FMO DATABASE

FMODB ID: 4GVNN

Calculation Name: 1EF1-C-Xray549

Preferred Name: Moesin

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EF1

Chain ID: C

ChEMBL ID: CHEMBL4295733

UniProt ID: P26038

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	90
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-509665.092303
FMO2-HF: Nuclear repulsion	472410.060479
FMO2-HF: Total energy	-37255.031823
FMO2-MP2: Total energy	-37361.293564

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(C:488:ALA)

Summations of interaction energy for fragment #1(C:488:ALA)

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.
0.82899999999999	2.403	-0.011	-0.762	-0.801	-0.002

Interaction energy analysis for fragmet #1(C:488:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.825 / q_NPA : 0.903

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	C	490	ALA	0	0.009	0.001	3.827	1.855	3.429	-0.011	-0.762	-0.801	-0.002
4	C	491	SER	0	-0.027	-0.022	6.493	1.513	1.513	0.000	0.000	0.000	0.000
5	C	492	ALA	0	-0.002	-0.002	10.289	0.414	0.414	0.000	0.000	0.000	0.000
6	C	493	ASP	-1	-0.832	-0.877	13.531	-17.253	-17.253	0.000	0.000	0.000	0.000
7	C	494	LEU	0	-0.041	-0.027	16.887	0.324	0.324	0.000	0.000	0.000	0.000
8	C	495	ARG	1	0.856	0.911	19.620	15.077	15.077	0.000	0.000	0.000	0.000
9	C	496	ALA	0	-0.002	0.000	23.219	-0.172	-0.172	0.000	0.000	0.000	0.000
10	C	497	ASP	-1	-0.882	-0.943	23.179	-12.398	-12.398	0.000	0.000	0.000	0.000
11	C	498	ALA	0	-0.048	-0.027	26.424	0.086	0.086	0.000	0.000	0.000	0.000
12	C	499	MET	0	0.030	0.015	27.459	0.303	0.303	0.000	0.000	0.000	0.000
13	C	500	ALA	0	-0.030	-0.003	30.906	0.238	0.238	0.000	0.000	0.000	0.000
14	C	501	LYS	1	0.922	0.938	34.537	7.816	7.816	0.000	0.000	0.000	0.000
15	C	502	ASP	-1	-0.853	-0.921	37.511	-7.086	-7.086	0.000	0.000	0.000	0.000
16	C	503	ARG	1	0.869	0.901	41.300	6.617	6.617	0.000	0.000	0.000	0.000
17	C	504	SER	0	-0.020	-0.003	38.449	0.029	0.029	0.000	0.000	0.000	0.000
18	C	505	GLU	-1	-0.838	-0.923	40.373	-7.108	-7.108	0.000	0.000	0.000	0.000
19	C	506	GLU	-1	-0.786	-0.864	42.818	-6.641	-6.641	0.000	0.000	0.000	0.000
20	C	507	GLU	-1	-0.860	-0.918	39.366	-7.312	-7.312	0.000	0.000	0.000	0.000
21	C	508	ARG	1	0.866	0.959	39.650	7.268	7.268	0.000	0.000	0.000	0.000
22	C	509	THR	0	0.079	0.051	38.128	0.139	0.139	0.000	0.000	0.000	0.000
23	C	510	THR	0	-0.053	-0.043	41.072	-0.021	-0.021	0.000	0.000	0.000	0.000
24	C	511	GLU	-1	-0.840	-0.923	39.287	-8.048	-8.048	0.000	0.000	0.000	0.000
25	C	512	ALA	0	-0.031	-0.035	40.868	-0.126	-0.126	0.000	0.000	0.000	0.000
26	C	513	GLU	-1	-0.845	-0.916	40.582	-7.308	-7.308	0.000	0.000	0.000	0.000
27	C	514	LYS	1	0.867	0.940	36.224	7.856	7.856	0.000	0.000	0.000	0.000
28	C	515	ASN	0	-0.049	-0.026	36.674	-0.185	-0.185	0.000	0.000	0.000	0.000
29	C	516	GLU	-1	-0.840	-0.924	38.247	-7.765	-7.765	0.000	0.000	0.000	0.000
30	C	517	ARG	1	0.961	0.982	39.581	7.705	7.705	0.000	0.000	0.000	0.000
31	C	518	VAL	0	-0.013	-0.006	41.311	0.209	0.209	0.000	0.000	0.000	0.000
32	C	519	GLN	0	0.035	0.024	41.859	0.097	0.097	0.000	0.000	0.000	0.000
33	C	520	LYS	1	0.916	0.958	43.773	6.814	6.814	0.000	0.000	0.000	0.000
34	C	521	HIS	0	0.001	-0.009	44.609	0.215	0.215	0.000	0.000	0.000	0.000
35	C	522	LEU	0	0.037	0.025	46.961	0.157	0.157	0.000	0.000	0.000	0.000
36	C	523	LYS	1	0.918	0.976	48.216	6.269	6.269	0.000	0.000	0.000	0.000
37	C	524	ALA	0	-0.010	0.011	49.650	0.112	0.112	0.000	0.000	0.000	0.000
38	C	525	LEU	0	0.078	0.030	50.735	0.120	0.120	0.000	0.000	0.000	0.000
39	C	526	THR	0	-0.075	-0.060	52.689	0.105	0.105	0.000	0.000	0.000	0.000
40	C	527	SER	0	-0.035	-0.022	53.648	0.119	0.119	0.000	0.000	0.000	0.000
41	C	528	GLU	-1	-0.950	-0.982	53.184	-5.759	-5.759	0.000	0.000	0.000	0.000
42	C	529	LEU	0	-0.009	-0.007	56.593	0.106	0.106	0.000	0.000	0.000	0.000
43	C	530	ALA	0	-0.008	0.005	58.944	0.102	0.102	0.000	0.000	0.000	0.000
44	C	531	ASN	0	-0.049	-0.030	60.780	0.060	0.060	0.000	0.000	0.000	0.000
45	C	532	ALA	0	0.009	0.008	62.582	0.079	0.079	0.000	0.000	0.000	0.000
46	C	533	ARG	1	0.784	0.894	61.778	5.031	5.031	0.000	0.000	0.000	0.000
47	C	534	ASP	-1	-0.738	-0.829	64.599	-4.421	-4.421	0.000	0.000	0.000	0.000
48	C	535	GLU	-1	-0.825	-0.915	64.415	-4.896	-4.896	0.000	0.000	0.000	0.000
49	C	536	SER	0	-0.073	-0.051	67.820	0.019	0.019	0.000	0.000	0.000	0.000
50	C	537	LYS	1	0.839	0.915	68.145	4.443	4.443	0.000	0.000	0.000	0.000
51	C	538	LYS	1	0.838	0.906	65.060	4.660	4.660	0.000	0.000	0.000	0.000
52	C	539	THR	0	-0.005	-0.026	64.214	0.055	0.055	0.000	0.000	0.000	0.000
53	C	540	ALA	0	0.061	0.012	65.584	-0.029	-0.029	0.000	0.000	0.000	0.000
54	C	541	ASN	0	0.031	0.008	60.932	-0.021	-0.021	0.000	0.000	0.000	0.000
55	C	542	ASP	-1	-0.792	-0.854	60.686	-5.117	-5.117	0.000	0.000	0.000	0.000
56	C	543	MET	0	-0.004	-0.001	60.986	-0.056	-0.056	0.000	0.000	0.000	0.000
57	C	544	ILE	0	0.022	0.018	59.373	-0.048	-0.048	0.000	0.000	0.000	0.000
58	C	545	HIS	0	-0.019	-0.007	53.220	-0.073	-0.073	0.000	0.000	0.000	0.000
59	C	546	ALA	0	0.004	-0.004	56.886	-0.092	-0.092	0.000	0.000	0.000	0.000
60	C	547	GLU	-1	-0.755	-0.843	58.073	-5.220	-5.220	0.000	0.000	0.000	0.000
61	C	548	ASN	0	0.005	-0.007	54.936	-0.038	-0.038	0.000	0.000	0.000	0.000
62	C	549	MET	0	-0.015	-0.005	50.569	-0.135	-0.135	0.000	0.000	0.000	0.000
63	C	550	ARG	1	0.794	0.868	53.776	5.137	5.137	0.000	0.000	0.000	0.000
64	C	551	LEU	0	-0.062	-0.024	55.584	-0.015	-0.015	0.000	0.000	0.000	0.000
65	C	552	GLY	0	-0.011	0.007	51.344	-0.061	-0.061	0.000	0.000	0.000	0.000
66	C	553	ARG	1	0.843	0.921	50.300	5.420	5.420	0.000	0.000	0.000	0.000
67	C	554	ASP	-1	-0.771	-0.882	46.787	-6.676	-6.676	0.000	0.000	0.000	0.000
68	C	555	LYS	1	0.962	0.972	47.938	6.443	6.443	0.000	0.000	0.000	0.000
69	C	556	TYR	0	-0.033	-0.009	44.380	0.065	0.065	0.000	0.000	0.000	0.000
70	C	557	LYS	1	1.018	1.010	46.754	6.529	6.529	0.000	0.000	0.000	0.000
71	C	558	THR	0	-0.033	-0.033	47.949	0.114	0.114	0.000	0.000	0.000	0.000
72	C	559	LEU	0	-0.020	-0.011	47.190	0.075	0.075	0.000	0.000	0.000	0.000
73	C	560	ARG	1	0.873	0.930	43.867	6.994	6.994	0.000	0.000	0.000	0.000
74	C	561	GLN	0	-0.011	-0.004	48.660	-0.003	-0.003	0.000	0.000	0.000	0.000
75	C	562	ILE	0	0.004	-0.005	51.867	0.055	0.055	0.000	0.000	0.000	0.000
76	C	563	ARG	1	0.779	0.866	46.675	6.615	6.615	0.000	0.000	0.000	0.000
77	C	564	GLN	0	-0.060	-0.013	50.133	-0.163	-0.163	0.000	0.000	0.000	0.000
78	C	565	GLY	0	0.068	0.043	52.611	0.105	0.105	0.000	0.000	0.000	0.000
79	C	566	ASN	0	-0.012	-0.007	54.316	-0.043	-0.043	0.000	0.000	0.000	0.000
80	C	567	THR	0	0.038	-0.014	55.636	0.009	0.009	0.000	0.000	0.000	0.000
81	C	568	LYS	1	0.869	0.928	57.705	4.933	4.933	0.000	0.000	0.000	0.000
82	C	569	GLN	0	0.013	0.009	58.098	-0.031	-0.031	0.000	0.000	0.000	0.000
83	C	570	ARG	1	0.920	0.949	54.262	5.808	5.808	0.000	0.000	0.000	0.000
84	C	571	ILE	0	-0.029	0.001	59.953	0.011	0.011	0.000	0.000	0.000	0.000
85	C	572	ASP	-1	-0.834	-0.907	62.836	-4.837	-4.837	0.000	0.000	0.000	0.000
86	C	573	GLU	-1	-0.964	-0.970	60.392	-5.196	-5.196	0.000	0.000	0.000	0.000
87	C	574	PHE	0	-0.038	-0.007	62.712	0.041	0.041	0.000	0.000	0.000	0.000
88	C	575	GLU	-1	-0.939	-0.981	64.547	-4.653	-4.653	0.000	0.000	0.000	0.000
89	C	576	SER	0	-0.158	-0.084	66.755	0.079	0.079	0.000	0.000	0.000	0.000
90	C	577	MET	-1	-0.983	-0.973	63.201	-4.610	-4.610	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:488:ALA)