FMO DATABASE

FMODB ID: GN1L1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1630835.212082
FMO2-HF: Nuclear repulsion	1563640.342814
FMO2-HF: Total energy	-67194.869268
FMO2-MP2: Total energy	-67389.623643

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.
-13.244	-7.869	2.133	-3.436	-4.075	0.005

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 : 0.016 / 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	0.026	0.008	3.397	-1.667	-0.023	0.008	-0.941	-0.712	-0.001
4	A	23	LEU	0	-0.025	-0.004	4.935	0.249	0.249	0.000	0.000	0.000	0.000
5	A	24	THR	0	0.017	0.011	7.344	0.200	0.200	0.000	0.000	0.000	0.000
6	A	25	PRO	0	0.023	0.012	11.108	0.049	0.049	0.000	0.000	0.000	0.000
7	A	26	PRO	0	-0.043	-0.032	13.767	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	27	ALA	0	0.033	0.023	16.491	0.000	0.000	0.000	0.000	0.000	0.000
9	A	28	GLY	0	0.037	0.016	17.739	0.008	0.008	0.000	0.000	0.000	0.000
10	A	29	THR	0	-0.028	-0.015	16.208	-0.059	-0.059	0.000	0.000	0.000	0.000
11	A	30	PHE	0	-0.007	-0.001	10.819	0.040	0.040	0.000	0.000	0.000	0.000
12	A	31	ARG	1	0.818	0.921	13.548	0.122	0.122	0.000	0.000	0.000	0.000
13	A	32	LEU	0	0.030	0.014	10.190	0.064	0.064	0.000	0.000	0.000	0.000
14	A	33	GLY	0	0.041	0.010	14.475	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	34	ILE	0	-0.036	0.001	15.325	0.044	0.044	0.000	0.000	0.000	0.000
16	A	35	SER	0	0.045	0.003	18.159	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	36	LYS	1	0.877	0.941	21.393	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	37	GLY	0	0.019	0.021	23.611	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	38	THR	0	0.006	-0.007	26.920	0.001	0.001	0.000	0.000	0.000	0.000
20	A	39	ASP	-1	-0.930	-0.938	25.369	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	40	SER	0	-0.015	-0.030	22.282	0.008	0.008	0.000	0.000	0.000	0.000
22	A	41	HIS	0	-0.074	-0.051	17.073	0.020	0.020	0.000	0.000	0.000	0.000
23	A	42	TRP	0	-0.015	-0.039	17.735	0.006	0.006	0.000	0.000	0.000	0.000
24	A	43	LEU	0	-0.063	-0.025	12.030	0.000	0.000	0.000	0.000	0.000	0.000
25	A	44	ALA	0	0.021	0.000	14.309	-0.039	-0.039	0.000	0.000	0.000	0.000
26	A	45	PRO	0	0.005	-0.006	11.426	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	46	GLN	0	-0.029	-0.014	7.829	-0.197	-0.197	0.000	0.000	0.000	0.000
28	A	47	GLU	-1	-0.852	-0.896	9.677	-0.209	-0.209	0.000	0.000	0.000	0.000
29	A	48	LYS	1	0.940	0.969	9.581	0.343	0.343	0.000	0.000	0.000	0.000
30	A	49	VAL	0	0.039	0.017	11.075	0.021	0.021	0.000	0.000	0.000	0.000
31	A	50	LYS	1	0.911	0.946	12.391	0.056	0.056	0.000	0.000	0.000	0.000
32	A	51	GLY	0	0.020	0.003	14.023	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	52	ILE	0	0.018	0.018	10.882	0.065	0.065	0.000	0.000	0.000	0.000
34	A	53	ALA	0	-0.020	0.005	6.847	-0.106	-0.106	0.000	0.000	0.000	0.000
35	A	54	PHE	0	0.042	0.011	5.992	0.110	0.110	0.000	0.000	0.000	0.000
36	A	55	ARG	1	0.937	0.975	3.235	-6.648	-5.335	0.143	-0.634	-0.823	0.002
37	A	56	TRP	0	0.061	0.035	2.080	-4.250	-2.842	1.841	-1.327	-1.923	0.008
38	A	57	LYS	1	0.916	0.951	3.144	-2.624	-1.614	0.141	-0.534	-0.617	-0.004
39	A	58	ALA	0	0.053	0.020	5.926	-0.218	-0.218	0.000	0.000	0.000	0.000
40	A	59	LEU	0	-0.038	-0.021	8.748	0.186	0.186	0.000	0.000	0.000	0.000
41	A	60	PRO	0	-0.027	-0.004	12.257	-0.066	-0.066	0.000	0.000	0.000	0.000
42	A	61	ASP	-1	-0.922	-0.949	14.252	0.112	0.112	0.000	0.000	0.000	0.000
43	A	62	THR	0	-0.014	-0.023	16.646	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	63	ARG	1	0.907	0.974	12.461	0.355	0.355	0.000	0.000	0.000	0.000
45	A	64	GLY	0	0.034	-0.024	13.248	0.013	0.013	0.000	0.000	0.000	0.000
46	A	65	PHE	0	-0.070	-0.026	7.990	-0.106	-0.106	0.000	0.000	0.000	0.000
47	A	66	ILE	0	0.053	0.024	8.619	0.027	0.027	0.000	0.000	0.000	0.000
48	A	67	LEU	0	-0.064	-0.023	6.442	0.173	0.173	0.000	0.000	0.000	0.000
49	A	68	GLU	-1	-0.891	-0.958	7.067	1.840	1.840	0.000	0.000	0.000	0.000
50	A	69	VAL	0	0.001	-0.004	8.039	0.298	0.298	0.000	0.000	0.000	0.000
51	A	70	ALA	0	0.005	0.000	9.557	-0.092	-0.092	0.000	0.000	0.000	0.000
52	A	71	VAL	0	0.017	0.011	11.165	-0.069	-0.069	0.000	0.000	0.000	0.000
53	A	72	THR	0	-0.049	-0.022	13.347	0.020	0.020	0.000	0.000	0.000	0.000
54	A	73	SER	0	-0.016	-0.029	15.799	-0.053	-0.053	0.000	0.000	0.000	0.000
55	A	74	LEU	0	0.056	0.038	17.243	0.004	0.004	0.000	0.000	0.000	0.000
56	A	75	GLN	0	-0.054	-0.031	18.584	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	76	GLN	0	0.047	0.036	16.171	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	77	ALA	0	0.010	-0.004	17.368	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	78	ASP	-1	-0.844	-0.909	19.331	0.082	0.082	0.000	0.000	0.000	0.000
60	A	79	THR	0	-0.025	-0.018	20.569	0.024	0.024	0.000	0.000	0.000	0.000
61	A	80	LEU	0	-0.027	-0.003	13.840	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	81	PHE	0	0.016	-0.008	17.590	0.008	0.008	0.000	0.000	0.000	0.000
63	A	82	TRP	0	0.017	0.011	15.851	-0.044	-0.044	0.000	0.000	0.000	0.000
64	A	83	SER	0	0.014	0.004	17.346	0.008	0.008	0.000	0.000	0.000	0.000
65	A	84	PHE	0	-0.001	-0.012	16.844	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	85	GLY	0	0.031	0.028	19.323	0.028	0.028	0.000	0.000	0.000	0.000
67	A	86	ASN	0	0.015	-0.006	20.685	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	87	CYS	0	-0.066	-0.032	21.495	0.019	0.019	0.000	0.000	0.000	0.000
69	A	88	GLN	0	0.041	0.030	23.364	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	89	PRO	0	-0.061	-0.035	27.184	0.011	0.011	0.000	0.000	0.000	0.000
71	A	90	ASP	-1	-0.905	-0.953	29.647	-0.133	-0.133	0.000	0.000	0.000	0.000
72	A	91	MET	0	-0.010	0.030	26.005	0.006	0.006	0.000	0.000	0.000	0.000
73	A	92	ASP	-1	-0.867	-0.920	31.007	-0.078	-0.078	0.000	0.000	0.000	0.000
74	A	93	ILE	0	-0.034	-0.017	30.628	0.006	0.006	0.000	0.000	0.000	0.000
75	A	94	ASN	0	0.022	-0.025	25.761	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	95	VAL	0	-0.033	0.010	28.357	0.004	0.004	0.000	0.000	0.000	0.000
77	A	96	PHE	0	-0.019	-0.024	22.732	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	97	SER	0	-0.009	0.006	26.559	0.005	0.005	0.000	0.000	0.000	0.000
79	A	98	VAL	0	0.009	-0.015	25.043	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	99	GLU	-1	-0.918	-0.947	25.814	0.039	0.039	0.000	0.000	0.000	0.000
81	A	100	GLY	0	0.047	0.029	25.725	0.013	0.013	0.000	0.000	0.000	0.000
82	A	101	GLN	0	-0.019	-0.008	20.385	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	102	ALA	0	-0.015	0.002	20.767	0.009	0.009	0.000	0.000	0.000	0.000
84	A	103	PHE	0	-0.006	0.000	18.655	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	104	THR	0	-0.025	-0.009	22.091	0.004	0.004	0.000	0.000	0.000	0.000
86	A	105	CYS	0	-0.058	-0.016	22.456	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	106	TYR	0	0.025	0.013	24.323	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	107	TYR	0	0.012	-0.014	21.539	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	108	GLY	0	0.018	-0.003	27.061	0.000	0.000	0.000	0.000	0.000	0.000
90	A	109	GLU	-1	-0.899	-0.947	29.294	-0.085	-0.085	0.000	0.000	0.000	0.000
91	A	110	SER	0	0.024	-0.013	32.756	0.004	0.004	0.000	0.000	0.000	0.000
92	A	111	MET	0	-0.007	-0.002	35.069	0.004	0.004	0.000	0.000	0.000	0.000
93	A	112	LYS	1	0.929	0.966	28.125	0.117	0.117	0.000	0.000	0.000	0.000
94	A	113	LEU	0	0.019	0.034	29.341	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	114	ARG	1	0.925	0.958	24.296	0.120	0.120	0.000	0.000	0.000	0.000
96	A	115	THR	0	0.019	0.000	23.963	0.005	0.005	0.000	0.000	0.000	0.000
97	A	116	LEU	0	-0.060	-0.010	17.310	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	117	GLN	0	0.037	0.010	19.669	0.013	0.013	0.000	0.000	0.000	0.000
99	A	118	ALA	0	0.019	0.007	17.082	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	119	VAL	0	-0.004	0.009	16.673	0.008	0.008	0.000	0.000	0.000	0.000
101	A	120	THR	0	-0.048	-0.035	15.956	0.014	0.014	0.000	0.000	0.000	0.000
102	A	121	PRO	0	-0.006	-0.026	15.618	0.011	0.011	0.000	0.000	0.000	0.000
103	A	122	THR	0	-0.020	-0.020	18.310	0.004	0.004	0.000	0.000	0.000	0.000
104	A	123	ASP	-1	-0.858	-0.932	21.867	0.080	0.080	0.000	0.000	0.000	0.000
105	A	124	ASP	-1	-0.839	-0.871	24.046	0.027	0.027	0.000	0.000	0.000	0.000
106	A	125	ILE	0	-0.041	-0.032	21.954	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	126	ARG	1	0.880	0.941	24.813	0.002	0.002	0.000	0.000	0.000	0.000
108	A	127	LEU	0	0.016	0.006	25.982	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	128	SER	0	0.035	0.028	26.079	0.004	0.004	0.000	0.000	0.000	0.000
110	A	129	ASN	0	-0.038	-0.045	28.089	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	130	GLY	0	0.050	0.011	25.875	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	131	ARG	1	0.910	0.953	26.613	0.077	0.077	0.000	0.000	0.000	0.000
113	A	132	GLN	0	-0.045	-0.031	28.895	0.004	0.004	0.000	0.000	0.000	0.000
114	A	133	ASP	-1	-0.746	-0.871	23.724	-0.152	-0.152	0.000	0.000	0.000	0.000
115	A	134	LYS	1	0.941	0.989	24.302	0.121	0.121	0.000	0.000	0.000	0.000
116	A	135	THR	0	-0.016	-0.013	23.599	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	136	PRO	0	0.043	0.021	20.376	0.004	0.004	0.000	0.000	0.000	0.000
118	A	137	LEU	0	0.028	0.013	22.861	0.008	0.008	0.000	0.000	0.000	0.000
119	A	138	LEU	0	-0.049	-0.017	26.164	0.005	0.005	0.000	0.000	0.000	0.000
120	A	139	LEU	0	0.002	0.011	22.747	0.001	0.001	0.000	0.000	0.000	0.000
121	A	140	TYR	0	-0.066	-0.073	24.818	0.001	0.001	0.000	0.000	0.000	0.000
122	A	141	GLU	-1	-0.859	-0.925	26.525	0.001	0.001	0.000	0.000	0.000	0.000
123	A	142	SER	0	-0.112	-0.038	28.775	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	143	GLY	0	0.096	0.039	31.132	0.004	0.004	0.000	0.000	0.000	0.000
125	A	144	LYS	1	0.848	0.934	33.909	0.053	0.053	0.000	0.000	0.000	0.000
126	A	145	ARG	1	1.019	1.018	33.905	0.043	0.043	0.000	0.000	0.000	0.000
127	A	146	THR	0	-0.052	-0.053	30.741	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	147	ASP	-1	-0.811	-0.893	34.106	-0.050	-0.050	0.000	0.000	0.000	0.000
129	A	148	ARG	1	0.805	0.900	28.496	0.091	0.091	0.000	0.000	0.000	0.000
130	A	149	PRO	0	-0.054	-0.025	28.553	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	150	VAL	0	-0.031	-0.009	23.330	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	151	LEU	0	0.010	0.015	22.040	0.014	0.014	0.000	0.000	0.000	0.000
133	A	152	ALA	0	-0.007	-0.019	21.616	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	153	GLY	0	0.043	0.032	20.809	0.013	0.013	0.000	0.000	0.000	0.000
135	A	154	ARG	1	0.907	0.975	20.732	-0.065	-0.065	0.000	0.000	0.000	0.000
136	A	155	CYS	0	-0.036	-0.015	18.262	0.019	0.019	0.000	0.000	0.000	0.000
137	A	156	PRO	0	0.013	-0.002	19.871	0.006	0.006	0.000	0.000	0.000	0.000
138	A	157	LEU	0	-0.015	0.005	16.201	0.031	0.031	0.000	0.000	0.000	0.000
139	A	158	ALA	0	0.051	0.016	19.306	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	159	ALA	0	-0.022	-0.002	18.724	0.038	0.038	0.000	0.000	0.000	0.000
141	A	160	ASN	0	-0.040	-0.018	17.430	0.033	0.033	0.000	0.000	0.000	0.000
142	A	161	SER	0	-0.032	-0.012	16.865	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	162	LYS	1	0.935	0.963	11.986	-1.042	-1.042	0.000	0.000	0.000	0.000
144	A	163	LEU	0	0.016	0.017	13.537	-0.077	-0.077	0.000	0.000	0.000	0.000
145	A	164	TYR	0	-0.021	-0.023	11.258	0.105	0.105	0.000	0.000	0.000	0.000
146	A	165	PHE	0	0.023	0.010	11.367	-0.111	-0.111	0.000	0.000	0.000	0.000
147	A	166	CYS	0	-0.036	-0.011	11.617	0.075	0.075	0.000	0.000	0.000	0.000
148	A	167	PHE	0	0.012	0.033	12.685	-0.044	-0.044	0.000	0.000	0.000	0.000
149	A	168	TYR	0	0.013	-0.011	13.912	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	169	GLU	-1	-0.884	-0.939	16.600	-0.145	-0.145	0.000	0.000	0.000	0.000
151	A	170	GLN	0	0.019	0.005	19.824	0.024	0.024	0.000	0.000	0.000	0.000
152	A	171	ASN	0	-0.028	-0.013	22.953	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	172	ALA	0	0.029	0.013	25.560	0.010	0.010	0.000	0.000	0.000	0.000
154	A	173	ARG	1	0.907	0.964	28.779	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	174	ALA	0	0.016	0.011	31.212	0.004	0.004	0.000	0.000	0.000	0.000
156	A	175	ASP	-1	-0.895	-0.950	34.660	0.020	0.020	0.000	0.000	0.000	0.000
157	A	176	TYR	0	-0.010	-0.015	36.980	0.001	0.001	0.000	0.000	0.000	0.000
158	A	177	ASN	0	-0.027	-0.022	37.641	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	178	TYR	0	0.064	0.006	41.129	0.002	0.002	0.000	0.000	0.000	0.000
160	A	179	PHE	0	-0.002	-0.010	41.308	0.001	0.001	0.000	0.000	0.000	0.000
161	A	180	MET	0	0.013	0.029	40.043	0.001	0.001	0.000	0.000	0.000	0.000
162	A	181	LEU	0	-0.016	0.010	44.422	0.002	0.002	0.000	0.000	0.000	0.000
163	A	182	PRO	0	-0.001	0.003	47.381	0.001	0.001	0.000	0.000	0.000	0.000
164	A	183	ASP	-1	-0.876	-0.941	48.727	0.004	0.004	0.000	0.000	0.000	0.000
165	A	184	LEU	0	-0.036	-0.021	45.033	0.002	0.002	0.000	0.000	0.000	0.000
166	A	185	PHE	0	-0.030	-0.023	48.891	0.001	0.001	0.000	0.000	0.000	0.000
167	A	186	ALA	0	0.002	0.006	51.691	0.001	0.001	0.000	0.000	0.000	0.000
168	A	187	LYS	1	0.904	0.961	47.479	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	188	ILE	0	-0.040	-0.002	48.716	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)