FMO DATABASE

FMODB ID: 82L8Y

Calculation Name: 4E0E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E0E

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A074

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1632216.111083
FMO2-HF: Nuclear repulsion	1565020.553638
FMO2-HF: Total energy	-67195.557445
FMO2-MP2: Total energy	-67390.319977

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:20:ALA)

Summations of interaction energy for fragment #1(A:20:ALA)

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.
-12.226	-7.367	2.755	-3.517	-4.098	0.004

Interaction energy analysis for fragmet #1(A:20:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / 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	22	GLN	0	0.027	0.009	3.534	-1.505	0.050	0.002	-0.878	-0.678	0.001
4	A	23	LEU	0	-0.020	0.007	5.002	0.329	0.329	0.000	0.000	0.000	0.000
5	A	24	THR	0	0.023	0.011	7.438	0.173	0.173	0.000	0.000	0.000	0.000
6	A	25	PRO	0	0.019	0.009	11.185	0.056	0.056	0.000	0.000	0.000	0.000
7	A	26	PRO	0	-0.047	-0.031	13.817	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	27	ALA	0	0.021	0.018	16.574	0.005	0.005	0.000	0.000	0.000	0.000
9	A	28	GLY	0	0.058	0.027	17.779	0.003	0.003	0.000	0.000	0.000	0.000
10	A	29	THR	0	-0.042	-0.019	16.207	-0.061	-0.061	0.000	0.000	0.000	0.000
11	A	30	PHE	0	-0.006	-0.004	10.880	0.044	0.044	0.000	0.000	0.000	0.000
12	A	31	ARG	1	0.783	0.878	13.515	0.160	0.160	0.000	0.000	0.000	0.000
13	A	32	LEU	0	0.033	0.021	9.986	0.062	0.062	0.000	0.000	0.000	0.000
14	A	33	GLY	0	0.043	0.008	14.357	-0.041	-0.041	0.000	0.000	0.000	0.000
15	A	34	ILE	0	-0.031	0.003	15.309	0.037	0.037	0.000	0.000	0.000	0.000
16	A	35	SER	0	0.052	0.004	18.128	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	36	LYS	1	0.822	0.906	21.366	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	37	GLY	0	0.015	0.023	23.588	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	38	THR	0	-0.011	-0.010	26.892	0.001	0.001	0.000	0.000	0.000	0.000
20	A	39	ASP	-1	-0.907	-0.935	25.430	-0.069	-0.069	0.000	0.000	0.000	0.000
21	A	40	SER	0	-0.003	-0.026	22.258	0.004	0.004	0.000	0.000	0.000	0.000
22	A	41	HIS	0	-0.083	-0.056	17.122	0.027	0.027	0.000	0.000	0.000	0.000
23	A	42	TRP	0	-0.012	-0.032	17.623	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	43	LEU	0	-0.054	-0.020	11.973	0.005	0.005	0.000	0.000	0.000	0.000
25	A	44	ALA	0	0.019	-0.003	14.434	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	45	PRO	0	0.016	-0.002	11.406	-0.057	-0.057	0.000	0.000	0.000	0.000
27	A	46	GLN	0	-0.032	-0.015	8.080	-0.209	-0.209	0.000	0.000	0.000	0.000
28	A	47	GLU	-1	-0.847	-0.894	9.676	-0.256	-0.256	0.000	0.000	0.000	0.000
29	A	48	LYS	1	0.930	0.968	9.459	0.393	0.393	0.000	0.000	0.000	0.000
30	A	49	VAL	0	0.046	0.019	11.069	0.031	0.031	0.000	0.000	0.000	0.000
31	A	50	LYS	1	0.915	0.948	12.388	0.093	0.093	0.000	0.000	0.000	0.000
32	A	51	GLY	0	0.036	0.014	14.029	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	52	ILE	0	0.016	0.015	10.807	0.067	0.067	0.000	0.000	0.000	0.000
34	A	53	ALA	0	-0.024	0.002	6.891	-0.098	-0.098	0.000	0.000	0.000	0.000
35	A	54	PHE	0	0.044	0.012	5.933	0.150	0.150	0.000	0.000	0.000	0.000
36	A	55	ARG	1	0.930	0.974	3.098	-7.600	-6.294	0.147	-0.640	-0.813	0.001
37	A	56	TRP	0	0.056	0.026	1.908	-2.695	-1.678	2.471	-1.502	-1.987	0.006
38	A	57	LYS	1	0.941	0.967	3.181	-2.120	-1.139	0.135	-0.497	-0.620	-0.004
39	A	58	ALA	0	0.046	0.015	5.955	-0.262	-0.262	0.000	0.000	0.000	0.000
40	A	59	LEU	0	-0.035	-0.015	8.777	0.196	0.196	0.000	0.000	0.000	0.000
41	A	60	PRO	0	-0.031	-0.007	12.322	-0.059	-0.059	0.000	0.000	0.000	0.000
42	A	61	ASP	-1	-0.914	-0.946	14.211	0.125	0.125	0.000	0.000	0.000	0.000
43	A	62	THR	0	-0.011	-0.017	16.899	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	63	ARG	1	0.898	0.974	12.494	0.378	0.378	0.000	0.000	0.000	0.000
45	A	64	GLY	0	0.026	-0.027	13.313	0.009	0.009	0.000	0.000	0.000	0.000
46	A	65	PHE	0	-0.059	-0.029	7.987	-0.095	-0.095	0.000	0.000	0.000	0.000
47	A	66	ILE	0	0.056	0.028	8.610	0.022	0.022	0.000	0.000	0.000	0.000
48	A	67	LEU	0	-0.049	-0.018	6.587	0.118	0.118	0.000	0.000	0.000	0.000
49	A	68	GLU	-1	-0.809	-0.878	6.882	1.699	1.699	0.000	0.000	0.000	0.000
50	A	69	VAL	0	-0.001	-0.008	7.813	0.206	0.206	0.000	0.000	0.000	0.000
51	A	70	ALA	0	-0.001	-0.004	9.506	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	71	VAL	0	0.020	0.015	11.137	-0.068	-0.068	0.000	0.000	0.000	0.000
53	A	72	THR	0	-0.046	-0.021	13.311	0.036	0.036	0.000	0.000	0.000	0.000
54	A	73	SER	0	-0.018	-0.035	15.787	-0.042	-0.042	0.000	0.000	0.000	0.000
55	A	74	LEU	0	0.046	0.034	17.228	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	75	GLN	0	-0.052	-0.029	18.490	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	76	GLN	0	0.035	0.032	15.947	0.003	0.003	0.000	0.000	0.000	0.000
58	A	77	ALA	0	0.008	-0.004	17.310	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	78	ASP	-1	-0.809	-0.905	19.307	0.041	0.041	0.000	0.000	0.000	0.000
60	A	79	THR	0	-0.034	-0.002	20.523	0.024	0.024	0.000	0.000	0.000	0.000
61	A	80	LEU	0	-0.022	0.001	13.667	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	81	PHE	0	0.015	-0.009	17.433	0.015	0.015	0.000	0.000	0.000	0.000
63	A	82	TRP	0	0.013	0.014	15.757	-0.057	-0.057	0.000	0.000	0.000	0.000
64	A	83	SER	0	0.033	0.013	17.258	0.022	0.022	0.000	0.000	0.000	0.000
65	A	84	PHE	0	-0.016	-0.019	16.809	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	85	GLY	0	0.037	0.030	19.275	0.032	0.032	0.000	0.000	0.000	0.000
67	A	86	ASN	0	0.046	0.018	20.692	-0.048	-0.048	0.000	0.000	0.000	0.000
68	A	87	CYS	0	-0.061	-0.027	21.579	0.020	0.020	0.000	0.000	0.000	0.000
69	A	88	GLN	0	0.022	0.011	23.563	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	89	PRO	0	-0.049	-0.035	27.238	0.011	0.011	0.000	0.000	0.000	0.000
71	A	90	ASP	-1	-0.884	-0.942	29.727	-0.143	-0.143	0.000	0.000	0.000	0.000
72	A	91	MET	0	-0.024	0.024	26.164	0.005	0.005	0.000	0.000	0.000	0.000
73	A	92	ASP	-1	-0.865	-0.918	31.049	-0.087	-0.087	0.000	0.000	0.000	0.000
74	A	93	ILE	0	-0.036	-0.026	30.573	0.005	0.005	0.000	0.000	0.000	0.000
75	A	94	ASN	0	0.009	-0.029	25.891	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	95	VAL	0	-0.036	0.003	28.370	0.004	0.004	0.000	0.000	0.000	0.000
77	A	96	PHE	0	-0.012	-0.018	22.527	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	97	SER	0	0.020	0.014	26.519	0.005	0.005	0.000	0.000	0.000	0.000
79	A	98	VAL	0	-0.023	-0.027	24.805	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	99	GLU	-1	-0.940	-0.957	25.721	0.024	0.024	0.000	0.000	0.000	0.000
81	A	100	GLY	0	0.070	0.040	25.620	0.011	0.011	0.000	0.000	0.000	0.000
82	A	101	GLN	0	-0.041	-0.029	20.053	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	102	ALA	0	-0.024	-0.001	20.648	0.002	0.002	0.000	0.000	0.000	0.000
84	A	103	PHE	0	-0.010	-0.005	18.449	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	104	THR	0	-0.013	-0.011	22.041	0.004	0.004	0.000	0.000	0.000	0.000
86	A	105	CYS	0	-0.076	-0.026	22.396	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	106	TYR	0	0.042	0.016	24.317	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	107	TYR	0	0.025	-0.013	21.835	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	108	GLY	0	0.021	0.003	27.101	0.001	0.001	0.000	0.000	0.000	0.000
90	A	109	GLU	-1	-0.825	-0.891	29.359	-0.093	-0.093	0.000	0.000	0.000	0.000
91	A	110	SER	0	0.038	-0.010	32.822	0.001	0.001	0.000	0.000	0.000	0.000
92	A	111	MET	0	-0.012	-0.003	35.137	0.005	0.005	0.000	0.000	0.000	0.000
93	A	112	LYS	1	0.839	0.902	29.279	0.109	0.109	0.000	0.000	0.000	0.000
94	A	113	LEU	0	0.008	0.031	29.412	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	114	ARG	1	0.917	0.963	23.432	0.136	0.136	0.000	0.000	0.000	0.000
96	A	115	THR	0	0.019	0.001	24.106	0.001	0.001	0.000	0.000	0.000	0.000
97	A	116	LEU	0	-0.069	-0.019	17.448	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	117	GLN	0	0.040	0.027	19.685	0.002	0.002	0.000	0.000	0.000	0.000
99	A	118	ALA	0	0.006	-0.002	17.054	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	119	VAL	0	-0.001	0.010	16.598	0.012	0.012	0.000	0.000	0.000	0.000
101	A	120	THR	0	-0.040	-0.030	15.847	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	121	PRO	0	0.002	-0.010	15.406	0.017	0.017	0.000	0.000	0.000	0.000
103	A	122	THR	0	-0.005	-0.011	18.138	0.009	0.009	0.000	0.000	0.000	0.000
104	A	123	ASP	-1	-0.855	-0.932	21.697	0.048	0.048	0.000	0.000	0.000	0.000
105	A	124	ASP	-1	-0.803	-0.847	23.896	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	125	ILE	0	-0.026	-0.024	21.874	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	126	ARG	1	0.818	0.887	24.685	0.036	0.036	0.000	0.000	0.000	0.000
108	A	127	LEU	0	0.008	0.005	25.883	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	128	SER	0	0.039	0.029	25.950	0.005	0.005	0.000	0.000	0.000	0.000
110	A	129	ASN	0	-0.067	-0.068	28.001	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	130	GLY	0	0.061	0.018	25.820	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	131	ARG	1	0.908	0.950	26.563	0.093	0.093	0.000	0.000	0.000	0.000
113	A	132	GLN	0	-0.051	-0.033	28.841	0.007	0.007	0.000	0.000	0.000	0.000
114	A	133	ASP	-1	-0.730	-0.841	23.583	-0.190	-0.190	0.000	0.000	0.000	0.000
115	A	134	LYS	1	0.949	0.992	24.223	0.149	0.149	0.000	0.000	0.000	0.000
116	A	135	THR	0	-0.016	-0.014	23.542	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	136	PRO	0	0.035	0.017	20.129	0.006	0.006	0.000	0.000	0.000	0.000
118	A	137	LEU	0	0.027	0.014	22.733	0.010	0.010	0.000	0.000	0.000	0.000
119	A	138	LEU	0	-0.053	-0.017	26.020	0.008	0.008	0.000	0.000	0.000	0.000
120	A	139	LEU	0	0.005	0.013	22.513	0.002	0.002	0.000	0.000	0.000	0.000
121	A	140	TYR	0	-0.048	-0.052	24.616	0.005	0.005	0.000	0.000	0.000	0.000
122	A	141	GLU	-1	-0.799	-0.872	26.395	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	142	SER	0	-0.112	-0.055	28.597	0.001	0.001	0.000	0.000	0.000	0.000
124	A	143	GLY	0	0.090	0.036	31.024	0.004	0.004	0.000	0.000	0.000	0.000
125	A	144	LYS	1	0.869	0.943	33.797	0.067	0.067	0.000	0.000	0.000	0.000
126	A	145	ARG	1	1.022	1.025	33.830	0.053	0.053	0.000	0.000	0.000	0.000
127	A	146	THR	0	-0.028	-0.036	30.667	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	147	ASP	-1	-0.835	-0.902	34.060	-0.064	-0.064	0.000	0.000	0.000	0.000
129	A	148	ARG	1	0.804	0.906	28.425	0.112	0.112	0.000	0.000	0.000	0.000
130	A	149	PRO	0	-0.055	-0.028	28.456	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	150	VAL	0	-0.035	-0.013	23.300	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	151	LEU	0	-0.001	0.014	21.853	0.015	0.015	0.000	0.000	0.000	0.000
133	A	152	ALA	0	-0.002	-0.019	21.510	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	153	GLY	0	0.045	0.028	20.679	0.017	0.017	0.000	0.000	0.000	0.000
135	A	154	ARG	1	0.830	0.925	20.583	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	155	CYS	0	-0.045	-0.018	18.044	0.014	0.014	0.000	0.000	0.000	0.000
137	A	156	PRO	0	0.021	0.003	19.748	0.002	0.002	0.000	0.000	0.000	0.000
138	A	157	LEU	0	-0.024	0.000	16.277	0.027	0.027	0.000	0.000	0.000	0.000
139	A	158	ALA	0	0.049	0.016	19.276	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	159	ALA	0	-0.014	-0.002	18.697	0.032	0.032	0.000	0.000	0.000	0.000
141	A	160	ASN	0	-0.045	-0.021	17.403	0.019	0.019	0.000	0.000	0.000	0.000
142	A	161	SER	0	-0.027	-0.008	16.849	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	162	LYS	1	0.860	0.916	10.701	-1.203	-1.203	0.000	0.000	0.000	0.000
144	A	163	LEU	0	0.011	0.013	13.339	-0.064	-0.064	0.000	0.000	0.000	0.000
145	A	164	TYR	0	-0.038	-0.053	10.859	0.070	0.070	0.000	0.000	0.000	0.000
146	A	165	PHE	0	0.021	0.008	11.233	-0.099	-0.099	0.000	0.000	0.000	0.000
147	A	166	CYS	0	-0.055	-0.021	11.516	0.068	0.068	0.000	0.000	0.000	0.000
148	A	167	PHE	0	0.027	0.039	12.591	-0.033	-0.033	0.000	0.000	0.000	0.000
149	A	168	TYR	0	0.006	-0.014	13.926	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	169	GLU	-1	-0.862	-0.934	16.623	-0.156	-0.156	0.000	0.000	0.000	0.000
151	A	170	GLN	0	0.028	0.014	19.873	0.019	0.019	0.000	0.000	0.000	0.000
152	A	171	ASN	0	-0.007	-0.006	22.992	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	172	ALA	0	0.040	0.017	25.624	0.010	0.010	0.000	0.000	0.000	0.000
154	A	173	ARG	1	0.898	0.960	28.831	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	174	ALA	0	0.017	0.011	31.263	0.003	0.003	0.000	0.000	0.000	0.000
156	A	175	ASP	-1	-0.889	-0.945	34.707	0.015	0.015	0.000	0.000	0.000	0.000
157	A	176	TYR	0	-0.014	-0.021	37.013	0.002	0.002	0.000	0.000	0.000	0.000
158	A	177	ASN	0	-0.033	-0.025	37.578	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	178	TYR	0	0.067	0.009	41.195	0.002	0.002	0.000	0.000	0.000	0.000
160	A	179	PHE	0	-0.001	-0.008	41.148	0.001	0.001	0.000	0.000	0.000	0.000
161	A	180	MET	0	0.019	0.034	40.116	0.001	0.001	0.000	0.000	0.000	0.000
162	A	181	LEU	0	-0.016	0.007	44.690	0.002	0.002	0.000	0.000	0.000	0.000
163	A	182	PRO	0	0.000	0.001	47.434	0.001	0.001	0.000	0.000	0.000	0.000
164	A	183	ASP	-1	-0.882	-0.939	48.723	0.004	0.004	0.000	0.000	0.000	0.000
165	A	184	LEU	0	-0.037	-0.026	45.012	0.002	0.002	0.000	0.000	0.000	0.000
166	A	185	PHE	0	-0.032	-0.025	48.929	0.001	0.001	0.000	0.000	0.000	0.000
167	A	186	ALA	0	0.001	0.005	51.726	0.000	0.000	0.000	0.000	0.000	0.000
168	A	187	LYS	1	0.906	0.962	47.420	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	188	ILE	0	-0.037	0.001	48.686	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:ALA)