FMO DATABASE

FMODB ID: MLQJZ

Calculation Name: 4TNT-A-Xray547

Preferred Name: Mineralocorticoid receptor

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4TNT

Chain ID: A

ChEMBL ID: CHEMBL1994

UniProt ID: P08235

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	72
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-421508.934892
FMO2-HF: Nuclear repulsion	391472.068754
FMO2-HF: Total energy	-30036.866139
FMO2-MP2: Total energy	-30115.44041

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:600:SER)

Summations of interaction energy for fragment #1(A:600:SER)

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.
30.816	37.471	4.405	-4.81	-6.25	0.001

Interaction energy analysis for fragmet #1(A:600:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.863 / q_NPA : 0.919

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	602	ILE	0	0.029	0.039	2.197	2.084	6.168	3.295	-3.366	-4.012	0.016
4	A	603	CYS	-1	-0.878	-0.749	2.790	-40.637	-38.861	0.220	-1.028	-0.968	-0.011
5	A	604	LEU	0	0.058	0.029	3.927	1.417	1.635	-0.001	-0.027	-0.191	0.000
19	A	618	VAL	0	-0.036	-0.013	2.278	-1.303	-0.802	0.892	-0.387	-1.006	-0.004
20	A	619	THR	0	0.055	-0.003	5.279	1.364	1.440	-0.001	-0.002	-0.073	0.000
6	A	605	VAL	0	0.076	0.018	5.886	3.500	3.500	0.000	0.000	0.000	0.000
7	A	606	CYS	0	-0.091	-0.095	8.532	2.519	2.519	0.000	0.000	0.000	0.000
8	A	607	GLY	0	0.029	0.008	6.587	1.800	1.800	0.000	0.000	0.000	0.000
9	A	608	ASP	-1	-0.791	-0.898	7.640	-21.320	-21.320	0.000	0.000	0.000	0.000
10	A	609	GLU	-1	-0.919	-0.953	7.120	-32.588	-32.588	0.000	0.000	0.000	0.000
11	A	610	ALA	0	-0.078	-0.045	5.039	1.773	1.773	0.000	0.000	0.000	0.000
12	A	611	SER	0	0.021	0.007	6.910	-0.779	-0.779	0.000	0.000	0.000	0.000
13	A	612	GLY	0	0.048	0.029	6.651	2.687	2.687	0.000	0.000	0.000	0.000
14	A	613	CYS	0	-0.059	-0.034	6.847	-1.638	-1.638	0.000	0.000	0.000	0.000
15	A	614	HIS	0	-0.022	-0.035	8.129	4.817	4.817	0.000	0.000	0.000	0.000
16	A	615	TYR	0	0.004	-0.004	11.035	-0.658	-0.658	0.000	0.000	0.000	0.000
17	A	616	GLY	0	0.109	0.069	11.624	0.772	0.772	0.000	0.000	0.000	0.000
18	A	617	VAL	0	0.026	0.012	7.477	-2.550	-2.550	0.000	0.000	0.000	0.000
21	A	620	CYS	0	-0.043	-0.047	7.629	0.853	0.853	0.000	0.000	0.000	0.000
22	A	621	GLY	0	0.076	0.027	9.653	1.292	1.292	0.000	0.000	0.000	0.000
23	A	622	SER	0	-0.033	-0.038	13.190	1.561	1.561	0.000	0.000	0.000	0.000
24	A	623	CYS	0	0.017	-0.020	10.416	1.983	1.983	0.000	0.000	0.000	0.000
25	A	624	LYS	1	0.955	1.018	12.493	20.404	20.404	0.000	0.000	0.000	0.000
26	A	625	VAL	0	-0.013	-0.017	13.965	0.994	0.994	0.000	0.000	0.000	0.000
27	A	626	PHE	0	-0.037	-0.021	16.049	0.852	0.852	0.000	0.000	0.000	0.000
28	A	627	PHE	0	0.060	0.015	15.260	0.641	0.641	0.000	0.000	0.000	0.000
29	A	628	LYS	1	0.834	0.918	17.261	14.617	14.617	0.000	0.000	0.000	0.000
30	A	629	ARG	1	0.961	0.966	19.472	14.172	14.172	0.000	0.000	0.000	0.000
31	A	630	ALA	0	-0.036	-0.012	20.149	0.620	0.620	0.000	0.000	0.000	0.000
32	A	631	VAL	0	-0.024	0.002	20.163	0.373	0.373	0.000	0.000	0.000	0.000
33	A	632	GLU	-1	-0.834	-0.900	23.038	-12.750	-12.750	0.000	0.000	0.000	0.000
34	A	633	GLY	0	-0.018	0.004	25.304	0.439	0.439	0.000	0.000	0.000	0.000
35	A	634	GLN	0	-0.022	-0.011	27.023	0.067	0.067	0.000	0.000	0.000	0.000
36	A	635	HIS	0	-0.007	-0.007	24.037	-0.203	-0.203	0.000	0.000	0.000	0.000
37	A	636	ASN	0	0.029	0.008	27.906	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	637	TYR	0	-0.040	-0.029	22.781	0.087	0.087	0.000	0.000	0.000	0.000
39	A	638	LEU	0	0.044	0.022	26.212	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	639	CYS	0	-0.105	-0.007	23.505	-0.235	-0.235	0.000	0.000	0.000	0.000
41	A	640	ALA	0	0.036	0.021	25.863	0.307	0.307	0.000	0.000	0.000	0.000
42	A	641	GLY	0	0.015	-0.012	25.371	0.180	0.180	0.000	0.000	0.000	0.000
43	A	642	ARG	1	0.944	0.957	24.899	10.291	10.291	0.000	0.000	0.000	0.000
44	A	643	ASN	0	0.012	-0.029	23.077	-0.130	-0.130	0.000	0.000	0.000	0.000
45	A	644	ASP	-1	-0.837	-0.906	19.874	-12.979	-12.979	0.000	0.000	0.000	0.000
46	A	645	CYS	0	-0.012	-0.018	19.466	-0.069	-0.069	0.000	0.000	0.000	0.000
47	A	646	ILE	0	0.020	0.003	15.467	-0.722	-0.722	0.000	0.000	0.000	0.000
48	A	647	ILE	0	-0.032	-0.005	13.029	0.230	0.230	0.000	0.000	0.000	0.000
49	A	648	ASP	-1	-0.740	-0.859	12.096	-18.015	-18.015	0.000	0.000	0.000	0.000
50	A	649	LYS	1	0.914	0.943	12.205	18.896	18.896	0.000	0.000	0.000	0.000
51	A	650	ILE	0	-0.028	-0.010	13.742	0.631	0.631	0.000	0.000	0.000	0.000
52	A	651	ARG	1	0.913	0.940	16.658	15.654	15.654	0.000	0.000	0.000	0.000
53	A	652	ARG	1	0.774	0.870	12.262	20.009	20.009	0.000	0.000	0.000	0.000
54	A	653	LYS	1	0.947	0.957	16.653	12.752	12.752	0.000	0.000	0.000	0.000
55	A	654	ASN	0	0.001	0.007	20.214	0.334	0.334	0.000	0.000	0.000	0.000
56	A	655	CYS	0	0.032	0.031	20.350	0.602	0.602	0.000	0.000	0.000	0.000
57	A	656	PRO	0	0.033	0.016	19.535	-0.664	-0.664	0.000	0.000	0.000	0.000
58	A	657	ALA	0	0.068	0.037	19.947	-0.427	-0.427	0.000	0.000	0.000	0.000
59	A	658	CYS	0	0.013	0.010	18.423	-0.066	-0.066	0.000	0.000	0.000	0.000
60	A	659	ARG	1	0.847	0.926	13.810	16.938	16.938	0.000	0.000	0.000	0.000
61	A	660	LEU	0	0.053	0.029	15.501	-1.126	-1.126	0.000	0.000	0.000	0.000
62	A	661	GLN	0	0.026	0.011	17.271	-0.634	-0.634	0.000	0.000	0.000	0.000
63	A	662	LYS	1	0.890	0.948	10.180	22.088	22.088	0.000	0.000	0.000	0.000
64	A	663	CYS	0	-0.087	-0.052	12.716	-1.596	-1.596	0.000	0.000	0.000	0.000
65	A	664	LEU	0	0.020	0.014	13.576	-0.913	-0.913	0.000	0.000	0.000	0.000
66	A	665	GLN	0	-0.021	-0.010	14.602	-0.737	-0.737	0.000	0.000	0.000	0.000
67	A	666	ALA	0	-0.058	-0.023	9.473	-0.680	-0.680	0.000	0.000	0.000	0.000
68	A	667	GLY	0	0.040	0.025	10.882	-1.914	-1.914	0.000	0.000	0.000	0.000
69	A	668	MET	0	-0.131	-0.045	11.792	0.067	0.067	0.000	0.000	0.000	0.000
70	A	669	ASN	0	-0.022	-0.019	13.914	1.824	1.824	0.000	0.000	0.000	0.000
71	A	670	LEU	0	-0.045	-0.056	16.592	-0.675	-0.675	0.000	0.000	0.000	0.000
72	A	671	GLY	-1	-0.898	-0.916	19.326	-15.607	-15.607	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:600:SER)