FMO DATABASE

FMODB ID: LR329

Calculation Name: 1IFR-A-Xray549

Preferred Name: Prelamin-A/C

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1IFR

Chain ID: A

ChEMBL ID: CHEMBL1293235

UniProt ID: P02545

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	113
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-905874.753495
FMO2-HF: Nuclear repulsion	862106.180934
FMO2-HF: Total energy	-43768.572561
FMO2-MP2: Total energy	-43896.696978

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:432:GLY)

Summations of interaction energy for fragment #1(A:432: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.
6.411	8.408	6.284	-4.604	-3.68	-0.037

Interaction energy analysis for fragmet #1(A:432:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.899 / q_NPA : 0.943

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	434	HIS	0	-0.004	-0.010	3.840	0.721	1.333	-0.002	-0.240	-0.370	0.000
110	A	541	ARG	1	0.893	0.941	3.105	54.247	54.619	0.003	-0.116	-0.260	0.000
111	A	542	LYS	1	0.897	0.950	4.105	38.179	38.352	-0.001	-0.066	-0.107	0.000
112	A	543	LEU	0	-0.034	-0.005	2.124	-30.570	-29.746	6.282	-4.132	-2.975	-0.037
113	A	544	VAL	-1	-0.856	-0.927	3.775	-32.427	-32.411	0.002	-0.050	0.032	0.000
4	A	435	ARG	1	0.878	0.940	6.665	25.435	25.435	0.000	0.000	0.000	0.000
5	A	436	THR	0	-0.025	-0.030	10.505	-0.082	-0.082	0.000	0.000	0.000	0.000
6	A	437	SER	0	-0.046	-0.028	13.138	0.761	0.761	0.000	0.000	0.000	0.000
7	A	438	GLY	0	0.059	0.029	16.910	0.228	0.228	0.000	0.000	0.000	0.000
8	A	439	ARG	1	0.808	0.870	18.018	12.280	12.280	0.000	0.000	0.000	0.000
9	A	440	VAL	0	-0.023	-0.012	15.605	-0.369	-0.369	0.000	0.000	0.000	0.000
10	A	441	ALA	0	0.020	0.009	10.947	-0.407	-0.407	0.000	0.000	0.000	0.000
11	A	442	VAL	0	0.037	0.011	8.514	1.472	1.472	0.000	0.000	0.000	0.000
12	A	443	GLU	-1	-0.855	-0.914	8.186	-28.625	-28.625	0.000	0.000	0.000	0.000
13	A	444	GLU	-1	-0.843	-0.914	6.850	-35.477	-35.477	0.000	0.000	0.000	0.000
14	A	445	VAL	0	-0.028	-0.029	6.312	3.535	3.535	0.000	0.000	0.000	0.000
15	A	446	ASP	-1	-0.781	-0.875	7.563	-27.937	-27.937	0.000	0.000	0.000	0.000
16	A	447	GLU	-1	-0.889	-0.950	6.761	-37.998	-37.998	0.000	0.000	0.000	0.000
17	A	448	GLU	-1	-0.834	-0.900	10.243	-17.035	-17.035	0.000	0.000	0.000	0.000
18	A	449	GLY	0	-0.026	-0.007	12.722	1.583	1.583	0.000	0.000	0.000	0.000
19	A	450	LYS	1	0.871	0.920	14.102	18.800	18.800	0.000	0.000	0.000	0.000
20	A	451	PHE	0	-0.038	-0.029	11.231	1.199	1.199	0.000	0.000	0.000	0.000
21	A	452	VAL	0	0.009	0.014	11.053	-2.329	-2.329	0.000	0.000	0.000	0.000
22	A	453	ARG	1	0.780	0.877	10.519	27.652	27.652	0.000	0.000	0.000	0.000
23	A	454	LEU	0	-0.023	-0.011	11.334	-2.287	-2.287	0.000	0.000	0.000	0.000
24	A	455	ARG	1	0.878	0.925	13.646	20.771	20.771	0.000	0.000	0.000	0.000
25	A	456	ASN	0	-0.035	-0.005	15.103	-0.968	-0.968	0.000	0.000	0.000	0.000
26	A	457	LYS	1	0.911	0.959	12.558	21.831	21.831	0.000	0.000	0.000	0.000
27	A	458	SER	0	-0.008	-0.011	17.216	0.412	0.412	0.000	0.000	0.000	0.000
28	A	459	ASN	0	0.045	0.005	20.882	-0.372	-0.372	0.000	0.000	0.000	0.000
29	A	460	GLU	-1	-0.810	-0.873	23.792	-11.687	-11.687	0.000	0.000	0.000	0.000
30	A	461	ASP	-1	-0.801	-0.903	23.771	-12.414	-12.414	0.000	0.000	0.000	0.000
31	A	462	GLN	0	-0.007	-0.008	21.071	0.039	0.039	0.000	0.000	0.000	0.000
32	A	463	SER	0	-0.005	0.002	23.941	-0.205	-0.205	0.000	0.000	0.000	0.000
33	A	464	MET	0	0.007	-0.006	18.414	-0.408	-0.408	0.000	0.000	0.000	0.000
34	A	465	GLY	0	0.006	0.017	23.915	-0.152	-0.152	0.000	0.000	0.000	0.000
35	A	466	ASN	0	-0.015	-0.024	26.104	0.065	0.065	0.000	0.000	0.000	0.000
36	A	467	TRP	0	0.014	0.030	18.909	-0.388	-0.388	0.000	0.000	0.000	0.000
37	A	468	GLN	0	-0.018	-0.022	19.531	0.100	0.100	0.000	0.000	0.000	0.000
38	A	469	ILE	0	0.012	0.013	13.901	-0.613	-0.613	0.000	0.000	0.000	0.000
39	A	470	LYS	1	0.887	0.953	15.121	16.375	16.375	0.000	0.000	0.000	0.000
40	A	471	ARG	1	0.836	0.913	10.887	24.115	24.115	0.000	0.000	0.000	0.000
41	A	472	GLN	0	-0.047	-0.040	12.053	1.744	1.744	0.000	0.000	0.000	0.000
42	A	473	ASN	0	0.009	-0.003	11.268	-4.081	-4.081	0.000	0.000	0.000	0.000
43	A	474	GLY	0	0.064	0.030	11.993	1.343	1.343	0.000	0.000	0.000	0.000
44	A	475	ASP	-1	-0.925	-0.957	13.790	-17.804	-17.804	0.000	0.000	0.000	0.000
45	A	476	ASP	-1	-0.908	-0.942	16.556	-15.884	-15.884	0.000	0.000	0.000	0.000
46	A	477	PRO	0	-0.024	-0.023	18.073	-0.271	-0.271	0.000	0.000	0.000	0.000
47	A	478	LEU	0	-0.025	0.002	16.954	-0.370	-0.370	0.000	0.000	0.000	0.000
48	A	479	LEU	0	0.034	0.033	16.632	0.917	0.917	0.000	0.000	0.000	0.000
49	A	480	THR	0	-0.078	-0.060	17.332	-0.670	-0.670	0.000	0.000	0.000	0.000
50	A	481	TYR	0	0.037	0.035	18.168	0.904	0.904	0.000	0.000	0.000	0.000
51	A	482	ARG	1	0.946	0.955	20.060	12.147	12.147	0.000	0.000	0.000	0.000
52	A	483	PHE	0	0.029	0.016	18.287	0.040	0.040	0.000	0.000	0.000	0.000
53	A	484	PRO	0	0.015	0.006	23.436	0.444	0.444	0.000	0.000	0.000	0.000
54	A	485	PRO	0	0.044	0.025	27.044	-0.213	-0.213	0.000	0.000	0.000	0.000
55	A	486	LYS	1	0.931	0.959	29.316	10.100	10.100	0.000	0.000	0.000	0.000
56	A	487	PHE	0	0.036	0.013	21.337	0.191	0.191	0.000	0.000	0.000	0.000
57	A	488	THR	0	-0.025	-0.025	25.024	0.277	0.277	0.000	0.000	0.000	0.000
58	A	489	LEU	0	0.002	0.027	17.763	0.120	0.120	0.000	0.000	0.000	0.000
59	A	490	LYS	1	0.921	0.962	22.398	11.285	11.285	0.000	0.000	0.000	0.000
60	A	491	ALA	0	0.020	0.011	21.947	-0.727	-0.727	0.000	0.000	0.000	0.000
61	A	492	GLY	0	0.011	0.017	19.705	0.286	0.286	0.000	0.000	0.000	0.000
62	A	493	GLN	0	-0.021	-0.004	18.897	-0.951	-0.951	0.000	0.000	0.000	0.000
63	A	494	VAL	0	0.010	-0.006	14.917	-0.698	-0.698	0.000	0.000	0.000	0.000
64	A	495	VAL	0	-0.015	-0.011	16.580	1.104	1.104	0.000	0.000	0.000	0.000
65	A	496	THR	0	-0.005	0.001	15.084	-2.011	-2.011	0.000	0.000	0.000	0.000
66	A	497	ILE	0	-0.042	-0.011	15.899	1.234	1.234	0.000	0.000	0.000	0.000
67	A	498	TRP	0	0.028	-0.016	16.487	-1.502	-1.502	0.000	0.000	0.000	0.000
68	A	499	ALA	0	-0.011	0.005	18.104	0.687	0.687	0.000	0.000	0.000	0.000
69	A	500	ALA	0	-0.024	-0.025	19.814	0.254	0.254	0.000	0.000	0.000	0.000
70	A	501	GLY	0	0.004	0.003	22.268	0.478	0.478	0.000	0.000	0.000	0.000
71	A	502	ALA	0	-0.048	-0.020	19.467	-0.087	-0.087	0.000	0.000	0.000	0.000
72	A	503	GLY	0	-0.005	0.009	21.065	-0.092	-0.092	0.000	0.000	0.000	0.000
73	A	504	ALA	0	0.000	0.016	21.048	0.343	0.343	0.000	0.000	0.000	0.000
74	A	505	THR	0	-0.006	-0.015	23.184	0.540	0.540	0.000	0.000	0.000	0.000
75	A	506	HIS	0	-0.019	-0.009	24.740	-0.705	-0.705	0.000	0.000	0.000	0.000
76	A	507	SER	0	0.040	0.019	24.980	0.744	0.744	0.000	0.000	0.000	0.000
77	A	508	PRO	0	-0.026	0.015	25.018	-0.428	-0.428	0.000	0.000	0.000	0.000
78	A	509	PRO	0	-0.016	-0.031	24.245	0.415	0.415	0.000	0.000	0.000	0.000
79	A	510	THR	0	0.003	-0.025	21.423	-0.311	-0.311	0.000	0.000	0.000	0.000
80	A	511	ASP	-1	-0.786	-0.859	20.101	-16.195	-16.195	0.000	0.000	0.000	0.000
81	A	512	LEU	0	-0.049	-0.026	20.722	0.850	0.850	0.000	0.000	0.000	0.000
82	A	513	VAL	0	0.024	0.010	20.978	-0.674	-0.674	0.000	0.000	0.000	0.000
83	A	514	TRP	0	0.026	0.000	17.139	0.750	0.750	0.000	0.000	0.000	0.000
84	A	515	LYS	1	0.914	0.933	22.503	10.948	10.948	0.000	0.000	0.000	0.000
85	A	516	ALA	0	-0.023	0.001	24.197	0.376	0.376	0.000	0.000	0.000	0.000
86	A	517	GLN	0	0.028	0.026	20.348	0.001	0.001	0.000	0.000	0.000	0.000
87	A	518	ASN	0	0.015	0.006	21.952	-0.174	-0.174	0.000	0.000	0.000	0.000
88	A	519	THR	0	0.024	0.004	17.044	-0.506	-0.506	0.000	0.000	0.000	0.000
89	A	520	TRP	0	-0.044	-0.034	13.702	0.229	0.229	0.000	0.000	0.000	0.000
90	A	521	GLY	0	0.012	0.017	14.723	-0.294	-0.294	0.000	0.000	0.000	0.000
91	A	522	CYS	0	-0.022	-0.016	12.379	-1.309	-1.309	0.000	0.000	0.000	0.000
92	A	523	GLY	0	0.048	0.016	11.860	1.500	1.500	0.000	0.000	0.000	0.000
93	A	524	ASN	0	0.003	0.006	9.963	-0.892	-0.892	0.000	0.000	0.000	0.000
94	A	525	SER	0	0.014	0.008	7.971	-2.752	-2.752	0.000	0.000	0.000	0.000
95	A	526	LEU	0	0.007	0.029	7.131	2.986	2.986	0.000	0.000	0.000	0.000
96	A	527	ARG	1	0.814	0.877	6.526	19.372	19.372	0.000	0.000	0.000	0.000
97	A	528	THR	0	0.042	0.018	8.035	3.956	3.956	0.000	0.000	0.000	0.000
98	A	529	ALA	0	-0.027	-0.021	9.432	-2.429	-2.429	0.000	0.000	0.000	0.000
99	A	530	LEU	0	-0.014	0.004	12.220	1.453	1.453	0.000	0.000	0.000	0.000
100	A	531	ILE	0	-0.019	-0.015	14.978	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	532	ASN	0	0.026	-0.007	18.300	0.461	0.461	0.000	0.000	0.000	0.000
102	A	533	SER	0	-0.018	-0.022	21.571	-0.048	-0.048	0.000	0.000	0.000	0.000
103	A	534	THR	0	-0.024	-0.005	24.563	0.653	0.653	0.000	0.000	0.000	0.000
104	A	535	GLY	0	-0.019	0.002	22.492	0.199	0.199	0.000	0.000	0.000	0.000
105	A	536	GLU	-1	-0.834	-0.900	20.967	-13.687	-13.687	0.000	0.000	0.000	0.000
106	A	537	GLU	-1	-0.786	-0.861	13.169	-23.471	-23.471	0.000	0.000	0.000	0.000
107	A	538	VAL	0	0.017	0.022	16.708	-0.152	-0.152	0.000	0.000	0.000	0.000
108	A	539	ALA	0	-0.009	-0.001	12.172	-0.692	-0.692	0.000	0.000	0.000	0.000
109	A	540	MET	0	-0.075	-0.010	6.900	0.164	0.164	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:432:GLY)