FMO DATABASE

FMODB ID: 8GLVY

Calculation Name: 2A66-A-Xray547

Preferred Name: Orphan nuclear receptor LRH-1

Target Type: SINGLE PROTEIN

Ligand Name: acetate ion | zinc ion

Ligand 3-letter code: ACT | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A66

Chain ID: A

ChEMBL ID: CHEMBL3544

UniProt ID: O00482

Base Structure: X-ray

Registration Date: 2025-10-03

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	95
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-710381.36119
FMO2-HF: Nuclear repulsion	669011.160013
FMO2-HF: Total energy	-41370.201177
FMO2-MP2: Total energy	-41481.847002

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:84:GLU)

Summations of interaction energy for fragment #1(A:84:GLU)

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.
21.945	26.951	1.138	-2.125	-4.017	-0.005

Interaction energy analysis for fragmet #1(A:84:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : 0.013

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	86	CYS	0	-0.152	-0.058	2.810	-0.863	2.036	0.363	-1.450	-1.812	-0.003
4	A	87	PRO	0	0.108	0.056	4.610	1.277	1.391	-0.001	-0.005	-0.107	0.000
10	A	93	VAL	0	-0.030	-0.013	2.416	2.332	3.548	0.594	-0.492	-1.317	-0.002
11	A	94	SER	0	-0.056	-0.055	4.880	-1.911	-1.815	-0.001	-0.009	-0.086	0.000
18	A	101	LEU	0	0.028	0.028	2.851	-1.751	-1.070	0.183	-0.169	-0.695	0.000
5	A	88	VAL	0	0.041	-0.006	6.577	-0.248	-0.248	0.000	0.000	0.000	0.000
6	A	89	CYS	-1	-0.766	-0.769	9.132	-0.951	-0.951	0.000	0.000	0.000	0.000
7	A	90	GLY	0	0.077	0.038	6.980	-0.169	-0.169	0.000	0.000	0.000	0.000
8	A	91	ASP	-1	-0.778	-0.878	7.393	-4.430	-4.430	0.000	0.000	0.000	0.000
9	A	92	LYS	1	1.004	0.995	4.907	10.280	10.280	0.000	0.000	0.000	0.000
12	A	95	GLY	0	0.017	0.006	7.005	0.447	0.447	0.000	0.000	0.000	0.000
13	A	96	TYR	0	-0.049	-0.052	7.251	-0.602	-0.602	0.000	0.000	0.000	0.000
14	A	97	HIS	0	-0.059	-0.041	8.974	0.929	0.929	0.000	0.000	0.000	0.000
15	A	98	TYR	0	-0.034	-0.034	11.371	0.212	0.212	0.000	0.000	0.000	0.000
16	A	99	GLY	0	0.054	0.020	13.011	0.276	0.276	0.000	0.000	0.000	0.000
17	A	100	LEU	0	0.048	0.035	7.865	0.239	0.239	0.000	0.000	0.000	0.000
19	A	102	THR	0	0.031	-0.008	5.899	1.337	1.337	0.000	0.000	0.000	0.000
20	A	103	CYS	0	-0.011	0.001	7.046	-1.420	-1.420	0.000	0.000	0.000	0.000
21	A	104	GLU	-1	-0.729	-0.835	8.403	-2.407	-2.407	0.000	0.000	0.000	0.000
22	A	105	SER	0	-0.020	-0.027	11.703	0.779	0.779	0.000	0.000	0.000	0.000
23	A	106	CYS	0	0.020	-0.005	10.840	0.502	0.502	0.000	0.000	0.000	0.000
24	A	107	LYS	1	0.881	0.963	11.765	3.188	3.188	0.000	0.000	0.000	0.000
25	A	108	GLY	0	-0.022	-0.020	13.362	0.274	0.274	0.000	0.000	0.000	0.000
26	A	109	PHE	0	-0.043	-0.028	16.002	0.133	0.133	0.000	0.000	0.000	0.000
27	A	110	PHE	0	0.076	0.042	15.417	0.104	0.104	0.000	0.000	0.000	0.000
28	A	111	LYS	1	0.941	0.980	17.276	1.323	1.323	0.000	0.000	0.000	0.000
29	A	112	ARG	1	0.970	0.972	19.059	0.982	0.982	0.000	0.000	0.000	0.000
30	A	113	THR	0	0.010	0.019	20.128	0.090	0.090	0.000	0.000	0.000	0.000
31	A	114	VAL	0	0.019	0.017	20.178	0.051	0.051	0.000	0.000	0.000	0.000
32	A	115	GLN	0	-0.019	-0.018	22.378	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	116	ASN	0	-0.058	-0.032	24.739	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	117	ASN	0	0.077	0.061	26.397	0.055	0.055	0.000	0.000	0.000	0.000
35	A	118	LYS	1	0.869	0.944	24.468	0.441	0.441	0.000	0.000	0.000	0.000
36	A	119	ARG	1	0.897	0.943	25.438	0.013	0.013	0.000	0.000	0.000	0.000
37	A	120	TYR	0	-0.029	-0.038	21.640	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	121	THR	0	0.078	0.036	26.247	0.023	0.023	0.000	0.000	0.000	0.000
39	A	122	CYS	0	-0.142	-0.040	24.421	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	123	ILE	0	0.033	0.014	26.735	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	124	GLU	-1	-0.784	-0.880	25.865	0.548	0.548	0.000	0.000	0.000	0.000
42	A	125	ASN	0	-0.024	-0.036	26.957	-0.043	-0.043	0.000	0.000	0.000	0.000
43	A	126	GLN	0	-0.031	-0.039	24.408	0.024	0.024	0.000	0.000	0.000	0.000
44	A	127	ASN	0	0.056	0.030	21.347	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	128	CYS	0	-0.002	-0.010	20.744	0.074	0.074	0.000	0.000	0.000	0.000
46	A	129	GLN	0	0.037	0.023	16.700	0.271	0.271	0.000	0.000	0.000	0.000
47	A	130	ILE	0	-0.055	-0.027	13.502	-0.272	-0.272	0.000	0.000	0.000	0.000
48	A	131	ASP	-1	-0.699	-0.821	12.556	1.089	1.089	0.000	0.000	0.000	0.000
49	A	132	LYS	1	0.857	0.899	10.823	2.427	2.427	0.000	0.000	0.000	0.000
50	A	133	THR	0	-0.059	-0.045	13.831	-0.299	-0.299	0.000	0.000	0.000	0.000
51	A	134	GLN	0	0.009	-0.006	16.990	-0.179	-0.179	0.000	0.000	0.000	0.000
52	A	135	ARG	1	0.750	0.814	11.930	1.430	1.430	0.000	0.000	0.000	0.000
53	A	136	LYS	1	0.910	0.941	16.923	0.515	0.515	0.000	0.000	0.000	0.000
54	A	137	ARG	1	0.978	0.998	20.268	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	138	CYS	0	0.075	0.056	20.881	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	139	PRO	0	0.015	0.005	19.927	0.060	0.060	0.000	0.000	0.000	0.000
57	A	140	TYR	0	0.045	0.002	20.212	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	141	CYS	0	0.041	0.029	19.269	0.004	0.004	0.000	0.000	0.000	0.000
59	A	142	ARG	1	0.808	0.898	13.995	0.707	0.707	0.000	0.000	0.000	0.000
60	A	143	PHE	0	-0.022	-0.019	15.766	0.043	0.043	0.000	0.000	0.000	0.000
61	A	144	GLN	0	0.037	0.014	17.538	0.055	0.055	0.000	0.000	0.000	0.000
62	A	145	LYS	1	0.881	0.951	11.006	-2.369	-2.369	0.000	0.000	0.000	0.000
63	A	146	CYS	0	-0.086	-0.051	12.928	0.134	0.134	0.000	0.000	0.000	0.000
64	A	147	LEU	0	-0.002	-0.001	13.808	0.031	0.031	0.000	0.000	0.000	0.000
65	A	148	SER	0	-0.012	0.008	14.924	0.099	0.099	0.000	0.000	0.000	0.000
66	A	149	VAL	0	-0.029	-0.012	9.722	0.163	0.163	0.000	0.000	0.000	0.000
67	A	150	GLY	0	0.045	0.034	11.320	0.055	0.055	0.000	0.000	0.000	0.000
68	A	151	MET	0	-0.103	-0.046	11.879	-0.232	-0.232	0.000	0.000	0.000	0.000
69	A	152	LYS	1	0.916	0.964	14.088	-0.327	-0.327	0.000	0.000	0.000	0.000
70	A	153	LEU	0	0.057	0.018	17.294	-0.166	-0.166	0.000	0.000	0.000	0.000
71	A	154	GLU	-1	-0.798	-0.921	20.457	-0.093	-0.093	0.000	0.000	0.000	0.000
72	A	155	ALA	0	-0.083	-0.025	17.012	-0.070	-0.070	0.000	0.000	0.000	0.000
73	A	156	VAL	0	-0.088	-0.044	18.946	-0.177	-0.177	0.000	0.000	0.000	0.000
74	A	157	ARG	1	0.789	0.888	20.843	0.954	0.954	0.000	0.000	0.000	0.000
75	A	158	ALA	0	0.047	0.020	23.936	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	159	ASP	-1	-0.773	-0.893	27.252	-0.517	-0.517	0.000	0.000	0.000	0.000
77	A	160	ARG	1	0.865	0.931	25.295	0.496	0.496	0.000	0.000	0.000	0.000
78	A	161	MET	0	0.026	0.030	25.981	-0.086	-0.086	0.000	0.000	0.000	0.000
79	A	162	ARG	1	0.956	0.978	23.140	0.957	0.957	0.000	0.000	0.000	0.000
80	A	163	GLY	0	0.038	0.027	21.963	0.026	0.026	0.000	0.000	0.000	0.000
81	A	164	GLY	0	0.099	0.054	22.121	0.035	0.035	0.000	0.000	0.000	0.000
82	A	165	ARG	1	0.893	0.933	17.559	1.346	1.346	0.000	0.000	0.000	0.000
83	A	166	ASN	0	0.065	0.032	17.127	0.075	0.075	0.000	0.000	0.000	0.000
84	A	167	LYS	1	0.993	0.994	20.031	0.075	0.075	0.000	0.000	0.000	0.000
85	A	168	PHE	0	0.007	0.002	15.528	0.092	0.092	0.000	0.000	0.000	0.000
86	A	169	GLY	0	-0.021	0.001	15.721	-0.088	-0.088	0.000	0.000	0.000	0.000
87	A	170	PRO	0	0.023	-0.004	16.286	-0.109	-0.109	0.000	0.000	0.000	0.000
88	A	171	MET	0	0.021	0.025	13.125	0.046	0.046	0.000	0.000	0.000	0.000
89	A	172	TYR	0	0.022	0.002	11.659	0.092	0.092	0.000	0.000	0.000	0.000
90	A	173	LYS	1	0.902	0.957	12.014	0.461	0.461	0.000	0.000	0.000	0.000
91	A	174	ARG	1	0.978	0.988	14.138	-0.572	-0.572	0.000	0.000	0.000	0.000
92	A	175	ASP	-1	-0.847	-0.894	7.668	0.419	0.419	0.000	0.000	0.000	0.000
93	A	176	ARG	1	0.914	0.950	8.703	2.678	2.678	0.000	0.000	0.000	0.000
94	A	177	ALA	0	-0.065	-0.034	9.762	-0.359	-0.359	0.000	0.000	0.000	0.000
95	A	178	LEU	-1	-0.917	-0.926	9.471	2.044	2.044	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:84:GLU)