
143	A	143	THR	0	-0.015	-0.016	14.391	-0.004	-0.004	0.000	0.000	0.000
144	A	144	TRP	0	0.008	0.004	15.630	0.013	0.013	0.000	0.000	0.000
145	A	145	PRO	0	0.005	0.003	19.635	0.010	0.010	0.000	0.000	0.000
146	A	146	GLU	-1	-0.916	-0.957	22.769	-0.093	-0.093	0.000	0.000	0.000
147	A	147	GLN	0	0.008	-0.008	25.706	-0.002	-0.002	0.000	0.000	0.000
148	A	148	LEU	0	-0.055	-0.006	21.050	0.004	0.004	0.000	0.000	0.000
149	A	149	GLY	0	0.001	0.002	25.073	-0.001	-0.001	0.000	0.000	0.000
150	A	150	HIS	0	-0.051	0.001	27.689	0.004	0.004	0.000	0.000	0.000
151	A	151	LYS	1	0.963	0.972	30.403	0.062	0.062	0.000	0.000	0.000
152	A	152	ILE	0	0.002	-0.002	33.978	0.001	0.001	0.000	0.000	0.000
153	A	153	ALA	0	-0.023	-0.026	36.487	0.002	0.002	0.000	0.000	0.000
154	A	154	ILE	0	0.007	0.011	39.147	-0.001	-0.001	0.000	0.000	0.000
155	A	155	PRO	0	-0.005	0.009	38.951	0.001	0.001	0.000	0.000	0.000

Top

Graph

Manual

About

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