FMO DATABASE

FMODB ID: VQGV1

Calculation Name: 2FG1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FG1

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A8B0

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	157
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1580188.978829
FMO2-HF: Nuclear repulsion	1518160.511953
FMO2-HF: Total energy	-62028.466876
FMO2-MP2: Total energy	-62207.590478

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:ASN)

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

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.
-2.082	0.381	0.005	-1.052	-1.416	-0.001

Interaction energy analysis for fragmet #1(A:-1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.033

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	1	MET	0	-0.057	-0.023	3.198	-0.681	1.386	0.006	-0.974	-1.100	-0.001
4	A	2	GLU	-1	-0.919	-0.964	4.046	-3.480	-3.186	0.001	-0.061	-0.234	0.000
5	A	3	ILE	0	-0.046	-0.022	6.664	0.345	0.345	0.000	0.000	0.000	0.000
6	A	4	LEU	0	0.016	0.023	10.178	-0.154	-0.154	0.000	0.000	0.000	0.000
7	A	5	TYR	0	-0.008	-0.040	11.812	0.206	0.206	0.000	0.000	0.000	0.000
8	A	6	ILE	0	0.000	-0.005	15.326	-0.080	-0.080	0.000	0.000	0.000	0.000
9	A	7	LYS	1	0.961	0.984	18.732	0.312	0.312	0.000	0.000	0.000	0.000
10	A	8	GLY	0	0.008	0.000	22.405	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	9	ASP	-1	-0.805	-0.889	24.529	0.005	0.005	0.000	0.000	0.000	0.000
12	A	10	ALA	0	0.037	0.012	22.374	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	11	THR	0	-0.072	-0.056	23.689	0.005	0.005	0.000	0.000	0.000	0.000
14	A	12	ALA	0	-0.045	-0.025	25.974	0.001	0.001	0.000	0.000	0.000	0.000
15	A	13	PRO	0	0.016	0.025	21.268	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	14	ILE	0	0.074	0.038	17.653	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	15	GLY	0	0.019	0.010	19.183	0.012	0.012	0.000	0.000	0.000	0.000
18	A	16	SER	0	-0.020	-0.012	19.578	0.042	0.042	0.000	0.000	0.000	0.000
19	A	17	GLY	0	0.025	0.015	19.590	0.014	0.014	0.000	0.000	0.000	0.000
20	A	18	VAL	0	0.004	-0.003	19.672	0.006	0.006	0.000	0.000	0.000	0.000
21	A	19	LYS	1	0.788	0.902	19.052	0.147	0.147	0.000	0.000	0.000	0.000
22	A	20	VAL	0	0.032	0.006	18.967	0.006	0.006	0.000	0.000	0.000	0.000
23	A	21	ILE	0	0.007	0.002	19.565	0.013	0.013	0.000	0.000	0.000	0.000
24	A	22	THR	0	0.006	0.009	18.350	0.021	0.021	0.000	0.000	0.000	0.000
25	A	23	HIS	0	-0.063	-0.058	21.163	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	24	ILE	0	0.002	0.011	22.031	0.015	0.015	0.000	0.000	0.000	0.000
27	A	25	CYS	0	-0.037	-0.003	25.306	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	26	ASN	0	-0.006	-0.014	28.626	0.016	0.016	0.000	0.000	0.000	0.000
29	A	27	ASP	-1	-0.692	-0.821	31.368	0.199	0.199	0.000	0.000	0.000	0.000
30	A	28	ILE	0	-0.034	-0.016	33.283	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	29	GLY	0	0.075	0.046	35.419	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	30	GLY	0	-0.012	-0.010	35.830	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	31	TRP	0	-0.040	-0.026	30.200	0.008	0.008	0.000	0.000	0.000	0.000
34	A	32	GLY	0	0.039	0.001	34.901	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	33	LYS	1	0.896	0.950	34.112	-0.105	-0.105	0.000	0.000	0.000	0.000
36	A	34	GLY	0	0.040	0.030	30.799	0.011	0.011	0.000	0.000	0.000	0.000
37	A	35	PHE	0	0.058	0.011	25.399	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	36	VAL	0	0.063	0.032	28.984	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	37	LEU	0	-0.006	0.003	31.082	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	38	ALA	0	-0.032	-0.020	29.399	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	39	LEU	0	0.003	0.009	26.937	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	40	SER	0	-0.010	-0.028	30.868	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	41	LYS	1	0.851	0.951	31.535	0.008	0.008	0.000	0.000	0.000	0.000
44	A	42	LYS	1	0.788	0.904	28.847	0.027	0.027	0.000	0.000	0.000	0.000
45	A	43	TRP	0	-0.015	-0.027	26.981	0.003	0.003	0.000	0.000	0.000	0.000
46	A	44	LYS	1	0.910	0.930	33.959	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	45	MET	0	0.047	0.026	32.790	0.005	0.005	0.000	0.000	0.000	0.000
48	A	46	PRO	0	0.009	0.002	29.700	0.007	0.007	0.000	0.000	0.000	0.000
49	A	47	GLU	-1	-0.741	-0.806	31.699	0.071	0.071	0.000	0.000	0.000	0.000
50	A	48	GLU	-1	-0.854	-0.923	34.459	0.080	0.080	0.000	0.000	0.000	0.000
51	A	49	ALA	0	0.022	0.018	32.860	0.004	0.004	0.000	0.000	0.000	0.000
52	A	50	TYR	0	0.000	-0.002	31.555	0.001	0.001	0.000	0.000	0.000	0.000
53	A	51	ARG	1	0.805	0.874	33.871	-0.077	-0.077	0.000	0.000	0.000	0.000
54	A	52	GLN	0	-0.089	-0.060	37.600	0.002	0.002	0.000	0.000	0.000	0.000
55	A	53	TRP	0	-0.009	0.002	28.669	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	54	TYR	0	0.008	0.012	36.005	0.000	0.000	0.000	0.000	0.000	0.000
57	A	55	LYS	1	0.903	0.947	37.309	-0.081	-0.081	0.000	0.000	0.000	0.000
58	A	56	SER	0	-0.032	-0.011	37.444	0.001	0.001	0.000	0.000	0.000	0.000
59	A	57	GLN	0	-0.081	-0.055	37.437	0.007	0.007	0.000	0.000	0.000	0.000
60	A	58	GLU	-1	-0.896	-0.946	36.184	0.135	0.135	0.000	0.000	0.000	0.000
61	A	59	GLU	-1	-0.926	-0.961	31.058	0.226	0.226	0.000	0.000	0.000	0.000
62	A	60	PHE	0	-0.062	-0.005	31.657	0.014	0.014	0.000	0.000	0.000	0.000
63	A	61	THR	0	0.000	-0.014	30.641	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	62	LEU	0	-0.044	-0.048	28.536	0.014	0.014	0.000	0.000	0.000	0.000
65	A	63	GLY	0	-0.012	-0.019	24.818	0.010	0.010	0.000	0.000	0.000	0.000
66	A	64	ALA	0	0.029	0.052	24.846	0.025	0.025	0.000	0.000	0.000	0.000
67	A	65	VAL	0	-0.060	-0.040	22.253	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	66	GLN	0	0.061	0.041	25.739	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	67	PHE	0	-0.042	-0.026	21.172	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	68	VAL	0	0.008	0.006	26.522	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	69	ASN	0	-0.079	-0.052	27.716	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	70	VAL	0	-0.013	-0.008	27.858	0.000	0.000	0.000	0.000	0.000	0.000
73	A	71	GLU	-1	-0.759	-0.866	28.681	-0.044	-0.044	0.000	0.000	0.000	0.000
74	A	72	ASN	0	0.014	-0.002	28.771	0.015	0.015	0.000	0.000	0.000	0.000
75	A	73	LYS	1	0.934	0.975	24.176	0.079	0.079	0.000	0.000	0.000	0.000
76	A	74	LEU	0	0.013	0.019	23.545	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	75	TYR	0	0.024	-0.003	23.129	0.008	0.008	0.000	0.000	0.000	0.000
78	A	76	VAL	0	-0.023	-0.001	24.146	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	77	ALA	0	0.030	0.008	22.231	0.006	0.006	0.000	0.000	0.000	0.000
80	A	78	ASN	0	-0.019	-0.021	24.137	0.008	0.008	0.000	0.000	0.000	0.000
81	A	79	MET	0	0.011	0.012	19.950	0.024	0.024	0.000	0.000	0.000	0.000
82	A	80	ILE	0	0.012	0.032	24.903	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	81	GLY	0	0.063	0.021	24.674	0.024	0.024	0.000	0.000	0.000	0.000
84	A	82	GLN	0	-0.111	-0.077	25.579	0.018	0.018	0.000	0.000	0.000	0.000
85	A	83	HIS	0	-0.040	-0.034	28.490	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	84	GLY	0	0.033	0.014	31.972	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	85	ILE	0	-0.023	-0.025	33.145	0.005	0.005	0.000	0.000	0.000	0.000
88	A	86	TYR	0	0.016	-0.001	34.615	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	87	LYS	1	0.928	0.964	34.361	-0.143	-0.143	0.000	0.000	0.000	0.000
90	A	88	ASP	-1	-0.730	-0.840	35.192	0.190	0.190	0.000	0.000	0.000	0.000
91	A	89	SER	0	0.008	-0.016	37.183	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	90	LYS	1	0.868	0.928	34.425	-0.224	-0.224	0.000	0.000	0.000	0.000
93	A	91	GLY	0	-0.024	-0.014	35.834	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	92	LEU	0	-0.036	0.000	29.439	0.004	0.004	0.000	0.000	0.000	0.000
95	A	93	PRO	0	0.017	0.003	29.278	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	94	PRO	0	0.026	0.035	30.208	0.017	0.017	0.000	0.000	0.000	0.000
97	A	95	ILE	0	-0.055	-0.007	23.504	0.010	0.010	0.000	0.000	0.000	0.000
98	A	96	ARG	1	0.868	0.934	25.833	-0.282	-0.282	0.000	0.000	0.000	0.000
99	A	97	TYR	0	0.082	0.030	20.336	0.003	0.003	0.000	0.000	0.000	0.000
100	A	98	ASP	-1	-0.858	-0.923	20.805	0.473	0.473	0.000	0.000	0.000	0.000
101	A	99	ALA	0	0.071	0.038	22.137	0.028	0.028	0.000	0.000	0.000	0.000
102	A	100	VAL	0	0.016	0.000	18.997	0.000	0.000	0.000	0.000	0.000	0.000
103	A	101	ARG	1	0.800	0.879	13.795	-1.184	-1.184	0.000	0.000	0.000	0.000
104	A	102	GLN	0	-0.043	-0.016	18.382	0.054	0.054	0.000	0.000	0.000	0.000
105	A	103	CYS	0	-0.023	0.001	20.809	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	104	LEU	0	0.016	-0.013	15.336	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	105	LYS	1	0.837	0.912	15.227	-0.907	-0.907	0.000	0.000	0.000	0.000
108	A	106	GLU	-1	-0.805	-0.904	17.552	0.312	0.312	0.000	0.000	0.000	0.000
109	A	107	VAL	0	-0.033	-0.026	16.540	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	108	ALA	0	0.007	0.017	13.891	-0.037	-0.037	0.000	0.000	0.000	0.000
111	A	109	LEU	0	0.018	0.018	15.585	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	110	PHE	0	0.031	0.020	18.012	-0.055	-0.055	0.000	0.000	0.000	0.000
113	A	111	THR	0	-0.017	-0.026	15.154	-0.079	-0.079	0.000	0.000	0.000	0.000
114	A	112	ILE	0	0.023	0.012	12.591	-0.062	-0.062	0.000	0.000	0.000	0.000
115	A	113	ALA	0	-0.035	-0.009	16.179	-0.063	-0.063	0.000	0.000	0.000	0.000
116	A	114	HIS	1	0.780	0.880	19.797	-0.214	-0.214	0.000	0.000	0.000	0.000
117	A	115	LYS	1	0.938	0.972	16.757	-0.173	-0.173	0.000	0.000	0.000	0.000
118	A	116	ALA	0	-0.040	-0.005	17.208	-0.064	-0.064	0.000	0.000	0.000	0.000
119	A	117	SER	0	0.029	0.018	14.695	0.022	0.022	0.000	0.000	0.000	0.000
120	A	118	VAL	0	0.024	0.001	14.413	0.001	0.001	0.000	0.000	0.000	0.000
121	A	119	HIS	0	0.007	0.023	15.761	-0.067	-0.067	0.000	0.000	0.000	0.000
122	A	120	MET	0	0.000	0.016	15.791	0.043	0.043	0.000	0.000	0.000	0.000
123	A	121	PRO	0	0.051	0.033	19.847	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	122	ARG	1	0.896	0.931	16.100	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	123	ILE	0	-0.010	-0.013	18.202	0.006	0.006	0.000	0.000	0.000	0.000
126	A	124	GLY	0	0.064	0.023	21.322	0.039	0.039	0.000	0.000	0.000	0.000
127	A	125	CYS	0	-0.055	-0.011	21.682	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	126	GLY	0	0.010	0.009	24.563	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	127	LEU	0	-0.006	-0.027	28.324	0.013	0.013	0.000	0.000	0.000	0.000
130	A	128	ALA	0	0.037	0.031	27.222	0.003	0.003	0.000	0.000	0.000	0.000
131	A	129	GLY	0	0.024	0.000	28.036	0.017	0.017	0.000	0.000	0.000	0.000
132	A	130	GLY	0	-0.018	-0.004	23.760	0.015	0.015	0.000	0.000	0.000	0.000
133	A	131	LYS	1	0.847	0.927	20.793	-0.312	-0.312	0.000	0.000	0.000	0.000
134	A	132	TRP	0	0.056	0.022	14.683	0.051	0.051	0.000	0.000	0.000	0.000
135	A	133	GLU	-1	-0.857	-0.939	15.883	0.416	0.416	0.000	0.000	0.000	0.000
136	A	134	LEU	0	-0.032	-0.001	15.506	0.117	0.117	0.000	0.000	0.000	0.000
137	A	135	MET	0	0.013	-0.009	15.856	0.127	0.127	0.000	0.000	0.000	0.000
138	A	136	GLU	-1	-0.779	-0.863	11.421	0.626	0.626	0.000	0.000	0.000	0.000
139	A	137	GLN	0	0.008	-0.004	8.732	0.006	0.006	0.000	0.000	0.000	0.000
140	A	138	ILE	0	-0.015	-0.007	11.526	0.250	0.250	0.000	0.000	0.000	0.000
141	A	139	ILE	0	0.004	-0.004	11.646	0.081	0.081	0.000	0.000	0.000	0.000
142	A	140	LYS	1	0.873	0.923	7.369	-1.522	-1.522	0.000	0.000	0.000	0.000
143	A	141	GLU	-1	-0.781	-0.865	8.139	2.156	2.156	0.000	0.000	0.000	0.000
144	A	142	GLU	-1	-0.788	-0.871	10.005	1.076	1.076	0.000	0.000	0.000	0.000
145	A	143	LEU	0	0.004	0.000	10.210	-0.214	-0.214	0.000	0.000	0.000	0.000
146	A	144	ILE	0	0.029	0.033	4.333	0.007	0.075	-0.001	-0.005	-0.061	0.000
147	A	145	THR	0	-0.048	-0.033	4.865	0.641	0.641	0.000	0.000	0.000	0.000
148	A	146	LYS	1	0.761	0.883	5.845	-1.241	-1.241	0.000	0.000	0.000	0.000
149	A	147	GLU	-1	-0.919	-0.958	4.738	1.715	1.749	-0.001	-0.012	-0.021	0.000
150	A	148	ILE	0	-0.053	-0.004	7.304	-0.646	-0.646	0.000	0.000	0.000	0.000
151	A	149	ALA	0	0.046	0.017	9.446	0.020	0.020	0.000	0.000	0.000	0.000
152	A	150	VAL	0	-0.020	-0.018	10.533	0.098	0.098	0.000	0.000	0.000	0.000
153	A	151	THR	0	-0.021	-0.004	12.357	-0.192	-0.192	0.000	0.000	0.000	0.000
154	A	152	VAL	0	-0.032	-0.027	14.841	0.095	0.095	0.000	0.000	0.000	0.000
155	A	153	TYR	0	-0.067	-0.042	17.293	-0.085	-0.085	0.000	0.000	0.000	0.000
156	A	154	ASP	-1	-0.836	-0.908	19.010	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	155	LEU	0	-0.023	-0.018	22.056	-0.015	-0.015	0.000	0.000	0.000	0.000

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