FMO DATABASE

FMODB ID: JR6J9

Calculation Name: 2MDP-A-Other549

Preferred Name: Fusion glycoprotein F0

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2MDP

Chain ID: A

ChEMBL ID: CHEMBL3856166

UniProt ID: P03420

Base Structure: SolutionNMR

Registration Date: 2025-10-12

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	85
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-579716.105954
FMO2-HF: Nuclear repulsion	543332.863884
FMO2-HF: Total energy	-36383.24207
FMO2-MP2: Total energy	-36486.939076

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:1:MET)

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

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.
-87.824	-85.77	6.972	-3.487	-5.54	-0.019

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.876 / q_NPA : 0.939

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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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	3	ARG	1	0.952	0.973	3.498	27.484	29.129	-0.016	-0.940	-0.689	0.000
28	A	28	TYR	0	-0.036	-0.029	3.811	2.534	2.939	0.000	-0.131	-0.274	-0.001
32	A	32	TYR	0	-0.039	-0.019	2.609	-2.245	-2.241	6.988	-2.416	-4.577	-0.018
4	A	4	LEU	0	0.086	0.062	6.349	3.367	3.367	0.000	0.000	0.000	0.000
5	A	5	TYR	0	0.006	-0.017	9.252	1.418	1.418	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.069	0.036	12.975	0.437	0.437	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.046	0.021	15.873	-0.173	-0.173	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.054	0.025	16.854	-0.159	-0.159	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.003	0.007	11.008	-0.403	-0.403	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.039	-0.014	14.821	-0.687	-0.687	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.035	0.007	17.367	-0.121	-0.121	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.040	0.025	9.604	-0.152	-0.152	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.834	0.907	10.311	24.489	24.489	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.008	0.018	14.055	-0.393	-0.393	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.018	0.020	14.778	0.683	0.683	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.027	-0.037	10.319	-0.796	-0.796	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.040	-0.029	13.098	-0.282	-0.282	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.927	0.963	15.904	15.892	15.892	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.020	0.026	11.008	0.479	0.479	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.025	0.012	14.235	0.378	0.378	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.061	-0.036	15.747	1.161	1.161	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.042	-0.011	18.088	0.904	0.904	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.851	-0.879	17.464	-16.418	-16.418	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.019	0.024	14.045	-0.066	-0.066	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.021	-0.008	10.507	-1.290	-1.290	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.005	-0.006	9.152	1.305	1.305	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.069	-0.024	5.680	-5.825	-5.825	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.921	-0.960	5.233	-43.340	-43.340	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.827	-0.930	5.758	-26.705	-26.705	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.072	-0.027	6.037	-2.310	-2.310	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.779	-0.880	6.760	-18.468	-18.468	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.005	0.007	10.096	0.042	0.042	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.034	-0.026	12.596	0.125	0.125	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.048	-0.053	14.950	0.621	0.621	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.896	0.965	13.283	17.097	17.097	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.911	0.959	14.078	15.822	15.822	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.864	-0.929	13.221	-19.331	-19.331	0.000	0.000	0.000	0.000
40	A	40	CYS	0	-0.079	-0.038	12.511	0.954	0.954	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.041	0.037	10.724	-1.995	-1.995	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.836	0.916	8.888	26.361	26.361	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.003	-0.003	9.828	-3.769	-3.769	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.945	0.989	8.868	29.409	29.409	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.018	0.010	10.873	-2.521	-2.521	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.932	-0.977	11.096	-26.090	-26.090	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.772	-0.885	14.134	-17.644	-17.644	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.740	0.834	14.284	15.838	15.838	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.072	-0.032	15.374	-0.335	-0.335	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.034	0.011	16.493	0.178	0.178	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.052	-0.017	17.470	0.373	0.373	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.007	0.004	16.192	-0.838	-0.838	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.041	-0.017	16.439	1.037	1.037	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.846	-0.927	16.502	-15.514	-15.514	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.129	-0.093	13.515	-2.048	-2.048	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.049	0.040	14.873	1.426	1.426	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.033	-0.036	13.990	-2.049	-2.049	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.010	0.011	14.381	1.296	1.296	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.007	-0.017	16.106	-0.698	-0.698	0.000	0.000	0.000	0.000
60	A	60	HIS	0	-0.018	-0.008	18.689	0.393	0.393	0.000	0.000	0.000	0.000
61	A	61	HIS	0	-0.026	-0.009	21.810	0.072	0.072	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.847	-0.931	20.971	-13.751	-13.751	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.888	-0.955	16.780	-15.323	-15.323	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.957	-0.975	18.031	-14.331	-14.331	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.049	0.017	20.147	-0.243	-0.243	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.016	0.007	15.025	-0.314	-0.314	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.018	-0.017	11.699	-0.996	-0.996	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.060	-0.015	16.450	-0.116	-0.116	0.000	0.000	0.000	0.000
69	A	69	MET	0	0.031	0.010	19.031	0.123	0.123	0.000	0.000	0.000	0.000
70	A	70	CYS	0	-0.077	-0.028	13.771	-0.666	-0.666	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.063	-0.043	15.746	-0.671	-0.671	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.926	-0.954	17.035	-13.647	-13.647	0.000	0.000	0.000	0.000
73	A	73	TRP	0	0.050	0.021	15.085	-0.403	-0.403	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.020	-0.014	12.607	-0.257	-0.257	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.062	-0.031	17.128	0.788	0.788	0.000	0.000	0.000	0.000
76	A	76	HIS	0	0.001	0.000	20.147	0.973	0.973	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.008	0.005	17.540	0.207	0.207	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.036	-0.038	15.613	0.164	0.164	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.887	-0.938	21.713	-11.139	-11.139	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.007	-0.014	24.415	0.343	0.343	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.030	-0.011	20.066	0.146	0.146	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.870	0.932	22.504	13.429	13.429	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.931	-0.945	26.317	-9.821	-9.821	0.000	0.000	0.000	0.000
84	A	84	TRP	0	-0.099	-0.055	26.890	0.326	0.326	0.000	0.000	0.000	0.000
85	A	85	LYS	0	0.025	0.030	26.857	-1.555	-1.555	0.000	0.000	0.000	0.000

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