FMO DATABASE

FMODB ID: QLK3Y

Calculation Name: 2HAN-B-Xray547

Preferred Name: Ecdysone receptor

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HAN

Chain ID: B

ChEMBL ID: CHEMBL5676

UniProt ID: P34021

Base Structure: X-ray

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	87
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-598349.560776
FMO2-HF: Nuclear repulsion	559169.139014
FMO2-HF: Total energy	-39180.421761
FMO2-MP2: Total energy	-39280.141374

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:ARG)

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

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.
41.321	44.205	0.065	-1.312	-1.638	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.838 / q_NPA : 1.905

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	GLN	0	-0.034	-0.017	3.159	-5.346	-2.638	0.066	-1.302	-1.473	-0.008
4	A	4	GLU	-1	-0.880	-0.942	5.079	-40.947	-40.771	-0.001	-0.010	-0.165	0.000
5	A	5	GLU	-1	-0.887	-0.942	8.101	-66.649	-66.649	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.028	0.015	9.011	4.292	4.292	0.000	0.000	0.000	0.000
7	A	7	CYS	-1	-0.883	-0.749	11.780	-31.903	-31.903	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.084	0.036	12.030	0.056	0.056	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.001	-0.024	15.222	1.275	1.275	0.000	0.000	0.000	0.000
10	A	10	CYS	0	-0.099	-0.101	17.975	1.156	1.156	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.056	0.027	14.315	0.745	0.745	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.759	-0.868	14.938	-33.242	-33.242	0.000	0.000	0.000	0.000
13	A	13	ARG	1	1.010	1.013	13.092	36.504	36.504	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.087	-0.046	13.429	3.074	3.074	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.088	-0.092	14.858	-1.165	-1.165	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.034	0.012	16.291	0.195	0.195	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.033	0.017	12.015	-0.117	-0.117	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.015	-0.012	18.148	2.875	2.875	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.022	-0.029	21.486	-0.365	-0.365	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.025	0.014	20.798	0.560	0.560	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.063	0.047	17.745	-1.034	-1.034	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.014	0.019	11.011	1.562	1.562	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.043	-0.020	15.477	0.185	0.185	0.000	0.000	0.000	0.000
24	A	24	CYS	0	0.009	-0.043	17.492	0.669	0.669	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.720	-0.830	18.926	-25.741	-25.741	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.021	0.012	22.250	1.284	1.284	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.037	-0.054	20.148	1.766	1.766	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.873	0.960	22.311	27.031	27.031	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.027	0.008	23.870	1.058	1.058	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.056	-0.040	25.960	1.091	1.091	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.061	0.036	25.368	0.900	0.900	0.000	0.000	0.000	0.000
32	A	32	ARG	1	1.013	1.019	27.404	20.717	20.717	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.895	0.959	29.070	21.335	21.335	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.010	-0.010	30.193	0.831	0.831	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.014	0.019	29.865	0.583	0.583	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.025	-0.039	32.746	0.566	0.566	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.876	0.952	34.779	18.368	18.368	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.013	0.017	36.020	0.405	0.405	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.062	-0.027	34.543	0.303	0.303	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.037	0.024	34.665	-0.545	-0.545	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.040	-0.048	31.625	0.336	0.336	0.000	0.000	0.000	0.000
42	A	42	CYS	0	0.010	-0.002	34.633	-0.115	-0.115	0.000	0.000	0.000	0.000
43	A	43	CYS	0	-0.096	-0.033	30.535	-0.219	-0.219	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.967	1.000	32.901	17.756	17.756	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.033	-0.023	30.627	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.066	0.035	30.862	0.332	0.332	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.855	0.902	30.389	17.992	17.992	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.041	0.023	25.733	-0.218	-0.218	0.000	0.000	0.000	0.000
49	A	49	CYS	0	-0.024	-0.011	25.182	0.078	0.078	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.856	-0.922	17.467	-31.408	-31.408	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.099	-0.043	19.921	1.062	1.062	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.687	-0.818	18.493	-29.329	-29.329	0.000	0.000	0.000	0.000
53	A	53	MET	0	0.026	-0.013	18.739	1.164	1.164	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.020	-0.007	21.296	1.823	1.823	0.000	0.000	0.000	0.000
55	A	55	MET	0	0.036	-0.009	23.002	1.625	1.625	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.763	0.861	20.857	29.938	29.938	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.848	0.923	24.761	23.678	23.678	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.889	0.962	27.656	20.931	20.931	0.000	0.000	0.000	0.000
59	A	59	CYS	0	-0.016	0.008	27.516	0.934	0.934	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.052	0.033	27.834	-0.618	-0.618	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.740	-0.866	29.246	-19.276	-19.276	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.015	-0.003	25.512	-0.176	-0.176	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.893	0.944	23.469	24.184	24.184	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.004	0.005	24.675	-0.887	-0.887	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.897	0.947	25.788	19.944	19.944	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.879	0.949	16.680	32.749	32.749	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.062	-0.041	21.166	-1.149	-1.149	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.007	0.003	22.571	-0.543	-0.543	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.020	-0.007	21.124	-0.256	-0.256	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.038	-0.015	17.010	-1.111	-1.111	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.020	0.021	19.036	-1.069	-1.069	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.098	-0.034	21.538	0.159	0.159	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.897	0.915	23.251	23.805	23.805	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.009	-0.001	26.263	0.160	0.160	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.736	-0.862	29.009	-21.135	-21.135	0.000	0.000	0.000	0.000
76	A	76	CYS	0	-0.057	-0.019	27.214	0.047	0.047	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.098	-0.058	28.598	-0.328	-0.328	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.056	-0.023	30.670	0.389	0.389	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.022	0.024	32.001	0.402	0.402	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.860	-0.935	34.883	-15.274	-15.274	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.028	-0.019	33.931	0.348	0.348	0.000	0.000	0.000	0.000
82	A	82	GLN	0	0.070	0.012	37.959	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	83	CYS	-1	-0.741	-0.819	35.659	-17.095	-17.095	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.072	-0.019	37.091	0.019	0.019	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.011	-0.013	38.660	0.282	0.282	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.663	0.784	37.751	16.627	16.627	0.000	0.000	0.000	0.000
87	A	87	ARG	0	0.007	0.032	35.306	2.465	2.465	0.000	0.000	0.000	0.000

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