FMO DATABASE

FMODB ID: 9QVL2

Calculation Name: 1FPO-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FPO

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6L9

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	171
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1715383.86619
FMO2-HF: Nuclear repulsion	1644491.077091
FMO2-HF: Total energy	-70892.789099
FMO2-MP2: Total energy	-71099.119294

3D Structure Molmil

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.
-48.867	-42.144	10.311	-5.716	-11.321	-0.035

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 : 1 / q_Mulliken : 0.829 / q_NPA : 0.898

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	0.020	0.015	3.606	11.393	13.597	-0.015	-0.818	-1.371	-0.003
4	A	4	PHE	0	0.022	0.008	2.561	5.720	7.060	0.398	-0.323	-1.415	0.000
5	A	5	THR	0	0.015	0.004	3.531	0.662	1.346	0.014	-0.224	-0.476	-0.001
6	A	6	LEU	0	-0.009	0.013	5.230	5.097	5.187	-0.001	-0.007	-0.083	0.000
11	A	11	ALA	0	0.015	-0.008	2.754	-1.056	-0.713	1.747	-0.551	-1.539	-0.001
12	A	12	ARG	1	0.886	0.939	4.694	22.226	22.393	0.000	-0.049	-0.119	0.000
70	A	70	TYR	0	0.006	0.009	3.022	-12.633	-10.471	0.226	-1.055	-1.333	-0.011
71	A	71	LEU	0	-0.014	-0.005	4.290	-5.660	-5.513	-0.001	-0.008	-0.137	0.000
74	A	74	LEU	0	-0.076	-0.041	2.190	-8.247	-8.661	7.943	-2.681	-4.848	-0.019
7	A	7	PHE	0	0.017	0.011	8.043	3.935	3.935	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.014	0.019	8.470	2.684	2.684	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.058	-0.038	7.286	2.812	2.812	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.009	0.006	5.775	-3.220	-3.220	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.054	0.018	7.732	-1.137	-1.137	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.026	0.016	10.673	0.438	0.438	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.018	-0.008	9.609	-0.959	-0.959	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.793	-0.886	12.863	-14.741	-14.741	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.076	0.013	15.184	-0.777	-0.777	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.011	0.019	16.646	0.167	0.167	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.015	-0.003	15.789	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.048	-0.014	11.336	-0.254	-0.254	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.000	-0.019	14.612	-0.265	-0.265	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.016	-0.004	17.926	0.109	0.109	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.872	0.931	11.850	20.341	20.341	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.001	0.006	15.310	-0.478	-0.478	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.016	-0.002	16.213	0.444	0.444	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.890	-0.934	17.841	-14.938	-14.938	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.020	0.005	12.582	0.302	0.302	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.006	-0.007	17.072	0.230	0.230	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.849	0.917	19.524	14.518	14.518	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.068	-0.028	18.709	1.087	1.087	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.031	-0.025	15.740	-0.119	-0.119	0.000	0.000	0.000	0.000
32	A	32	HIS	0	0.012	0.021	20.861	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.036	0.004	24.166	0.088	0.088	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.846	-0.930	26.264	-10.448	-10.448	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.832	0.928	23.550	13.239	13.239	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.009	0.002	22.247	-0.060	-0.060	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.004	0.022	27.745	0.166	0.166	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.053	-0.027	31.001	0.380	0.380	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.002	0.017	29.275	0.171	0.171	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.048	-0.061	28.245	0.130	0.130	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.045	0.002	28.099	-0.217	-0.217	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.013	-0.004	25.202	-0.394	-0.394	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.817	-0.876	23.621	-12.250	-12.250	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.018	-0.010	23.387	-0.606	-0.606	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.021	-0.002	21.669	-0.405	-0.405	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.031	0.019	19.528	-0.760	-0.760	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.030	0.019	18.674	-1.118	-1.118	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.009	0.001	19.449	-0.718	-0.718	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.005	-0.007	16.325	-0.314	-0.314	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.002	0.011	14.637	-0.782	-0.782	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.036	0.020	14.731	-1.542	-1.542	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.001	0.009	16.018	-0.563	-0.563	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.022	-0.018	9.849	-1.373	-1.373	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.035	-0.019	11.254	-2.209	-2.209	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.027	-0.039	13.191	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.040	0.020	10.691	0.827	0.827	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.017	0.021	9.000	-1.137	-1.137	0.000	0.000	0.000	0.000
58	A	58	TRP	0	0.013	-0.001	9.917	-0.550	-0.550	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.009	-0.013	13.004	0.436	0.436	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.006	0.012	8.366	0.710	0.710	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.010	0.010	6.867	0.886	0.886	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.898	0.951	10.880	19.597	19.597	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.002	0.005	13.988	0.707	0.707	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.002	-0.006	13.860	-1.401	-1.401	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.039	0.019	14.384	-0.712	-0.712	0.000	0.000	0.000	0.000
66	A	66	MET	0	0.007	0.015	12.158	-1.162	-1.162	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.824	0.918	9.474	18.965	18.965	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.015	0.010	9.095	-2.752	-2.752	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.749	-0.865	10.200	-21.629	-21.629	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.007	0.008	6.085	-0.995	-0.995	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.011	-0.002	6.377	-1.221	-1.221	0.000	0.000	0.000	0.000
75	A	75	HIS	1	0.819	0.910	4.860	33.665	33.665	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.035	0.030	7.640	2.796	2.796	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.045	-0.018	10.452	2.378	2.378	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.823	-0.920	11.386	-24.096	-24.096	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.055	-0.046	12.919	1.714	1.714	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.004	0.011	14.544	0.958	0.958	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.079	-0.039	16.120	1.423	1.423	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.901	-0.956	18.140	-13.161	-13.161	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.059	-0.024	21.725	0.160	0.160	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.023	0.004	17.361	1.028	1.028	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.041	0.015	20.855	-0.530	-0.530	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.026	-0.015	22.387	-0.459	-0.459	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.858	0.900	18.816	14.910	14.910	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.816	-0.894	24.588	-10.816	-10.816	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.052	0.004	26.341	0.023	0.023	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.016	0.012	29.672	0.294	0.294	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.011	-0.009	26.364	0.067	0.067	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.024	-0.022	27.714	0.083	0.083	0.000	0.000	0.000	0.000
93	A	93	MET	0	0.013	0.021	30.504	0.171	0.171	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.778	-0.869	29.894	-10.177	-10.177	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.056	-0.054	28.921	0.045	0.045	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.032	-0.003	32.305	0.036	0.036	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.870	-0.937	35.639	-8.097	-8.097	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.041	-0.026	32.430	0.122	0.122	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.867	0.939	30.550	9.770	9.770	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.885	-0.935	36.977	-7.695	-7.695	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.812	-0.894	38.921	-7.855	-7.855	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.059	-0.039	35.915	0.125	0.125	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.862	-0.936	39.708	-7.875	-7.875	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.944	-0.976	42.136	-6.788	-6.788	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.109	-0.052	41.745	0.177	0.177	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.919	-0.968	41.700	-7.537	-7.537	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.071	-0.032	44.265	0.229	0.229	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.062	-0.039	47.268	0.163	0.163	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.787	0.884	46.912	6.610	6.610	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.846	-0.915	46.214	-6.729	-6.729	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.842	-0.945	44.353	-6.972	-6.972	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.024	0.002	43.476	-0.186	-0.186	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.852	0.917	43.188	6.830	6.830	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.046	0.038	38.730	-0.221	-0.221	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.823	-0.895	39.015	-7.893	-7.893	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.037	-0.025	38.354	-0.318	-0.318	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.009	0.013	34.881	-0.260	-0.260	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.034	0.012	33.638	-0.384	-0.384	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.806	0.883	33.351	7.673	7.673	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.788	0.875	33.111	7.860	7.860	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.034	0.022	30.152	-0.312	-0.312	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.865	0.933	28.967	9.342	9.342	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.982	1.003	28.079	9.736	9.736	0.000	0.000	0.000	0.000
124	A	124	MET	0	0.009	0.010	28.230	-0.257	-0.257	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.018	0.002	21.321	-0.528	-0.528	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.895	-0.962	23.699	-12.068	-12.068	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.072	-0.051	23.498	-0.309	-0.309	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.862	0.911	22.762	10.952	10.952	0.000	0.000	0.000	0.000
129	A	129	HIS	0	0.033	0.025	18.045	-1.559	-1.559	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.076	-0.045	18.746	-0.538	-0.538	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.023	0.020	19.117	-0.481	-0.481	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.013	-0.002	14.356	-0.604	-0.604	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.045	-0.025	14.574	-1.138	-1.138	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.837	-0.917	14.680	-13.382	-13.382	0.000	0.000	0.000	0.000
135	A	135	GLN	0	0.005	0.019	15.763	-0.601	-0.601	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.056	-0.031	9.797	-1.000	-1.000	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.974	-0.977	10.904	-18.154	-18.154	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.033	-0.018	13.015	0.164	0.164	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.938	-0.971	9.285	-21.487	-21.487	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.062	-0.021	11.743	0.195	0.195	0.000	0.000	0.000	0.000
141	A	141	TRP	0	0.032	-0.008	7.809	-0.757	-0.757	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.797	-0.893	12.367	-16.967	-16.967	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.020	-0.003	15.774	0.491	0.491	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.035	0.025	13.189	0.375	0.375	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.002	-0.007	13.860	0.043	0.043	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.793	-0.893	15.362	-13.148	-13.148	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.050	-0.059	18.242	0.745	0.745	0.000	0.000	0.000	0.000
148	A	148	CYS	0	0.010	-0.001	15.622	0.124	0.124	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.858	0.934	16.877	17.288	17.288	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.790	0.897	20.378	13.359	13.359	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.014	0.005	18.715	0.453	0.453	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.812	0.870	15.793	18.060	18.060	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.009	-0.001	21.973	0.339	0.339	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.045	0.020	25.324	0.370	0.370	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.929	-0.960	23.599	-12.615	-12.615	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.949	0.982	23.780	13.106	13.106	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.003	0.017	27.730	0.329	0.329	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.830	0.904	26.049	11.589	11.589	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.032	-0.028	28.259	0.324	0.324	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.049	-0.032	30.631	0.318	0.318	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.066	0.035	33.298	0.280	0.280	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.768	-0.879	31.122	-9.986	-9.986	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.039	-0.028	32.037	-0.071	-0.071	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.010	0.007	36.111	0.181	0.181	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.914	-0.971	37.548	-8.148	-8.148	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-1.020	-1.011	36.717	-8.609	-8.609	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.858	0.929	38.898	8.240	8.240	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.001	0.009	43.047	0.181	0.181	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.031	0.030	44.752	0.109	0.109	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.935	-0.942	47.017	-6.657	-6.657	0.000	0.000	0.000	0.000
171	A	171	PHE	-1	-0.974	-0.977	48.993	-6.059	-6.059	0.000	0.000	0.000	0.000

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