FMO DATABASE

FMODB ID: 4YRNN

Calculation Name: 1FHO-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FHO

Chain ID: A

ChEMBL ID:

UniProt ID: O01761

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	119
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1042353.121153
FMO2-HF: Nuclear repulsion	993421.481716
FMO2-HF: Total energy	-48931.639437
FMO2-MP2: Total energy	-49076.178809

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.
-49.152	-44.14	4.047	-3.071	-5.986	-0.017

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 : 0.830 / q_NPA : 0.906

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

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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	ASP	-1	-0.846	-0.925	3.340	-41.785	-39.434	0.042	-1.093	-1.299	-0.002
52	A	52	THR	0	-0.007	-0.015	5.878	1.460	1.502	-0.001	-0.005	-0.036	0.000
53	A	53	HIS	0	-0.027	-0.021	2.866	-1.858	-1.312	2.967	-0.899	-2.613	-0.004
54	A	54	TYR	0	-0.023	-0.001	2.292	-7.765	-5.615	1.041	-1.286	-1.905	-0.011
55	A	55	SER	0	0.057	0.036	3.359	-0.521	-0.598	-0.002	0.212	-0.133	0.000
4	A	4	THR	0	-0.050	-0.018	5.351	3.252	3.252	0.000	0.000	0.000	0.000
5	A	5	GLY	0	-0.028	-0.009	6.962	0.823	0.823	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.933	0.950	7.432	24.885	24.885	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.059	0.019	11.038	-0.537	-0.537	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.006	0.012	13.598	0.267	0.267	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.935	0.952	14.633	14.750	14.750	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.014	0.011	16.744	0.393	0.393	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.014	0.016	16.902	0.526	0.526	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.890	0.947	17.570	12.710	12.710	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.036	-0.022	15.900	-1.234	-1.234	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.756	-0.839	16.825	-12.004	-12.004	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.029	-0.014	16.662	-0.835	-0.835	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.017	0.013	17.033	0.692	0.692	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.011	-0.009	17.401	-0.190	-0.190	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.049	-0.034	17.797	0.622	0.622	0.000	0.000	0.000	0.000
19	A	19	TRP	0	0.080	0.046	17.920	-0.532	-0.532	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.923	-0.944	11.528	-18.606	-18.606	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.034	0.000	16.156	0.395	0.395	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.901	-0.932	17.375	-11.630	-11.630	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.891	-0.931	15.090	-16.101	-16.101	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.025	-0.032	19.301	0.247	0.247	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.062	-0.026	18.561	-0.478	-0.478	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.827	0.913	13.123	17.071	17.071	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.019	-0.018	16.190	0.716	0.716	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.822	0.886	12.553	14.664	14.664	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.035	-0.013	12.865	1.251	1.251	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.003	-0.002	11.910	-1.510	-1.510	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.013	-0.020	10.286	0.867	0.867	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.001	0.020	12.150	-0.920	-0.920	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.014	-0.018	10.780	0.230	0.230	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.953	0.969	12.163	18.726	18.726	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.015	-0.015	14.449	0.410	0.410	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.915	0.966	6.720	27.842	27.842	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.085	0.054	11.853	0.227	0.227	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.054	-0.025	6.310	-1.492	-1.492	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.003	-0.008	7.995	0.884	0.884	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.001	0.009	7.923	-1.352	-1.352	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.758	-0.880	9.146	-16.558	-16.558	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.009	0.023	11.236	-1.136	-1.136	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.813	-0.895	13.215	-15.041	-15.041	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.013	0.000	15.080	-0.365	-0.365	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.019	-0.015	16.334	0.875	0.875	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.067	-0.047	18.168	-0.512	-0.512	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.042	-0.038	18.226	0.463	0.463	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.028	-0.010	15.909	-0.714	-0.714	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.000	0.015	13.186	-1.224	-1.224	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.014	0.021	12.073	-0.729	-0.729	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.038	0.015	7.201	-2.077	-2.077	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.057	-0.036	5.173	0.182	0.182	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.015	0.019	7.453	0.183	0.183	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.895	0.943	8.422	21.320	21.320	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.025	0.003	12.797	0.262	0.262	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.854	-0.903	15.292	-14.951	-14.951	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.812	0.897	15.701	15.710	15.710	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.033	0.011	15.652	-0.434	-0.434	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.021	0.022	17.708	0.624	0.624	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.024	0.012	19.124	-0.368	-0.368	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.919	0.968	21.618	10.459	10.459	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.028	0.007	23.498	-0.577	-0.577	0.000	0.000	0.000	0.000
67	A	67	HIS	0	0.007	0.022	25.912	0.478	0.478	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.001	-0.024	27.950	-0.181	-0.181	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.039	-0.014	30.730	0.186	0.186	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.895	-0.932	33.514	-8.166	-8.166	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.789	-0.876	29.029	-9.763	-9.763	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.855	-0.903	27.216	-9.402	-9.402	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.063	-0.037	23.390	-0.230	-0.230	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.046	0.040	19.725	0.246	0.246	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.028	-0.030	20.920	-0.297	-0.297	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.012	0.023	14.673	0.231	0.231	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.021	-0.030	19.204	0.313	0.313	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.004	0.010	17.302	-0.122	-0.122	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.001	-0.011	18.430	0.548	0.548	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.908	-0.957	13.813	-17.577	-17.577	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.031	-0.035	16.927	-0.063	-0.063	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.018	0.015	15.327	-0.778	-0.778	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.019	0.007	11.414	-0.445	-0.445	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.028	0.021	13.530	0.994	0.994	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.006	-0.006	16.428	-0.264	-0.264	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.029	0.002	12.644	0.556	0.556	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.840	0.909	17.671	12.052	12.052	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.004	0.002	16.928	-0.486	-0.486	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.845	0.891	19.942	10.474	10.474	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.035	0.017	22.720	-0.397	-0.397	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.881	0.946	22.686	10.605	10.605	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.808	-0.877	23.043	-11.234	-11.234	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.011	-0.025	23.931	-0.235	-0.235	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.977	-0.965	26.796	-8.901	-8.901	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.026	-0.020	30.682	0.238	0.238	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.021	-0.047	26.355	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.862	-0.910	28.581	-8.266	-8.266	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.007	-0.015	28.375	-0.269	-0.269	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.052	0.032	23.986	-0.081	-0.081	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.911	0.944	23.259	9.817	9.817	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.786	0.861	24.953	8.809	8.809	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.031	-0.005	25.668	0.067	0.067	0.000	0.000	0.000	0.000
103	A	103	TRP	0	-0.002	-0.028	16.154	-0.318	-0.318	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.044	-0.023	22.159	-0.277	-0.277	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.937	0.972	24.381	9.140	9.140	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.847	-0.929	20.987	-11.894	-11.894	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.080	-0.053	17.991	-0.543	-0.543	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.062	-0.023	21.302	-0.090	-0.090	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.982	-0.985	24.293	-9.661	-9.661	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.882	-0.925	19.148	-13.173	-13.173	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.018	-0.033	19.098	-0.457	-0.457	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.726	-0.853	21.507	-11.343	-11.343	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.827	0.904	22.314	12.755	12.755	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.063	-0.014	24.171	0.216	0.216	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.007	0.009	26.040	0.311	0.311	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.014	-0.025	28.495	0.364	0.364	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.975	-0.983	26.235	-11.390	-11.390	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.781	0.858	26.251	10.794	10.794	0.000	0.000	0.000	0.000
119	A	119	ASP	-2	-1.883	-1.916	26.328	-21.962	-21.962	0.000	0.000	0.000	0.000

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