FMO DATABASE

FMODB ID: GR421

Calculation Name: 4X8Y-B-Xray547

Preferred Name: Membrane-associated progesterone receptor component 1

Target Type: SINGLE PROTEIN

Ligand Name: protoporphyrin ix containing fe

Ligand 3-letter code: HEM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4X8Y

Chain ID: B

ChEMBL ID: CHEMBL4105706

UniProt ID: O00264

Base Structure: X-ray

Registration Date: 2025-10-04

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	110
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-875176.429709
FMO2-HF: Nuclear repulsion	832159.605353
FMO2-HF: Total energy	-43016.824356
FMO2-MP2: Total energy	-43143.752553

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:64:GLY)

Summations of interaction energy for fragment #1(A:64:GLY)

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.
-80.726	-79.973	-0.006	-0.281	-0.467	0

Interaction energy analysis for fragmet #1(A:64:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.836 / q_NPA : 0.904

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].
3	A	66	LEU	0	0.043	0.025	3.846	-1.448	-0.695	-0.006	-0.281	-0.467
4	A	67	GLY	0	0.028	0.025	6.818	3.593	3.593	0.000	0.000	0.000
5	A	68	SER	0	-0.014	-0.005	8.877	-2.815	-2.815	0.000	0.000	0.000
6	A	69	PRO	0	0.034	-0.002	8.874	-0.004	-0.004	0.000	0.000	0.000
7	A	70	GLU	-1	-0.955	-0.973	10.643	-17.307	-17.307	0.000	0.000	0.000
8	A	71	PHE	0	-0.043	-0.026	12.675	1.832	1.832	0.000	0.000	0.000
9	A	72	ASP	-1	-0.886	-0.944	8.849	-35.927	-35.927	0.000	0.000	0.000
10	A	73	PHE	0	-0.014	-0.002	12.370	1.119	1.119	0.000	0.000	0.000
11	A	74	THR	0	0.035	0.008	15.768	-0.172	-0.172	0.000	0.000	0.000
12	A	75	PRO	0	0.000	-0.012	17.840	0.368	0.368	0.000	0.000	0.000
13	A	76	ALA	0	0.045	0.027	20.620	0.542	0.542	0.000	0.000	0.000
14	A	77	GLU	-1	-0.886	-0.917	18.165	-17.085	-17.085	0.000	0.000	0.000
15	A	78	LEU	0	-0.046	-0.025	18.335	0.425	0.425	0.000	0.000	0.000
16	A	79	ARG	1	0.805	0.897	21.109	12.341	12.341	0.000	0.000	0.000
17	A	80	ARG	1	0.917	0.965	24.314	13.281	13.281	0.000	0.000	0.000
18	A	81	PHE	0	-0.054	-0.025	21.430	0.462	0.462	0.000	0.000	0.000
19	A	82	ASP	-1	-0.684	-0.843	24.882	-11.283	-11.283	0.000	0.000	0.000
20	A	83	GLY	0	-0.032	-0.011	27.673	0.355	0.355	0.000	0.000	0.000
21	A	84	VAL	0	-0.091	-0.045	29.660	0.503	0.503	0.000	0.000	0.000
22	A	85	GLN	0	-0.064	-0.045	28.896	0.279	0.279	0.000	0.000	0.000
23	A	86	ASP	-1	-0.771	-0.866	26.794	-12.326	-12.326	0.000	0.000	0.000
24	A	87	PRO	0	-0.045	-0.019	28.799	-0.024	-0.024	0.000	0.000	0.000
25	A	88	ARG	1	0.805	0.870	23.410	13.257	13.257	0.000	0.000	0.000
26	A	89	ILE	0	-0.011	-0.009	25.063	0.206	0.206	0.000	0.000	0.000
27	A	90	LEU	0	-0.004	0.012	18.668	-0.312	-0.312	0.000	0.000	0.000
28	A	91	MET	0	-0.022	0.001	20.248	0.904	0.904	0.000	0.000	0.000
29	A	92	ALA	0	0.012	0.013	16.863	-0.970	-0.970	0.000	0.000	0.000
30	A	93	ILE	0	-0.001	-0.004	16.941	1.087	1.087	0.000	0.000	0.000
31	A	94	ASN	0	-0.004	-0.018	15.769	-0.782	-0.782	0.000	0.000	0.000
32	A	95	GLY	0	0.020	0.024	13.550	-1.323	-1.323	0.000	0.000	0.000
33	A	96	LYS	1	0.833	0.917	10.631	23.014	23.014	0.000	0.000	0.000
34	A	97	VAL	0	0.025	0.005	13.170	1.898	1.898	0.000	0.000	0.000
35	A	98	PHE	0	-0.008	-0.016	14.733	-1.224	-1.224	0.000	0.000	0.000
36	A	99	ASP	-1	-0.813	-0.877	17.509	-13.695	-13.695	0.000	0.000	0.000
37	A	100	VAL	0	0.024	-0.004	20.083	0.113	0.113	0.000	0.000	0.000
38	A	101	THR	0	0.010	-0.014	23.185	0.937	0.937	0.000	0.000	0.000
39	A	102	LYS	1	0.898	0.929	24.883	12.299	12.299	0.000	0.000	0.000
40	A	103	GLY	0	-0.008	0.008	26.567	0.437	0.437	0.000	0.000	0.000
41	A	104	ARG	1	0.929	0.960	28.157	10.135	10.135	0.000	0.000	0.000
42	A	105	LYS	1	0.911	0.957	30.524	9.662	9.662	0.000	0.000	0.000
43	A	106	PHE	0	-0.031	-0.024	29.506	0.312	0.312	0.000	0.000	0.000
44	A	107	TYR	0	0.038	0.009	25.693	0.220	0.220	0.000	0.000	0.000
45	A	108	GLY	0	0.055	0.034	29.512	-0.188	-0.188	0.000	0.000	0.000
46	A	109	PRO	0	-0.016	-0.007	31.865	0.019	0.019	0.000	0.000	0.000
47	A	110	GLU	-1	-0.918	-0.960	34.442	-8.184	-8.184	0.000	0.000	0.000
48	A	111	GLY	0	-0.045	-0.005	33.360	0.132	0.132	0.000	0.000	0.000
49	A	112	PRO	0	-0.038	-0.025	33.616	-0.041	-0.041	0.000	0.000	0.000
50	A	113	TYR	0	-0.003	-0.019	29.460	-0.031	-0.031	0.000	0.000	0.000
51	A	114	GLY	0	0.011	0.012	29.417	-0.434	-0.434	0.000	0.000	0.000
52	A	115	VAL	0	-0.031	-0.002	29.794	-0.180	-0.180	0.000	0.000	0.000
53	A	116	PHE	0	0.008	-0.009	25.197	-0.209	-0.209	0.000	0.000	0.000
54	A	117	ALA	0	-0.013	0.011	25.009	-0.638	-0.638	0.000	0.000	0.000
55	A	118	GLY	0	0.029	0.019	23.363	0.318	0.318	0.000	0.000	0.000
56	A	119	ARG	1	0.852	0.930	23.371	12.024	12.024	0.000	0.000	0.000
57	A	120	ASP	-1	-0.763	-0.862	19.717	-16.778	-16.778	0.000	0.000	0.000
58	A	121	ALA	0	0.021	0.007	21.318	0.762	0.762	0.000	0.000	0.000
59	A	122	SER	0	-0.034	-0.050	19.449	0.169	0.169	0.000	0.000	0.000
60	A	123	ARG	1	0.882	0.935	21.763	11.657	11.657	0.000	0.000	0.000
61	A	124	GLY	0	0.017	0.028	25.071	0.418	0.418	0.000	0.000	0.000
62	A	125	LEU	0	-0.011	-0.014	22.564	0.410	0.410	0.000	0.000	0.000
63	A	126	ALA	0	0.010	0.007	23.804	0.269	0.269	0.000	0.000	0.000
64	A	127	THR	0	-0.092	-0.076	25.717	0.471	0.471	0.000	0.000	0.000
65	A	128	PHE	0	-0.038	-0.007	29.093	0.414	0.414	0.000	0.000	0.000
66	A	129	CYS	0	-0.050	0.000	30.140	0.517	0.517	0.000	0.000	0.000
67	A	130	LEU	0	-0.004	-0.023	30.369	-0.331	-0.331	0.000	0.000	0.000
68	A	131	ASP	-1	-0.859	-0.938	32.613	-8.893	-8.893	0.000	0.000	0.000
69	A	132	LYS	1	0.899	0.954	31.253	9.768	9.768	0.000	0.000	0.000
70	A	133	GLU	-1	-0.942	-0.983	32.223	-9.317	-9.317	0.000	0.000	0.000
71	A	134	ALA	0	-0.049	-0.020	31.809	-0.092	-0.092	0.000	0.000	0.000
72	A	135	LEU	0	-0.022	0.001	26.063	-0.326	-0.326	0.000	0.000	0.000
73	A	136	LYS	1	0.968	0.986	26.141	11.381	11.381	0.000	0.000	0.000
74	A	137	ASP	-1	-0.860	-0.910	27.264	-10.892	-10.892	0.000	0.000	0.000
75	A	138	GLU	-1	-0.945	-0.990	22.650	-13.844	-13.844	0.000	0.000	0.000
76	A	139	TYR	0	-0.039	-0.007	18.170	-0.208	-0.208	0.000	0.000	0.000
77	A	140	ASP	-1	-0.833	-0.930	21.705	-12.460	-12.460	0.000	0.000	0.000
78	A	141	ASP	-1	-0.922	-0.965	22.190	-12.680	-12.680	0.000	0.000	0.000
79	A	142	LEU	0	-0.087	-0.065	19.121	-0.447	-0.447	0.000	0.000	0.000
80	A	143	SER	0	0.012	0.007	23.016	-0.035	-0.035	0.000	0.000	0.000
81	A	144	ASP	-1	-0.859	-0.918	24.563	-11.149	-11.149	0.000	0.000	0.000
82	A	145	LEU	0	-0.055	0.001	22.978	0.478	0.478	0.000	0.000	0.000
83	A	146	THR	0	0.004	-0.019	26.237	-0.143	-0.143	0.000	0.000	0.000
84	A	147	ALA	0	0.029	0.003	25.989	-0.292	-0.292	0.000	0.000	0.000
85	A	148	ALA	0	0.030	0.017	26.076	-0.331	-0.331	0.000	0.000	0.000
86	A	149	GLN	0	0.043	0.048	26.874	-0.165	-0.165	0.000	0.000	0.000
87	A	150	GLN	0	0.034	0.012	19.762	-0.201	-0.201	0.000	0.000	0.000
88	A	151	GLU	-1	-0.909	-0.961	22.083	-14.675	-14.675	0.000	0.000	0.000
89	A	152	THR	0	-0.018	-0.011	23.487	-0.141	-0.141	0.000	0.000	0.000
90	A	153	LEU	0	-0.044	-0.018	19.598	-0.168	-0.168	0.000	0.000	0.000
91	A	154	SER	0	0.023	0.022	19.061	-1.002	-1.002	0.000	0.000	0.000
92	A	155	ASP	-1	-0.888	-0.937	19.907	-13.555	-13.555	0.000	0.000	0.000
93	A	156	TRP	0	-0.051	-0.038	22.373	-0.050	-0.050	0.000	0.000	0.000
94	A	157	GLU	-1	-0.800	-0.877	14.393	-21.670	-21.670	0.000	0.000	0.000
95	A	158	SER	0	-0.017	-0.001	17.951	-0.881	-0.881	0.000	0.000	0.000
96	A	159	GLN	0	-0.038	-0.026	19.096	0.092	0.092	0.000	0.000	0.000
97	A	160	PHE	0	-0.029	-0.036	19.643	0.405	0.405	0.000	0.000	0.000
98	A	161	THR	0	-0.036	-0.031	14.500	-0.803	-0.803	0.000	0.000	0.000
99	A	162	PHE	0	-0.075	-0.020	17.249	0.026	0.026	0.000	0.000	0.000
100	A	163	LYS	1	0.895	0.961	20.039	12.024	12.024	0.000	0.000	0.000
101	A	164	TYR	0	-0.094	-0.052	20.465	1.072	1.072	0.000	0.000	0.000
102	A	165	HIS	0	0.036	0.025	17.287	-0.958	-0.958	0.000	0.000	0.000
103	A	166	HIS	0	-0.040	-0.018	9.656	0.350	0.350	0.000	0.000	0.000
104	A	167	VAL	0	-0.047	-0.035	13.168	-0.627	-0.627	0.000	0.000	0.000
105	A	168	GLY	0	0.053	0.037	10.126	-1.595	-1.595	0.000	0.000	0.000
106	A	169	LYS	1	0.843	0.936	6.082	42.329	42.329	0.000	0.000	0.000
107	A	170	LEU	0	0.009	0.005	11.146	0.897	0.897	0.000	0.000	0.000
108	A	171	LEU	0	-0.064	-0.033	11.388	-1.748	-1.748	0.000	0.000	0.000
109	A	172	LYS	1	0.904	0.934	13.888	18.816	18.816	0.000	0.000	0.000
110	A	173	GLU	-2	-1.830	-1.910	15.929	-32.466	-32.466	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:64:GLY)