FMO DATABASE

FMODB ID: G57M1

Calculation Name: 1FPO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FPO

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6L9

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	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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1714607.259933
FMO2-HF: Nuclear repulsion	1643714.179868
FMO2-HF: Total energy	-70893.080064
FMO2-MP2: Total energy	-71099.50711

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:MET)

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

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.
-7.791	-2.432	12.687	-5.281	-12.767	-0.02

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / 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	3	TYR	0	-0.054	-0.025	3.349	-1.151	0.786	-0.001	-0.778	-1.160	0.001
4	A	4	PHE	0	0.012	-0.003	2.492	-0.340	1.190	0.621	-0.512	-1.639	0.001
5	A	5	THR	0	0.049	0.022	3.748	0.045	0.552	0.004	-0.152	-0.359	0.000
6	A	6	LEU	0	-0.020	0.015	5.382	0.507	0.593	-0.001	-0.005	-0.080	0.000
7	A	7	PHE	0	-0.017	-0.014	8.110	0.286	0.286	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.002	0.003	8.464	0.145	0.145	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.078	-0.045	7.445	0.182	0.182	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.007	0.007	5.850	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.038	0.008	2.525	-1.512	-0.979	1.461	-0.501	-1.493	0.000
12	A	12	ARG	1	0.879	0.930	4.526	-0.422	-0.264	0.000	-0.043	-0.115	0.000
13	A	13	TYR	0	0.022	-0.002	7.679	-0.166	-0.166	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.047	0.029	10.443	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.008	-0.010	9.661	0.043	0.043	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.764	-0.879	13.054	-0.140	-0.140	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.048	0.010	15.489	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.038	-0.012	16.689	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.023	0.004	16.211	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.060	-0.023	11.510	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.000	-0.010	15.237	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.000	0.001	18.213	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.898	0.950	12.053	0.123	0.123	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.011	0.014	15.089	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.013	0.000	16.241	0.030	0.030	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.884	-0.930	18.179	-0.051	-0.051	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.020	-0.001	13.116	0.020	0.020	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.003	0.000	17.538	0.019	0.019	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.840	0.915	19.214	0.097	0.097	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.065	-0.033	19.175	0.031	0.031	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.029	-0.026	15.941	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.004	0.021	21.041	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.055	0.005	24.155	0.010	0.010	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.859	-0.933	26.298	-0.044	-0.044	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.805	0.921	23.678	0.033	0.033	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.013	-0.014	22.586	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.019	0.026	27.884	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.055	-0.030	30.970	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.000	0.018	29.398	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.050	-0.065	28.714	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.060	0.011	28.660	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.004	-0.006	25.451	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.825	-0.873	23.955	0.010	0.010	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.012	-0.008	23.674	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.031	-0.004	21.923	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.038	0.018	19.810	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.033	0.025	18.793	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.018	0.008	19.452	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.002	-0.011	16.510	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.012	0.007	14.712	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.020	0.016	14.742	-0.060	-0.060	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.006	-0.003	15.746	-0.046	-0.046	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.022	-0.014	9.760	-0.056	-0.056	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.007	0.002	11.036	-0.137	-0.137	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.034	-0.042	12.753	-0.073	-0.073	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.033	0.024	10.088	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.019	0.023	8.449	-0.122	-0.122	0.000	0.000	0.000	0.000
58	A	58	TRP	0	0.010	-0.002	9.435	-0.094	-0.094	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.006	-0.002	12.484	0.008	0.008	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.016	-0.014	8.066	0.012	0.012	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.014	0.007	6.224	0.031	0.031	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.891	0.965	10.274	0.493	0.493	0.000	0.000	0.000	0.000
63	A	63	HIS	0	-0.007	-0.007	13.779	0.048	0.048	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.029	0.014	13.476	-0.075	-0.075	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.050	0.015	13.886	-0.044	-0.044	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.002	0.017	11.994	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.856	0.933	9.359	0.343	0.343	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.021	-0.012	8.826	-0.177	-0.177	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.758	-0.866	10.089	-0.661	-0.661	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.016	0.012	2.355	-3.509	-2.127	2.035	-1.292	-2.124	-0.016
71	A	71	LEU	0	0.004	0.008	4.188	-0.563	-0.409	-0.001	-0.010	-0.143	0.000
72	A	72	LEU	0	0.005	0.000	5.732	-0.214	-0.214	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.020	-0.007	6.363	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.082	-0.034	2.000	-1.192	-2.299	8.570	-1.984	-5.480	-0.006
75	A	75	HIS	1	0.813	0.902	4.804	1.217	1.396	-0.001	-0.004	-0.174	0.000
76	A	76	GLY	0	0.031	0.026	7.223	0.241	0.241	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.049	-0.015	9.895	0.169	0.169	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.767	-0.901	10.449	-0.709	-0.709	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.105	-0.056	12.683	0.098	0.098	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.002	0.016	13.696	0.044	0.044	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.069	-0.036	15.508	0.068	0.068	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.897	-0.959	17.803	-0.220	-0.220	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.070	-0.033	21.314	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.030	-0.001	16.838	0.029	0.029	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.032	0.007	20.733	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.050	-0.032	22.475	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.814	0.881	18.178	0.268	0.268	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.831	-0.900	24.275	-0.147	-0.147	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.036	-0.004	26.006	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.026	0.021	29.486	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.004	0.002	26.075	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.014	-0.012	27.253	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	MET	0	0.015	0.011	30.234	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.780	-0.869	29.848	-0.140	-0.140	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.069	-0.059	28.772	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.024	-0.007	32.110	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.883	-0.937	35.296	-0.087	-0.087	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.041	-0.022	32.255	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.881	0.935	30.256	0.141	0.141	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.895	-0.934	36.422	-0.084	-0.084	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.797	-0.884	38.802	-0.085	-0.085	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.066	-0.039	35.550	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.870	-0.940	39.370	-0.092	-0.092	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.922	-0.949	41.680	-0.066	-0.066	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.103	-0.060	41.281	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.912	-0.967	41.214	-0.084	-0.084	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.074	-0.030	43.921	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.058	-0.032	46.931	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.792	0.898	46.519	0.065	0.065	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.853	-0.923	45.965	-0.063	-0.063	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.849	-0.952	44.028	-0.068	-0.068	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.024	-0.002	43.080	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.847	0.915	42.921	0.067	0.067	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.033	0.031	38.298	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.772	-0.867	38.567	-0.084	-0.084	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.017	-0.016	37.987	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.013	-0.008	34.577	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.037	0.011	33.325	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.765	0.866	33.002	0.074	0.074	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.796	0.884	32.939	0.085	0.085	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.027	0.020	29.658	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.878	0.931	28.692	0.118	0.118	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.971	1.004	28.034	0.108	0.108	0.000	0.000	0.000	0.000
124	A	124	MET	0	0.002	0.005	27.936	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.024	-0.001	21.054	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.888	-0.953	23.499	-0.178	-0.178	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.089	-0.059	23.342	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.875	0.926	22.423	0.163	0.163	0.000	0.000	0.000	0.000
129	A	129	HIS	0	0.035	0.037	17.702	-0.053	-0.053	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.077	-0.045	18.537	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.018	0.016	19.075	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.011	0.001	14.629	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.036	-0.024	14.451	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.834	-0.907	14.516	-0.126	-0.126	0.000	0.000	0.000	0.000
135	A	135	GLN	0	0.029	0.036	15.431	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.068	-0.040	9.664	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.979	-0.976	10.775	-0.047	-0.047	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.078	-0.055	12.753	0.057	0.057	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.911	-0.956	8.561	-0.105	-0.105	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.044	-0.005	11.497	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	141	TRP	0	0.006	-0.027	7.483	-0.130	-0.130	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.787	-0.877	12.151	-0.328	-0.328	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.023	-0.012	15.444	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.026	0.017	12.859	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.026	0.001	13.577	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.790	-0.894	15.029	-0.228	-0.228	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.047	-0.048	17.835	0.026	0.026	0.000	0.000	0.000	0.000
148	A	148	CYS	0	0.023	0.007	15.245	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.919	0.972	16.807	0.393	0.393	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.773	0.888	19.881	0.235	0.235	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.005	0.002	18.378	0.016	0.016	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.799	0.871	15.617	0.456	0.456	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.011	-0.006	21.660	0.014	0.014	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.047	0.017	24.947	0.013	0.013	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.916	-0.938	23.105	-0.229	-0.229	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.948	0.973	23.562	0.245	0.245	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.005	0.021	27.214	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.832	0.889	25.813	0.192	0.192	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.032	-0.027	27.608	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.044	-0.027	30.021	0.009	0.009	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.053	0.017	32.833	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.763	-0.868	30.634	-0.139	-0.139	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.046	-0.019	31.637	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.035	-0.003	35.591	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.902	-0.967	37.216	-0.092	-0.092	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-1.017	-0.995	36.283	-0.104	-0.104	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.852	0.926	38.355	0.099	0.099	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.017	-0.003	42.524	0.005	0.005	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.033	0.035	44.240	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.884	-0.909	46.580	-0.065	-0.065	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.082	-0.044	48.435	0.004	0.004	0.000	0.000	0.000	0.000

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