FMO DATABASE

FMODB ID: XR168

Calculation Name: 2FG1-A-Xray13

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: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	158
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1581756.512054
FMO2-HF: Nuclear repulsion	1519577.105906
FMO2-HF: Total energy	-62179.406148
FMO2-MP2: Total energy	-62358.950206

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:-2:ACE)

Summations of interaction energy for fragment #1(A:-2: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.
1.076	2.798	-0.014	-0.721	-0.987	-0.002

Interaction energy analysis for fragmet #1(A:-2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.001

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	0	ALA	0	0.037	0.035	3.706	0.171	1.562	-0.012	-0.676	-0.703	-0.002
4	A	1	MET	0	-0.040	-0.008	5.681	0.356	0.356	0.000	0.000	0.000	0.000
5	A	2	GLU	-1	-0.904	-0.957	7.683	-0.879	-0.879	0.000	0.000	0.000	0.000
6	A	3	ILE	0	-0.069	-0.034	10.534	0.103	0.103	0.000	0.000	0.000	0.000
7	A	4	LEU	0	0.016	0.027	13.685	0.004	0.004	0.000	0.000	0.000	0.000
8	A	5	TYR	0	-0.017	-0.045	16.484	0.037	0.037	0.000	0.000	0.000	0.000
9	A	6	ILE	0	-0.023	-0.012	19.964	0.006	0.006	0.000	0.000	0.000	0.000
10	A	7	LYS	1	0.967	0.986	23.015	0.098	0.098	0.000	0.000	0.000	0.000
11	A	8	GLY	0	-0.011	-0.011	26.452	0.002	0.002	0.000	0.000	0.000	0.000
12	A	9	ASP	-1	-0.776	-0.863	27.926	-0.062	-0.062	0.000	0.000	0.000	0.000
13	A	10	ALA	0	0.023	0.008	24.361	0.002	0.002	0.000	0.000	0.000	0.000
14	A	11	THR	0	-0.081	-0.054	25.786	0.005	0.005	0.000	0.000	0.000	0.000
15	A	12	ALA	0	-0.069	-0.047	27.896	0.009	0.009	0.000	0.000	0.000	0.000
16	A	13	PRO	0	0.028	0.029	22.994	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	14	ILE	0	0.043	0.014	19.770	0.011	0.011	0.000	0.000	0.000	0.000
18	A	15	GLY	0	-0.004	0.003	20.840	0.000	0.000	0.000	0.000	0.000	0.000
19	A	16	SER	0	-0.027	-0.020	20.596	0.006	0.006	0.000	0.000	0.000	0.000
20	A	17	GLY	0	0.014	0.000	20.163	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	18	VAL	0	0.004	-0.001	20.196	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	19	LYS	1	0.846	0.943	19.531	0.038	0.038	0.000	0.000	0.000	0.000
23	A	20	VAL	0	0.035	0.010	19.626	0.009	0.009	0.000	0.000	0.000	0.000
24	A	21	ILE	0	0.006	0.005	20.638	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	22	THR	0	-0.002	-0.003	19.449	0.004	0.004	0.000	0.000	0.000	0.000
26	A	23	HIS	0	-0.053	-0.051	22.653	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	24	ILE	0	0.019	0.014	23.763	0.004	0.004	0.000	0.000	0.000	0.000
28	A	25	CYS	0	-0.039	-0.002	26.825	0.002	0.002	0.000	0.000	0.000	0.000
29	A	26	ASN	0	-0.002	-0.024	29.930	0.001	0.001	0.000	0.000	0.000	0.000
30	A	27	ASP	-1	-0.704	-0.828	32.633	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	28	ILE	0	-0.013	-0.013	34.115	0.002	0.002	0.000	0.000	0.000	0.000
32	A	29	GLY	0	0.056	0.037	36.237	0.002	0.002	0.000	0.000	0.000	0.000
33	A	30	GLY	0	-0.074	-0.027	37.101	0.001	0.001	0.000	0.000	0.000	0.000
34	A	31	TRP	0	0.010	-0.012	31.613	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	32	GLY	0	0.040	0.004	36.986	0.002	0.002	0.000	0.000	0.000	0.000
36	A	33	LYS	1	0.941	0.971	36.320	0.041	0.041	0.000	0.000	0.000	0.000
37	A	34	GLY	0	0.040	0.031	33.438	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	35	PHE	0	0.095	0.032	27.177	0.002	0.002	0.000	0.000	0.000	0.000
39	A	36	VAL	0	0.053	0.020	31.319	0.002	0.002	0.000	0.000	0.000	0.000
40	A	37	LEU	0	-0.038	-0.012	33.097	0.004	0.004	0.000	0.000	0.000	0.000
41	A	38	ALA	0	-0.019	-0.003	31.778	0.003	0.003	0.000	0.000	0.000	0.000
42	A	39	LEU	0	0.018	0.008	28.572	0.003	0.003	0.000	0.000	0.000	0.000
43	A	40	SER	0	-0.059	-0.051	32.555	0.003	0.003	0.000	0.000	0.000	0.000
44	A	41	LYS	1	0.914	0.968	36.017	0.042	0.042	0.000	0.000	0.000	0.000
45	A	42	LYS	1	0.889	0.964	30.412	0.039	0.039	0.000	0.000	0.000	0.000
46	A	43	TRP	0	0.004	-0.011	28.887	0.001	0.001	0.000	0.000	0.000	0.000
47	A	44	LYS	1	0.922	0.948	35.233	0.021	0.021	0.000	0.000	0.000	0.000
48	A	45	MET	0	0.048	0.029	33.390	0.000	0.000	0.000	0.000	0.000	0.000
49	A	46	PRO	0	0.010	0.005	30.763	0.001	0.001	0.000	0.000	0.000	0.000
50	A	47	GLU	-1	-0.765	-0.856	32.607	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	48	GLU	-1	-0.857	-0.918	35.522	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	49	ALA	0	0.010	0.010	33.167	0.001	0.001	0.000	0.000	0.000	0.000
53	A	50	TYR	0	-0.003	-0.004	32.172	0.001	0.001	0.000	0.000	0.000	0.000
54	A	51	ARG	1	0.820	0.892	34.419	0.024	0.024	0.000	0.000	0.000	0.000
55	A	52	GLN	0	-0.077	-0.052	37.759	0.002	0.002	0.000	0.000	0.000	0.000
56	A	53	TRP	0	-0.033	-0.002	28.790	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	54	TYR	0	-0.003	0.001	36.031	0.001	0.001	0.000	0.000	0.000	0.000
58	A	55	LYS	1	0.914	0.937	37.704	0.013	0.013	0.000	0.000	0.000	0.000
59	A	56	SER	0	-0.034	0.001	37.270	0.001	0.001	0.000	0.000	0.000	0.000
60	A	57	GLN	0	-0.073	-0.043	37.531	0.001	0.001	0.000	0.000	0.000	0.000
61	A	58	GLU	-1	-0.925	-0.951	35.641	0.002	0.002	0.000	0.000	0.000	0.000
62	A	59	GLU	-1	-0.924	-0.968	29.976	0.004	0.004	0.000	0.000	0.000	0.000
63	A	60	PHE	0	-0.058	-0.008	31.491	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	61	THR	0	0.020	-0.003	29.897	0.000	0.000	0.000	0.000	0.000	0.000
65	A	62	LEU	0	-0.030	-0.041	28.667	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	63	GLY	0	-0.025	-0.027	24.875	0.002	0.002	0.000	0.000	0.000	0.000
67	A	64	ALA	0	0.028	0.041	24.614	0.002	0.002	0.000	0.000	0.000	0.000
68	A	65	VAL	0	-0.024	-0.028	22.498	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	66	GLN	0	0.063	0.051	25.882	0.003	0.003	0.000	0.000	0.000	0.000
70	A	67	PHE	0	-0.032	-0.024	21.312	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	68	VAL	0	-0.007	0.002	26.637	0.005	0.005	0.000	0.000	0.000	0.000
72	A	69	ASN	0	-0.063	-0.038	27.876	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	70	VAL	0	-0.010	-0.013	28.581	0.000	0.000	0.000	0.000	0.000	0.000
74	A	71	GLU	-1	-0.833	-0.910	29.577	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	72	ASN	0	0.025	-0.002	29.094	0.005	0.005	0.000	0.000	0.000	0.000
76	A	73	LYS	1	0.884	0.947	24.302	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	74	LEU	0	0.025	0.028	24.432	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	75	TYR	0	0.022	0.002	23.697	0.007	0.007	0.000	0.000	0.000	0.000
79	A	76	VAL	0	-0.013	0.002	24.786	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	77	ALA	0	0.012	0.006	22.923	0.006	0.006	0.000	0.000	0.000	0.000
81	A	78	ASN	0	-0.025	-0.023	24.888	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	79	MET	0	0.012	0.013	21.385	0.003	0.003	0.000	0.000	0.000	0.000
83	A	80	ILE	0	0.012	0.027	25.759	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	81	GLY	0	0.063	0.018	26.151	0.000	0.000	0.000	0.000	0.000	0.000
85	A	82	GLN	0	-0.110	-0.060	27.031	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	83	HIS	0	-0.059	-0.046	30.143	0.005	0.005	0.000	0.000	0.000	0.000
87	A	84	GLY	0	0.031	0.013	33.351	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	85	ILE	0	-0.035	-0.031	34.868	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	86	TYR	0	-0.023	-0.023	36.565	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	87	LYS	1	0.984	0.996	36.825	0.043	0.043	0.000	0.000	0.000	0.000
91	A	88	ASP	-1	-0.737	-0.851	37.297	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	89	SER	0	0.007	-0.020	39.263	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	90	LYS	1	0.850	0.928	35.467	0.045	0.045	0.000	0.000	0.000	0.000
94	A	91	GLY	0	-0.065	-0.021	38.888	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	92	LEU	0	-0.025	-0.015	31.785	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	93	PRO	0	0.012	-0.002	31.842	0.003	0.003	0.000	0.000	0.000	0.000
97	A	94	PRO	0	0.019	0.021	32.418	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	95	ILE	0	-0.039	0.000	25.538	0.001	0.001	0.000	0.000	0.000	0.000
99	A	96	ARG	1	0.906	0.959	27.465	0.056	0.056	0.000	0.000	0.000	0.000
100	A	97	TYR	0	0.075	0.027	22.343	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	98	ASP	-1	-0.860	-0.927	22.155	-0.069	-0.069	0.000	0.000	0.000	0.000
102	A	99	ALA	0	0.036	0.027	22.749	0.003	0.003	0.000	0.000	0.000	0.000
103	A	100	VAL	0	0.028	0.003	20.500	0.003	0.003	0.000	0.000	0.000	0.000
104	A	101	ARG	1	0.803	0.886	14.514	0.170	0.170	0.000	0.000	0.000	0.000
105	A	102	GLN	0	-0.018	-0.003	18.773	0.000	0.000	0.000	0.000	0.000	0.000
106	A	103	CYS	0	-0.016	0.010	20.746	0.009	0.009	0.000	0.000	0.000	0.000
107	A	104	LEU	0	0.017	-0.012	16.395	0.006	0.006	0.000	0.000	0.000	0.000
108	A	105	LYS	1	0.869	0.939	16.134	0.058	0.058	0.000	0.000	0.000	0.000
109	A	106	GLU	-1	-0.861	-0.924	17.179	0.015	0.015	0.000	0.000	0.000	0.000
110	A	107	VAL	0	-0.042	-0.033	16.973	0.011	0.011	0.000	0.000	0.000	0.000
111	A	108	ALA	0	0.011	0.007	13.166	0.008	0.008	0.000	0.000	0.000	0.000
112	A	109	LEU	0	0.013	0.011	14.891	0.028	0.028	0.000	0.000	0.000	0.000
113	A	110	PHE	0	0.012	0.015	16.865	0.016	0.016	0.000	0.000	0.000	0.000
114	A	111	THR	0	-0.011	-0.017	14.316	0.005	0.005	0.000	0.000	0.000	0.000
115	A	112	ILE	0	0.027	0.020	11.606	0.009	0.009	0.000	0.000	0.000	0.000
116	A	113	ALA	0	-0.039	-0.012	14.800	0.014	0.014	0.000	0.000	0.000	0.000
117	A	114	HIS	1	0.804	0.898	18.310	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	115	LYS	1	0.935	0.972	15.679	-0.151	-0.151	0.000	0.000	0.000	0.000
119	A	116	ALA	0	-0.042	-0.011	16.591	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	117	SER	0	0.034	0.025	15.142	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	118	VAL	0	0.031	0.001	15.771	0.015	0.015	0.000	0.000	0.000	0.000
122	A	119	HIS	0	0.005	0.033	17.467	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	120	MET	0	-0.011	0.005	17.565	0.009	0.009	0.000	0.000	0.000	0.000
124	A	121	PRO	0	0.063	0.040	21.910	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	122	ARG	1	0.930	0.958	22.324	0.150	0.150	0.000	0.000	0.000	0.000
126	A	123	ILE	0	-0.022	-0.015	20.357	0.011	0.011	0.000	0.000	0.000	0.000
127	A	124	GLY	0	0.067	0.021	23.953	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	125	CYS	0	-0.046	-0.002	25.189	0.002	0.002	0.000	0.000	0.000	0.000
129	A	126	GLY	0	0.018	0.013	27.986	0.005	0.005	0.000	0.000	0.000	0.000
130	A	127	LEU	0	-0.009	-0.031	31.773	0.000	0.000	0.000	0.000	0.000	0.000
131	A	128	ALA	0	0.018	0.026	29.502	0.003	0.003	0.000	0.000	0.000	0.000
132	A	129	GLY	0	0.007	-0.004	30.953	0.001	0.001	0.000	0.000	0.000	0.000
133	A	130	GLY	0	-0.022	0.001	26.486	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	131	LYS	1	0.901	0.929	25.077	0.104	0.104	0.000	0.000	0.000	0.000
135	A	132	TRP	0	0.077	0.024	18.844	0.009	0.009	0.000	0.000	0.000	0.000
136	A	133	GLU	-1	-0.855	-0.928	20.486	-0.175	-0.175	0.000	0.000	0.000	0.000
137	A	134	LEU	0	-0.048	-0.013	19.319	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	135	MET	0	-0.003	-0.014	18.795	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	136	GLU	-1	-0.855	-0.901	15.598	-0.344	-0.344	0.000	0.000	0.000	0.000
140	A	137	GLN	0	-0.023	-0.020	12.094	-0.058	-0.058	0.000	0.000	0.000	0.000
141	A	138	ILE	0	-0.021	-0.016	13.831	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	139	ILE	0	0.012	0.003	13.963	0.004	0.004	0.000	0.000	0.000	0.000
143	A	140	LYS	1	0.956	0.976	10.596	0.527	0.527	0.000	0.000	0.000	0.000
144	A	141	GLU	-1	-0.796	-0.874	9.622	-0.367	-0.367	0.000	0.000	0.000	0.000
145	A	142	GLU	-1	-0.815	-0.907	10.190	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	143	LEU	0	-0.010	-0.001	11.216	0.075	0.075	0.000	0.000	0.000	0.000
147	A	144	ILE	0	0.028	0.030	7.394	0.063	0.063	0.000	0.000	0.000	0.000
148	A	145	THR	0	-0.049	-0.031	5.105	-0.039	-0.039	0.000	0.000	0.000	0.000
149	A	146	LYS	1	0.808	0.916	4.615	0.272	0.402	-0.001	-0.007	-0.122	0.000
150	A	147	GLU	-1	-0.961	-0.977	4.285	1.013	1.214	-0.001	-0.038	-0.162	0.000
151	A	148	ILE	0	-0.056	-0.004	7.115	0.074	0.074	0.000	0.000	0.000	0.000
152	A	149	ALA	0	0.031	-0.001	10.690	-0.081	-0.081	0.000	0.000	0.000	0.000
153	A	150	VAL	0	-0.002	-0.009	12.441	0.040	0.040	0.000	0.000	0.000	0.000
154	A	151	THR	0	-0.017	0.000	14.738	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	152	VAL	0	-0.030	-0.022	17.941	0.019	0.019	0.000	0.000	0.000	0.000
156	A	153	TYR	0	-0.087	-0.062	20.341	0.001	0.001	0.000	0.000	0.000	0.000
157	A	154	ASP	-1	-0.876	-0.939	23.925	-0.141	-0.141	0.000	0.000	0.000	0.000
158	A	155	LEU	-1	-0.956	-0.982	26.295	-0.075	-0.075	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:ACE)