FMO DATABASE

FMODB ID: RQ4M8

Calculation Name: 1EGO-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EGO

Chain ID: A

ChEMBL ID:

UniProt ID: P68688

Base Structure: SolutionNMR

Registration Date: 2025-09-02

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	84
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-589355.932158
FMO2-HF: Nuclear repulsion	555186.616553
FMO2-HF: Total energy	-34169.315605
FMO2-MP2: Total energy	-34268.636203

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.
-311.857	-300.506	32.276	-22.092	-21.535	-0.235

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 : 0.730 / q_NPA : 0.867

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	A	3	THR	0	0.030	0.022	3.857	4.756	6.136	-0.013	-0.575	-0.792	0.000
29	A	30	ASP	-1	-0.902	-0.953	1.957	-135.771	-134.148	15.054	-9.552	-7.125	-0.104
30	A	31	PHE	0	-0.021	-0.015	1.813	-39.944	-39.813	10.738	-6.444	-4.425	-0.074
31	A	32	GLN	0	0.025	0.021	3.790	14.322	14.901	0.001	-0.170	-0.409	0.000
32	A	33	TYR	0	-0.044	-0.035	5.726	-3.411	-3.484	-0.001	-0.015	0.090	0.000
63	A	64	VAL	0	0.038	0.017	2.210	-1.441	-1.482	1.657	-0.345	-1.272	0.000
64	A	65	ASP	-1	-0.782	-0.898	2.629	-84.877	-78.461	3.903	-4.716	-5.604	-0.059
65	A	66	GLN	0	-0.011	-0.017	4.953	5.301	5.381	-0.001	-0.004	-0.075	0.000
66	A	67	GLN	0	-0.021	0.020	4.772	0.759	0.873	-0.001	0.000	-0.112	0.000
77	A	78	TRP	0	0.075	0.037	2.571	-1.262	-0.663	0.271	-0.095	-0.776	0.001
82	A	83	LEU	0	-0.049	-0.014	3.261	-3.092	-2.549	0.668	-0.176	-1.035	0.001
4	A	4	VAL	0	-0.029	-0.015	6.025	2.046	2.046	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.010	0.014	9.601	1.301	1.301	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.021	0.017	12.142	0.971	0.971	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.046	-0.020	15.777	0.846	0.846	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.814	0.862	18.402	12.897	12.897	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.041	0.009	21.131	-0.223	-0.223	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.005	-0.003	22.308	0.584	0.584	0.000	0.000	0.000	0.000
11	A	11	CYS	0	-0.043	0.037	17.555	-0.407	-0.407	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.029	0.000	21.762	-0.622	-0.622	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.039	0.016	18.467	-0.368	-0.368	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.013	0.014	17.033	-0.863	-0.863	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.883	0.944	16.817	15.377	15.377	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.028	0.010	13.253	-0.680	-0.680	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.841	0.918	12.551	16.474	16.474	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.859	-0.943	13.289	-17.150	-17.150	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.028	0.006	10.973	-0.136	-0.136	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.056	0.024	8.723	-1.356	-1.356	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.835	-0.892	9.224	-21.049	-21.049	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.768	0.868	11.396	22.165	22.165	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.019	0.004	6.841	0.077	0.077	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.012	-0.028	7.810	-2.662	-2.662	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.125	-0.057	8.842	0.494	0.494	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.866	-0.923	10.094	-19.517	-19.517	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.822	0.880	5.699	28.458	28.458	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.894	-0.922	6.172	-35.099	-35.099	0.000	0.000	0.000	0.000
33	A	34	GLN	0	-0.016	-0.003	8.397	1.904	1.904	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.015	-0.016	11.154	0.565	0.565	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.035	0.028	14.033	0.462	0.462	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.757	-0.843	16.250	-13.121	-13.121	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.054	0.026	18.947	0.476	0.476	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.757	0.851	21.055	12.611	12.611	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.025	-0.005	22.304	0.525	0.525	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.893	-0.962	17.701	-17.333	-17.333	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.037	-0.003	21.977	0.282	0.282	0.000	0.000	0.000	0.000
42	A	43	ILE	0	0.003	0.008	18.589	0.140	0.140	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.039	-0.048	23.059	0.600	0.600	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.795	0.879	23.917	10.442	10.442	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.743	-0.867	22.954	-11.300	-11.300	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.802	-0.867	20.985	-13.140	-13.140	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.008	0.004	17.605	-0.716	-0.716	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.011	-0.007	18.567	-0.317	-0.317	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.053	-0.019	19.935	-0.600	-0.600	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.832	0.910	12.017	21.177	21.177	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.014	-0.003	14.428	-1.445	-1.445	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.030	0.009	15.691	-0.099	-0.099	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.727	0.869	17.874	14.156	14.156	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.057	0.033	18.657	0.681	0.681	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.021	0.002	21.590	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.807	-0.914	18.138	-14.622	-14.622	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.051	-0.042	22.592	0.275	0.275	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.006	0.012	20.169	-0.306	-0.306	0.000	0.000	0.000	0.000
59	A	60	PRO	0	-0.028	-0.024	16.759	0.641	0.641	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.001	-0.013	14.864	1.229	1.229	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.044	-0.007	8.860	-0.375	-0.375	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.007	-0.002	8.781	1.221	1.221	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.027	-0.018	8.172	-0.899	-0.899	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.028	-0.001	6.270	-0.142	-0.142	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.038	0.012	10.250	1.291	1.291	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.058	0.038	13.963	-0.479	-0.479	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.047	-0.057	14.499	-0.233	-0.233	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.027	-0.007	14.464	-0.634	-0.634	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.740	-0.859	12.680	-17.781	-17.781	0.000	0.000	0.000	0.000
74	A	75	PHE	0	0.016	-0.005	7.095	-0.265	-0.265	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.019	-0.017	10.392	-0.961	-0.961	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.008	-0.002	12.536	-0.185	-0.185	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.015	0.004	7.509	-1.252	-1.252	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.781	0.898	8.555	17.886	17.886	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.919	-0.975	9.974	-18.094	-18.094	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.100	-0.060	5.266	-0.282	-0.282	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.849	-0.903	7.048	-24.596	-24.596	0.000	0.000	0.000	0.000
84	A	85	ALA	-1	-0.873	-0.907	10.753	-16.055	-16.055	0.000	0.000	0.000	0.000

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