FMO DATABASE

FMODB ID: J3M39

Calculation Name: 4E0E-A-Xray321

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	171
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1638372.321734
FMO2-HF: Nuclear repulsion	1571006.595607
FMO2-HF: Total energy	-67365.726127
FMO2-MP2: Total energy	-67561.016342

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:19:ACE )

Summations of interaction energy for fragment #1(A:19:ACE )

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.
2.866	1.738	13.998	-7.62	-5.248	-0.032

Interaction energy analysis for fragmet #1(A:19:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : -0.011

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	21	GLN	0	0.027	0.022	3.758	0.467	1.771	-0.007	-0.517	-0.779	-0.003
4	A	22	GLN	0	0.026	0.008	5.320	-0.067	-0.067	0.000	0.000	0.000	0.000
5	A	23	LEU	0	-0.029	-0.005	5.211	0.150	0.150	0.000	0.000	0.000	0.000
6	A	24	THR	0	0.019	0.012	8.606	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	25	PRO	0	0.026	0.011	12.296	0.059	0.059	0.000	0.000	0.000	0.000
8	A	26	PRO	0	-0.044	-0.030	14.573	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	27	ALA	0	0.032	0.022	16.846	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	28	GLY	0	0.034	0.016	18.755	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	29	THR	0	-0.024	-0.014	17.921	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	30	PHE	0	-0.006	-0.001	11.955	0.010	0.010	0.000	0.000	0.000	0.000
13	A	31	ARG	1	0.817	0.920	15.557	0.091	0.091	0.000	0.000	0.000	0.000
14	A	32	LEU	0	0.033	0.014	11.715	0.015	0.015	0.000	0.000	0.000	0.000
15	A	33	GLY	0	0.038	0.009	16.311	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	34	ILE	0	-0.035	0.002	17.486	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	35	SER	0	0.037	0.000	20.221	0.009	0.009	0.000	0.000	0.000	0.000
18	A	36	LYS	1	0.887	0.945	23.391	0.104	0.104	0.000	0.000	0.000	0.000
19	A	37	GLY	0	0.018	0.021	25.878	0.004	0.004	0.000	0.000	0.000	0.000
20	A	38	THR	0	0.006	-0.007	28.828	0.001	0.001	0.000	0.000	0.000	0.000
21	A	39	ASP	-1	-0.932	-0.938	28.080	-0.093	-0.093	0.000	0.000	0.000	0.000
22	A	40	SER	0	-0.014	-0.029	24.557	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	41	HIS	0	-0.071	-0.050	20.422	0.026	0.026	0.000	0.000	0.000	0.000
24	A	42	TRP	0	-0.022	-0.042	19.777	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	43	LEU	0	-0.059	-0.023	14.806	0.001	0.001	0.000	0.000	0.000	0.000
26	A	44	ALA	0	0.021	-0.001	17.592	0.004	0.004	0.000	0.000	0.000	0.000
27	A	45	PRO	0	0.003	-0.006	14.127	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	46	GLN	0	-0.027	-0.014	11.416	-0.092	-0.092	0.000	0.000	0.000	0.000
29	A	47	GLU	-1	-0.852	-0.896	13.326	-0.264	-0.264	0.000	0.000	0.000	0.000
30	A	48	LYS	1	0.941	0.969	13.673	0.323	0.323	0.000	0.000	0.000	0.000
31	A	49	VAL	0	0.039	0.017	14.702	0.057	0.057	0.000	0.000	0.000	0.000
32	A	50	LYS	1	0.912	0.946	15.683	0.172	0.172	0.000	0.000	0.000	0.000
33	A	51	GLY	0	0.018	0.002	16.972	0.022	0.022	0.000	0.000	0.000	0.000
34	A	52	ILE	0	0.019	0.020	12.891	0.024	0.024	0.000	0.000	0.000	0.000
35	A	53	ALA	0	-0.018	0.005	9.170	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	54	PHE	0	0.043	0.011	7.814	0.118	0.118	0.000	0.000	0.000	0.000
37	A	55	ARG	1	0.903	0.963	2.296	-0.714	-0.528	1.911	-1.107	-0.989	0.000
38	A	56	TRP	0	0.063	0.035	2.909	0.656	1.261	0.312	-0.313	-0.603	-0.002
39	A	57	LYS	1	0.921	0.963	2.332	2.307	-0.876	11.779	-5.651	-2.946	-0.027
40	A	58	ALA	0	0.049	0.021	4.244	-0.641	-0.681	0.003	-0.032	0.069	0.000
41	A	59	LEU	0	-0.039	-0.020	7.445	0.167	0.167	0.000	0.000	0.000	0.000
42	A	60	PRO	0	-0.027	-0.004	10.487	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	61	ASP	-1	-0.921	-0.948	12.523	0.264	0.264	0.000	0.000	0.000	0.000
44	A	62	THR	0	-0.014	-0.023	15.547	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	63	ARG	1	0.906	0.974	12.712	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	64	GLY	0	0.030	-0.025	12.841	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	65	PHE	0	-0.063	-0.023	7.800	0.058	0.058	0.000	0.000	0.000	0.000
48	A	66	ILE	0	0.051	0.023	7.536	-0.070	-0.070	0.000	0.000	0.000	0.000
49	A	67	LEU	0	-0.064	-0.024	6.205	0.058	0.058	0.000	0.000	0.000	0.000
50	A	68	GLU	-1	-0.889	-0.957	6.330	0.102	0.102	0.000	0.000	0.000	0.000
51	A	69	VAL	0	0.001	-0.004	7.669	-0.247	-0.247	0.000	0.000	0.000	0.000
52	A	70	ALA	0	0.005	0.000	9.751	0.109	0.109	0.000	0.000	0.000	0.000
53	A	71	VAL	0	0.016	0.011	11.407	-0.052	-0.052	0.000	0.000	0.000	0.000
54	A	72	THR	0	-0.047	-0.021	14.611	0.039	0.039	0.000	0.000	0.000	0.000
55	A	73	SER	0	-0.020	-0.030	17.040	0.026	0.026	0.000	0.000	0.000	0.000
56	A	74	LEU	0	0.055	0.037	19.140	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	75	GLN	0	-0.051	-0.029	21.349	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	76	GLN	0	0.044	0.036	19.724	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	77	ALA	0	0.013	-0.003	19.502	0.005	0.005	0.000	0.000	0.000	0.000
60	A	78	ASP	-1	-0.846	-0.911	21.159	-0.099	-0.099	0.000	0.000	0.000	0.000
61	A	79	THR	0	-0.022	-0.017	21.558	0.012	0.012	0.000	0.000	0.000	0.000
62	A	80	LEU	0	-0.029	-0.003	14.545	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	81	PHE	0	0.011	-0.010	18.780	0.024	0.024	0.000	0.000	0.000	0.000
64	A	82	TRP	0	0.021	0.012	16.905	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	83	SER	0	0.016	0.004	18.771	0.015	0.015	0.000	0.000	0.000	0.000
66	A	84	PHE	0	-0.002	-0.012	18.035	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	85	GLY	0	0.027	0.027	20.647	0.010	0.010	0.000	0.000	0.000	0.000
68	A	86	ASN	0	0.012	-0.008	22.250	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	87	CYS	0	-0.065	-0.030	23.400	0.003	0.003	0.000	0.000	0.000	0.000
70	A	88	GLN	0	0.045	0.031	24.580	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	89	PRO	0	-0.062	-0.035	28.656	0.003	0.003	0.000	0.000	0.000	0.000
72	A	90	ASP	-1	-0.905	-0.953	31.040	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	91	MET	0	-0.011	0.030	26.907	0.004	0.004	0.000	0.000	0.000	0.000
74	A	92	ASP	-1	-0.867	-0.920	32.135	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	93	ILE	0	-0.034	-0.017	31.374	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	94	ASN	0	0.026	-0.025	26.920	0.001	0.001	0.000	0.000	0.000	0.000
77	A	95	VAL	0	-0.036	0.009	29.090	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	96	PHE	0	-0.020	-0.024	23.533	0.001	0.001	0.000	0.000	0.000	0.000
79	A	97	SER	0	-0.008	0.006	26.737	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	98	VAL	0	0.010	-0.014	24.965	0.001	0.001	0.000	0.000	0.000	0.000
81	A	99	GLU	-1	-0.919	-0.948	25.425	0.015	0.015	0.000	0.000	0.000	0.000
82	A	100	GLY	0	0.048	0.029	25.005	0.005	0.005	0.000	0.000	0.000	0.000
83	A	101	GLN	0	-0.020	-0.008	19.360	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	102	ALA	0	-0.014	0.003	20.275	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	103	PHE	0	-0.007	0.000	19.275	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	104	THR	0	-0.026	-0.010	21.818	0.009	0.009	0.000	0.000	0.000	0.000
87	A	105	CYS	0	-0.060	-0.016	22.968	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	106	TYR	0	0.028	0.014	24.720	0.006	0.006	0.000	0.000	0.000	0.000
89	A	107	TYR	0	0.009	-0.016	21.843	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	108	GLY	0	0.018	-0.003	27.797	0.006	0.006	0.000	0.000	0.000	0.000
91	A	109	GLU	-1	-0.897	-0.947	29.974	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	110	SER	0	0.024	-0.013	33.187	0.003	0.003	0.000	0.000	0.000	0.000
93	A	111	MET	0	-0.006	-0.001	35.285	0.003	0.003	0.000	0.000	0.000	0.000
94	A	112	LYS	1	0.929	0.966	28.337	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	113	LEU	0	0.020	0.034	29.722	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	114	ARG	1	0.923	0.957	24.440	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	115	THR	0	0.023	0.003	23.679	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	116	LEU	0	-0.060	-0.011	17.929	0.008	0.008	0.000	0.000	0.000	0.000
99	A	117	GLN	0	0.033	0.009	19.461	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	118	ALA	0	0.018	0.007	16.984	0.007	0.007	0.000	0.000	0.000	0.000
101	A	119	VAL	0	0.000	0.010	15.806	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	120	THR	0	-0.051	-0.036	15.430	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	121	PRO	0	-0.014	-0.028	15.102	0.012	0.012	0.000	0.000	0.000	0.000
104	A	122	THR	0	-0.018	-0.024	17.686	0.008	0.008	0.000	0.000	0.000	0.000
105	A	123	ASP	-1	-0.859	-0.934	21.454	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	124	ASP	-1	-0.838	-0.869	23.938	-0.047	-0.047	0.000	0.000	0.000	0.000
107	A	125	ILE	0	-0.042	-0.033	21.852	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	126	ARG	1	0.880	0.940	25.171	0.051	0.051	0.000	0.000	0.000	0.000
109	A	127	LEU	0	0.013	0.005	26.861	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	128	SER	0	0.035	0.028	27.400	0.001	0.001	0.000	0.000	0.000	0.000
111	A	129	ASN	0	-0.036	-0.044	29.367	0.000	0.000	0.000	0.000	0.000	0.000
112	A	130	GLY	0	0.050	0.011	27.731	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	131	ARG	1	0.907	0.950	28.672	0.038	0.038	0.000	0.000	0.000	0.000
114	A	132	GLN	0	-0.044	-0.031	30.854	0.002	0.002	0.000	0.000	0.000	0.000
115	A	133	ASP	-1	-0.749	-0.872	25.827	-0.093	-0.093	0.000	0.000	0.000	0.000
116	A	134	LYS	1	0.947	0.991	26.548	0.090	0.090	0.000	0.000	0.000	0.000
117	A	135	THR	0	-0.014	-0.013	25.844	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	136	PRO	0	0.032	0.017	22.292	0.008	0.008	0.000	0.000	0.000	0.000
119	A	137	LEU	0	0.028	0.013	24.626	0.009	0.009	0.000	0.000	0.000	0.000
120	A	138	LEU	0	-0.041	-0.015	27.737	0.008	0.008	0.000	0.000	0.000	0.000
121	A	139	LEU	0	0.001	0.010	24.385	0.005	0.005	0.000	0.000	0.000	0.000
122	A	140	TYR	0	-0.060	-0.071	25.818	0.005	0.005	0.000	0.000	0.000	0.000
123	A	141	GLU	-1	-0.862	-0.925	27.809	-0.044	-0.044	0.000	0.000	0.000	0.000
124	A	142	SER	0	-0.112	-0.038	30.264	0.005	0.005	0.000	0.000	0.000	0.000
125	A	143	GLY	0	0.096	0.038	32.630	0.002	0.002	0.000	0.000	0.000	0.000
126	A	144	LYS	1	0.846	0.933	35.475	0.042	0.042	0.000	0.000	0.000	0.000
127	A	145	ARG	1	1.018	1.018	35.404	0.024	0.024	0.000	0.000	0.000	0.000
128	A	146	THR	0	-0.048	-0.050	32.243	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	147	ASP	-1	-0.813	-0.893	35.508	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	148	ARG	1	0.804	0.899	30.019	0.023	0.023	0.000	0.000	0.000	0.000
131	A	149	PRO	0	-0.052	-0.025	29.658	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	150	VAL	0	-0.031	-0.010	24.822	0.000	0.000	0.000	0.000	0.000	0.000
133	A	151	LEU	0	0.005	0.014	22.938	0.002	0.002	0.000	0.000	0.000	0.000
134	A	152	ALA	0	-0.002	-0.017	22.732	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	153	GLY	0	0.044	0.032	21.609	0.011	0.011	0.000	0.000	0.000	0.000
136	A	154	ARG	1	0.909	0.975	21.600	0.048	0.048	0.000	0.000	0.000	0.000
137	A	155	CYS	0	-0.025	-0.007	18.609	0.011	0.011	0.000	0.000	0.000	0.000
138	A	156	PRO	0	0.010	-0.002	20.284	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	157	LEU	0	-0.016	0.004	16.946	0.000	0.000	0.000	0.000	0.000	0.000
140	A	158	ALA	0	0.051	0.016	19.636	0.011	0.011	0.000	0.000	0.000	0.000
141	A	159	ALA	0	-0.021	-0.002	19.093	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	160	ASN	0	-0.041	-0.018	17.623	0.007	0.007	0.000	0.000	0.000	0.000
143	A	161	SER	0	-0.029	-0.011	16.891	0.022	0.022	0.000	0.000	0.000	0.000
144	A	162	LYS	1	0.934	0.963	10.431	-0.067	-0.067	0.000	0.000	0.000	0.000
145	A	163	LEU	0	0.015	0.016	12.702	0.031	0.031	0.000	0.000	0.000	0.000
146	A	164	TYR	0	-0.017	-0.021	9.038	-0.042	-0.042	0.000	0.000	0.000	0.000
147	A	165	PHE	0	0.018	0.008	10.866	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	166	CYS	0	-0.032	-0.009	10.806	0.058	0.058	0.000	0.000	0.000	0.000
149	A	167	PHE	0	0.010	0.033	12.445	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	168	TYR	0	0.011	-0.012	13.535	0.042	0.042	0.000	0.000	0.000	0.000
151	A	169	GLU	-1	-0.879	-0.937	16.076	0.041	0.041	0.000	0.000	0.000	0.000
152	A	170	GLN	0	0.018	0.005	19.381	0.017	0.017	0.000	0.000	0.000	0.000
153	A	171	ASN	0	-0.030	-0.014	22.094	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	172	ALA	0	0.029	0.013	24.668	0.000	0.000	0.000	0.000	0.000	0.000
155	A	173	ARG	1	0.908	0.965	27.990	-0.062	-0.062	0.000	0.000	0.000	0.000
156	A	174	ALA	0	0.015	0.010	30.101	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	175	ASP	-1	-0.895	-0.950	33.665	0.051	0.051	0.000	0.000	0.000	0.000
158	A	176	TYR	0	-0.011	-0.015	35.733	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	177	ASN	0	-0.026	-0.023	36.625	0.001	0.001	0.000	0.000	0.000	0.000
160	A	178	TYR	0	0.063	0.006	40.165	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	179	PHE	0	-0.001	-0.009	40.281	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	180	MET	0	0.012	0.029	38.623	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	181	LEU	0	-0.017	0.009	43.439	0.000	0.000	0.000	0.000	0.000	0.000
164	A	182	PRO	0	-0.001	0.003	46.257	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	183	ASP	-1	-0.875	-0.941	47.283	0.029	0.029	0.000	0.000	0.000	0.000
166	A	184	LEU	0	-0.037	-0.022	43.672	0.000	0.000	0.000	0.000	0.000	0.000
167	A	185	PHE	0	-0.030	-0.024	47.469	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	186	ALA	0	0.002	0.006	50.397	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	187	LYS	1	0.905	0.957	45.668	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	188	ILE	0	-0.064	-0.024	47.315	0.000	0.000	0.000	0.000	0.000	0.000
171	A	189	NME	0	0.020	0.024	51.106	-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:19:ACE )