FMO DATABASE

FMODB ID: 4YR8N

Calculation Name: 1HQI-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1HQI

Chain ID: A

ChEMBL ID:

UniProt ID: P19731

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	90
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-597951.939745
FMO2-HF: Nuclear repulsion	560976.033336
FMO2-HF: Total energy	-36975.906409
FMO2-MP2: Total energy	-37083.270551

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.
-176.267	-169.247	0.227	-3.673	-3.574	-0.029

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 : 0.812 / q_NPA : 0.892

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	SER	0	-0.038	-0.004	3.449	4.589	7.775	-0.031	-1.597	-1.559	-0.008
4	A	4	LEU	0	-0.012	0.021	5.180	-4.201	-4.089	-0.001	-0.004	-0.106	0.000
28	A	28	HIS	0	-0.110	-0.078	4.607	-0.054	0.018	-0.001	-0.001	-0.070	0.000
43	A	43	GLU	-1	-0.890	-0.946	2.839	-76.287	-72.637	0.260	-2.071	-1.839	-0.021
5	A	5	VAL	0	-0.013	-0.007	7.530	2.551	2.551	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.012	-0.010	11.019	-0.369	-0.369	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.048	-0.003	14.203	0.801	0.801	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.034	-0.030	17.373	-0.213	-0.213	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.059	0.023	20.545	0.205	0.205	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.049	-0.020	24.145	-0.371	-0.371	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.784	-0.877	27.321	-10.110	-10.110	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.037	-0.032	29.655	0.234	0.234	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.863	-0.927	31.432	-9.250	-9.250	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.063	-0.046	30.114	-0.569	-0.569	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.047	0.014	29.089	-0.279	-0.279	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.831	0.931	26.002	10.540	10.540	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.042	0.007	24.583	-0.308	-0.308	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.039	-0.002	24.786	-0.214	-0.214	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.016	0.003	21.168	-0.306	-0.306	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.871	-0.940	20.418	-14.140	-14.140	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.016	0.003	20.007	-0.543	-0.543	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.032	-0.014	19.749	-0.299	-0.299	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.019	-0.005	15.934	-0.579	-0.579	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.031	-0.022	15.633	-0.434	-0.434	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.966	-0.961	16.863	-13.968	-13.968	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.050	-0.022	13.425	-0.382	-0.382	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.012	0.006	11.913	-0.707	-0.707	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.001	0.021	9.309	-1.760	-1.760	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.012	0.011	9.822	0.898	0.898	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.026	0.004	12.487	1.074	1.074	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.030	-0.015	15.858	-0.047	-0.047	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.031	-0.015	17.706	0.292	0.292	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.023	0.000	20.701	-0.151	-0.151	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.044	-0.012	24.016	0.297	0.297	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.030	-0.021	27.123	0.276	0.276	0.000	0.000	0.000	0.000
37	A	37	MET	0	0.037	0.030	23.428	0.211	0.211	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.022	0.032	21.792	-0.208	-0.208	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.876	0.919	18.608	15.170	15.170	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.010	0.008	14.346	-0.119	-0.119	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.883	-0.954	10.183	-28.796	-28.796	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.022	-0.008	9.559	0.579	0.579	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.872	0.914	5.214	25.124	25.124	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.948	0.970	4.998	39.733	39.733	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.002	0.013	10.153	-0.147	-0.147	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.888	-0.940	13.847	-16.906	-16.906	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.008	0.015	17.073	0.143	0.143	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.912	0.947	20.714	13.249	13.249	0.000	0.000	0.000	0.000
50	A	50	ARG	1	1.013	1.005	24.147	10.656	10.656	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.924	-0.959	26.950	-10.213	-10.213	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.013	0.004	24.030	0.075	0.075	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.022	0.015	26.398	0.075	0.075	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.963	-0.971	28.617	-8.907	-8.907	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.985	-0.996	28.873	-10.804	-10.804	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.003	-0.022	27.977	0.316	0.316	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.013	0.008	30.725	0.251	0.251	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.047	-0.026	33.864	0.279	0.279	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.905	0.960	32.099	9.629	9.629	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.052	0.032	33.893	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.111	-0.063	34.864	0.164	0.164	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.876	-0.948	33.156	-9.329	-9.329	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.019	-0.004	33.428	-0.059	-0.059	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.030	-0.026	34.797	-0.141	-0.141	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.970	-0.970	34.866	-8.635	-8.635	0.000	0.000	0.000	0.000
66	A	66	MET	0	0.014	-0.004	29.562	-0.250	-0.250	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.061	-0.015	31.269	-0.210	-0.210	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.086	-0.033	33.567	0.038	0.038	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.919	-0.947	29.628	-10.619	-10.619	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.027	-0.022	25.791	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.077	0.045	22.905	-0.361	-0.361	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.070	-0.053	20.238	-0.103	-0.103	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.025	0.005	17.354	-0.418	-0.418	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.067	0.014	14.349	0.194	0.194	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.030	0.016	14.046	-1.673	-1.673	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.002	0.005	16.006	1.473	1.473	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.009	-0.019	17.935	0.064	0.064	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.828	-0.905	16.363	-18.154	-18.154	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.929	-0.971	19.912	-11.952	-11.952	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.993	-0.985	22.173	-13.843	-13.843	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-1.001	-1.003	24.790	-9.831	-9.831	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.813	-0.924	27.701	-10.293	-10.293	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.729	0.872	18.996	15.006	15.006	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.065	0.033	19.755	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.055	-0.036	15.947	-0.353	-0.353	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.006	0.041	14.506	0.253	0.253	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.904	-0.956	10.392	-24.038	-24.038	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.003	-0.009	8.069	-2.349	-2.349	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.716	0.839	10.498	21.709	21.709	0.000	0.000	0.000	0.000
90	A	90	ASN	-1	-0.900	-0.932	13.005	-18.056	-18.056	0.000	0.000	0.000	0.000

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