FMO DATABASE

FMODB ID: JK9Q9

Calculation Name: 1F3V-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1F3V

Chain ID: A

ChEMBL ID:

UniProt ID: Q15628

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	158
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1535264.49693
FMO2-HF: Nuclear repulsion	1473420.678034
FMO2-HF: Total energy	-61843.818896
FMO2-MP2: Total energy	-62023.18683

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:8:HIS)

Summations of interaction energy for fragment #1(A:8:HIS)

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.
-32.54	-30.14	0.067	-0.825	-1.641	0.002

Interaction energy analysis for fragmet #1(A:8:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.916

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	10	GLU	-1	-0.876	-0.915	3.876	-29.277	-27.285	0.070	-0.752	-1.310	0.002
4	A	11	TRP	0	-0.066	-0.036	4.238	-7.109	-6.857	-0.001	-0.063	-0.188	0.000
5	A	12	VAL	0	0.024	-0.001	5.263	7.894	7.972	-0.001	-0.003	-0.073	0.000
133	A	140	LEU	0	-0.065	-0.023	4.189	-1.945	-1.867	-0.001	-0.007	-0.070	0.000
6	A	13	GLY	0	0.035	0.024	6.875	-3.461	-3.461	0.000	0.000	0.000	0.000
7	A	14	SER	0	-0.056	-0.049	9.641	2.332	2.332	0.000	0.000	0.000	0.000
8	A	15	ALA	0	0.001	-0.010	13.337	-0.176	-0.176	0.000	0.000	0.000	0.000
9	A	16	TYR	0	0.001	0.008	16.665	0.427	0.427	0.000	0.000	0.000	0.000
10	A	17	LEU	0	-0.007	0.000	20.417	0.071	0.071	0.000	0.000	0.000	0.000
11	A	18	PHE	0	0.004	0.001	22.900	0.127	0.127	0.000	0.000	0.000	0.000
12	A	19	VAL	0	0.000	-0.014	26.453	0.079	0.079	0.000	0.000	0.000	0.000
13	A	20	GLU	-1	-0.803	-0.905	29.480	-9.083	-9.083	0.000	0.000	0.000	0.000
14	A	21	SER	0	0.033	0.001	33.107	0.001	0.001	0.000	0.000	0.000	0.000
15	A	22	SER	0	-0.015	-0.025	36.468	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	23	LEU	0	-0.027	-0.009	39.073	0.217	0.217	0.000	0.000	0.000	0.000
17	A	24	ASP	-1	-0.845	-0.914	41.642	-7.513	-7.513	0.000	0.000	0.000	0.000
18	A	25	LYS	1	0.886	0.927	42.799	7.575	7.575	0.000	0.000	0.000	0.000
19	A	26	VAL	0	-0.127	-0.034	38.362	-0.050	-0.050	0.000	0.000	0.000	0.000
20	A	27	VAL	0	0.057	0.026	38.281	-0.275	-0.275	0.000	0.000	0.000	0.000
21	A	28	LEU	0	0.026	0.002	32.780	0.013	0.013	0.000	0.000	0.000	0.000
22	A	29	SER	0	0.039	0.017	34.206	-0.137	-0.137	0.000	0.000	0.000	0.000
23	A	30	ASP	-1	-0.897	-0.941	35.363	-8.126	-8.126	0.000	0.000	0.000	0.000
24	A	31	ALA	0	-0.037	-0.017	36.809	0.092	0.092	0.000	0.000	0.000	0.000
25	A	32	TYR	0	-0.030	-0.056	29.700	0.021	0.021	0.000	0.000	0.000	0.000
26	A	33	ALA	0	-0.008	-0.015	35.219	-0.062	-0.062	0.000	0.000	0.000	0.000
27	A	34	HIS	0	0.006	0.015	37.501	0.023	0.023	0.000	0.000	0.000	0.000
28	A	35	PRO	0	0.026	0.001	39.169	-0.136	-0.136	0.000	0.000	0.000	0.000
29	A	36	GLN	0	-0.030	-0.003	39.634	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	37	GLN	0	-0.017	-0.012	38.615	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	38	LYS	1	0.892	0.954	32.626	9.429	9.429	0.000	0.000	0.000	0.000
32	A	39	VAL	0	0.038	0.016	33.808	-0.315	-0.315	0.000	0.000	0.000	0.000
33	A	40	ALA	0	-0.015	0.002	34.019	-0.221	-0.221	0.000	0.000	0.000	0.000
34	A	41	VAL	0	0.017	0.001	31.805	-0.188	-0.188	0.000	0.000	0.000	0.000
35	A	42	TYR	0	-0.002	-0.024	26.385	-0.493	-0.493	0.000	0.000	0.000	0.000
36	A	43	ARG	1	0.927	0.962	29.472	8.601	8.601	0.000	0.000	0.000	0.000
37	A	44	ALA	0	-0.003	-0.003	30.882	-0.174	-0.174	0.000	0.000	0.000	0.000
38	A	45	LEU	0	0.007	0.007	27.084	-0.193	-0.193	0.000	0.000	0.000	0.000
39	A	46	GLN	0	-0.012	-0.026	25.887	-0.098	-0.098	0.000	0.000	0.000	0.000
40	A	47	ALA	0	-0.022	-0.007	26.424	-0.314	-0.314	0.000	0.000	0.000	0.000
41	A	48	ALA	0	0.024	0.010	28.219	-0.110	-0.110	0.000	0.000	0.000	0.000
42	A	49	LEU	0	-0.004	-0.008	21.807	-0.315	-0.315	0.000	0.000	0.000	0.000
43	A	50	ALA	0	-0.007	-0.001	23.426	-0.498	-0.498	0.000	0.000	0.000	0.000
44	A	51	GLU	-1	-0.898	-0.917	25.078	-10.173	-10.173	0.000	0.000	0.000	0.000
45	A	52	SER	0	-0.031	-0.027	25.656	0.215	0.215	0.000	0.000	0.000	0.000
46	A	53	GLY	0	0.020	0.018	21.852	-0.279	-0.279	0.000	0.000	0.000	0.000
47	A	54	GLY	0	-0.016	-0.037	19.693	-0.916	-0.916	0.000	0.000	0.000	0.000
48	A	55	SER	0	0.055	0.042	19.777	0.280	0.280	0.000	0.000	0.000	0.000
49	A	56	PRO	0	0.057	0.023	19.468	-0.739	-0.739	0.000	0.000	0.000	0.000
50	A	57	ASP	-1	-0.911	-0.955	17.837	-16.136	-16.136	0.000	0.000	0.000	0.000
51	A	58	VAL	0	-0.058	-0.037	14.691	-1.445	-1.445	0.000	0.000	0.000	0.000
52	A	59	LEU	0	-0.053	-0.011	15.059	-1.219	-1.219	0.000	0.000	0.000	0.000
53	A	60	GLN	0	0.042	0.036	15.601	0.002	0.002	0.000	0.000	0.000	0.000
54	A	61	MET	0	0.001	0.011	18.359	-0.297	-0.297	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.023	-0.004	15.537	0.218	0.218	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.877	0.915	20.099	12.547	12.547	0.000	0.000	0.000	0.000
57	A	64	ILE	0	-0.006	0.011	23.316	-0.265	-0.265	0.000	0.000	0.000	0.000
58	A	65	HIS	0	-0.016	-0.002	22.736	0.572	0.572	0.000	0.000	0.000	0.000
59	A	66	ARG	1	0.880	0.923	27.968	8.979	8.979	0.000	0.000	0.000	0.000
60	A	67	SER	0	-0.054	-0.045	29.598	-0.186	-0.186	0.000	0.000	0.000	0.000
61	A	68	ASP	-1	-0.894	-0.922	31.629	-9.288	-9.288	0.000	0.000	0.000	0.000
62	A	69	PRO	0	0.025	0.022	34.329	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	70	GLN	0	-0.045	-0.035	30.031	-0.314	-0.314	0.000	0.000	0.000	0.000
64	A	71	LEU	0	-0.041	-0.015	29.328	0.049	0.049	0.000	0.000	0.000	0.000
65	A	72	ILE	0	0.014	0.010	23.809	-0.210	-0.210	0.000	0.000	0.000	0.000
66	A	73	VAL	0	-0.009	-0.012	22.054	0.043	0.043	0.000	0.000	0.000	0.000
67	A	74	GLN	0	0.010	0.014	16.981	0.387	0.387	0.000	0.000	0.000	0.000
68	A	75	LEU	0	-0.018	-0.016	17.436	0.208	0.208	0.000	0.000	0.000	0.000
69	A	76	ARG	1	0.944	0.957	10.352	24.630	24.630	0.000	0.000	0.000	0.000
70	A	77	PHE	0	-0.005	-0.010	11.810	1.290	1.290	0.000	0.000	0.000	0.000
71	A	78	CYS	0	-0.031	-0.016	10.433	-2.612	-2.612	0.000	0.000	0.000	0.000
72	A	79	GLY	0	0.061	0.020	9.113	1.836	1.836	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.823	0.874	7.745	28.746	28.746	0.000	0.000	0.000	0.000
74	A	81	GLN	0	0.037	0.014	10.092	2.616	2.616	0.000	0.000	0.000	0.000
75	A	82	PRO	0	-0.043	-0.022	12.643	1.558	1.558	0.000	0.000	0.000	0.000
76	A	83	CYS	0	-0.003	0.029	12.485	1.100	1.100	0.000	0.000	0.000	0.000
77	A	84	GLY	0	0.076	0.035	14.192	1.044	1.044	0.000	0.000	0.000	0.000
78	A	85	ARG	1	0.824	0.913	15.921	17.467	17.467	0.000	0.000	0.000	0.000
79	A	86	PHE	0	0.039	0.023	17.336	0.939	0.939	0.000	0.000	0.000	0.000
80	A	87	LEU	0	0.011	-0.002	15.438	0.815	0.815	0.000	0.000	0.000	0.000
81	A	88	ARG	1	0.817	0.907	16.640	17.316	17.316	0.000	0.000	0.000	0.000
82	A	89	ALA	0	0.048	0.023	21.974	0.651	0.651	0.000	0.000	0.000	0.000
83	A	90	TYR	0	-0.064	-0.046	22.181	0.590	0.590	0.000	0.000	0.000	0.000
84	A	91	ARG	1	0.827	0.902	20.960	14.254	14.254	0.000	0.000	0.000	0.000
85	A	92	GLU	-1	-0.909	-0.941	25.168	-11.755	-11.755	0.000	0.000	0.000	0.000
86	A	93	GLY	0	-0.026	-0.003	27.249	0.458	0.458	0.000	0.000	0.000	0.000
87	A	94	ALA	0	0.004	0.005	26.890	0.277	0.277	0.000	0.000	0.000	0.000
88	A	95	LEU	0	0.044	0.006	23.124	0.235	0.235	0.000	0.000	0.000	0.000
89	A	96	ARG	1	0.935	0.974	26.837	9.741	9.741	0.000	0.000	0.000	0.000
90	A	97	ALA	0	0.000	-0.003	29.667	0.329	0.329	0.000	0.000	0.000	0.000
91	A	98	ALA	0	0.013	0.020	28.915	0.344	0.344	0.000	0.000	0.000	0.000
92	A	99	LEU	0	0.015	0.002	26.968	0.259	0.259	0.000	0.000	0.000	0.000
93	A	100	GLN	0	-0.007	-0.005	31.069	0.291	0.291	0.000	0.000	0.000	0.000
94	A	101	ARG	1	0.785	0.876	31.911	9.895	9.895	0.000	0.000	0.000	0.000
95	A	102	SER	0	-0.023	-0.020	31.193	0.282	0.282	0.000	0.000	0.000	0.000
96	A	103	LEU	0	0.048	0.006	31.781	0.181	0.181	0.000	0.000	0.000	0.000
97	A	104	ALA	0	-0.028	0.005	35.416	0.201	0.201	0.000	0.000	0.000	0.000
98	A	105	ALA	0	0.007	0.000	37.762	0.211	0.211	0.000	0.000	0.000	0.000
99	A	106	ALA	0	-0.036	-0.017	36.057	0.171	0.171	0.000	0.000	0.000	0.000
100	A	107	LEU	0	-0.035	-0.013	36.993	0.064	0.064	0.000	0.000	0.000	0.000
101	A	108	ALA	0	-0.027	-0.001	40.249	0.205	0.205	0.000	0.000	0.000	0.000
102	A	109	GLN	0	-0.011	-0.013	41.945	0.147	0.147	0.000	0.000	0.000	0.000
103	A	110	HIS	0	0.006	0.002	42.539	-0.179	-0.179	0.000	0.000	0.000	0.000
104	A	111	SER	0	-0.001	-0.011	40.662	-0.122	-0.122	0.000	0.000	0.000	0.000
105	A	112	VAL	0	0.025	0.017	36.125	0.114	0.114	0.000	0.000	0.000	0.000
106	A	113	PRO	0	-0.001	0.010	36.743	-0.253	-0.253	0.000	0.000	0.000	0.000
107	A	114	LEU	0	-0.016	-0.007	31.562	0.024	0.024	0.000	0.000	0.000	0.000
108	A	115	GLN	0	-0.026	-0.006	32.476	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.017	-0.016	26.694	-0.087	-0.087	0.000	0.000	0.000	0.000
110	A	117	GLU	-1	-0.832	-0.903	26.064	-10.938	-10.938	0.000	0.000	0.000	0.000
111	A	118	LEU	0	-0.013	0.003	18.845	-0.412	-0.412	0.000	0.000	0.000	0.000
112	A	119	ARG	1	0.820	0.896	20.524	12.184	12.184	0.000	0.000	0.000	0.000
113	A	120	ALA	0	0.029	0.017	15.044	-0.433	-0.433	0.000	0.000	0.000	0.000
114	A	121	GLY	0	0.043	0.023	17.017	-0.293	-0.293	0.000	0.000	0.000	0.000
115	A	122	ALA	0	-0.031	-0.020	18.347	0.796	0.796	0.000	0.000	0.000	0.000
116	A	123	GLU	-1	-0.919	-0.953	17.273	-14.946	-14.946	0.000	0.000	0.000	0.000
117	A	124	ARG	1	0.880	0.922	19.822	11.167	11.167	0.000	0.000	0.000	0.000
118	A	125	LEU	0	0.045	0.004	16.546	0.240	0.240	0.000	0.000	0.000	0.000
119	A	126	ASP	-1	-0.730	-0.838	20.935	-12.252	-12.252	0.000	0.000	0.000	0.000
120	A	127	ALA	0	-0.037	-0.013	24.284	0.389	0.389	0.000	0.000	0.000	0.000
121	A	128	LEU	0	-0.024	-0.019	19.316	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	129	LEU	0	-0.004	0.003	21.274	-0.439	-0.439	0.000	0.000	0.000	0.000
123	A	130	ALA	0	-0.021	-0.006	22.335	-0.070	-0.070	0.000	0.000	0.000	0.000
124	A	131	ASP	-1	-0.865	-0.923	18.000	-16.670	-16.670	0.000	0.000	0.000	0.000
125	A	132	GLU	-1	-0.767	-0.881	16.156	-17.252	-17.252	0.000	0.000	0.000	0.000
126	A	133	GLU	-1	-0.799	-0.867	12.827	-23.873	-23.873	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.957	0.982	13.356	14.235	14.235	0.000	0.000	0.000	0.000
128	A	135	CYS	0	-0.021	-0.002	14.699	-0.706	-0.706	0.000	0.000	0.000	0.000
129	A	136	LEU	0	-0.001	-0.014	11.118	-1.218	-1.218	0.000	0.000	0.000	0.000
130	A	137	SER	0	-0.044	-0.017	10.100	-3.212	-3.212	0.000	0.000	0.000	0.000
131	A	138	CYS	0	-0.035	-0.025	10.666	-1.110	-1.110	0.000	0.000	0.000	0.000
132	A	139	ILE	0	0.011	0.000	11.010	-0.215	-0.215	0.000	0.000	0.000	0.000
134	A	141	ALA	0	-0.020	-0.013	8.079	-1.891	-1.891	0.000	0.000	0.000	0.000
135	A	142	GLN	0	-0.054	-0.001	10.217	2.172	2.172	0.000	0.000	0.000	0.000
136	A	143	GLN	0	0.046	0.025	7.445	0.203	0.203	0.000	0.000	0.000	0.000
137	A	144	PRO	0	-0.046	-0.028	9.333	2.238	2.238	0.000	0.000	0.000	0.000
138	A	145	ASP	-1	-0.884	-0.936	11.627	-19.699	-19.699	0.000	0.000	0.000	0.000
139	A	146	ARG	1	0.900	0.970	14.069	16.136	16.136	0.000	0.000	0.000	0.000
140	A	147	LEU	0	0.018	0.005	15.119	-0.816	-0.816	0.000	0.000	0.000	0.000
141	A	148	ARG	1	0.823	0.905	17.788	13.481	13.481	0.000	0.000	0.000	0.000
142	A	149	ASP	-1	-0.829	-0.913	20.964	-12.103	-12.103	0.000	0.000	0.000	0.000
143	A	150	GLU	-1	-0.859	-0.936	23.883	-11.931	-11.931	0.000	0.000	0.000	0.000
144	A	151	GLU	-1	-0.768	-0.827	26.898	-10.216	-10.216	0.000	0.000	0.000	0.000
145	A	152	LEU	0	-0.020	-0.033	23.666	0.260	0.260	0.000	0.000	0.000	0.000
146	A	153	ALA	0	-0.033	-0.004	26.405	-0.077	-0.077	0.000	0.000	0.000	0.000
147	A	154	GLU	-1	-0.886	-0.944	28.010	-9.657	-9.657	0.000	0.000	0.000	0.000
148	A	155	LEU	0	-0.014	-0.018	30.101	0.388	0.388	0.000	0.000	0.000	0.000
149	A	156	GLU	-1	-0.852	-0.884	27.805	-11.128	-11.128	0.000	0.000	0.000	0.000
150	A	157	ASP	-1	-0.829	-0.909	30.370	-10.067	-10.067	0.000	0.000	0.000	0.000
151	A	158	ALA	0	-0.038	-0.015	33.117	0.318	0.318	0.000	0.000	0.000	0.000
152	A	159	LEU	0	-0.079	-0.027	30.892	0.368	0.368	0.000	0.000	0.000	0.000
153	A	160	ARG	1	0.851	0.902	30.127	10.441	10.441	0.000	0.000	0.000	0.000
154	A	161	ASN	0	0.022	0.007	35.046	0.211	0.211	0.000	0.000	0.000	0.000
155	A	162	LEU	0	-0.002	0.009	38.077	0.233	0.233	0.000	0.000	0.000	0.000
156	A	163	LYS	1	0.887	0.922	34.990	8.951	8.951	0.000	0.000	0.000	0.000
157	A	164	CYS	0	-0.066	-0.037	39.420	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	165	GLY	-1	-0.925	-0.927	41.599	-7.126	-7.126	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:8:HIS)