FMO DATABASE

FMODB ID: G8MM1

Calculation Name: 2LGO-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2LGO

Chain ID: A

ChEMBL ID:

UniProt ID: Q8I6M8

Base Structure: SolutionNMR

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	130
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-985909.684068
FMO2-HF: Nuclear repulsion	936464.972374
FMO2-HF: Total energy	-49444.711695
FMO2-MP2: Total energy	-49589.228715

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.
16.476	20.187	0.289	-1.517	-2.482	-0.01

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 : 0.875 / q_NPA : 0.931

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	3	HIS	0	0.009	0.006	2.935	0.936	4.553	0.290	-1.501	-2.405	-0.010
4	A	4	HIS	0	0.043	0.013	4.561	0.284	0.378	-0.001	-0.016	-0.077	0.000
5	A	5	HIS	0	0.007	0.016	8.307	2.167	2.167	0.000	0.000	0.000	0.000
6	A	6	HIS	0	-0.037	-0.020	10.575	1.338	1.338	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.071	0.017	13.509	0.019	0.019	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.019	0.006	16.681	0.362	0.362	0.000	0.000	0.000	0.000
9	A	9	MET	0	-0.037	-0.016	19.459	0.476	0.476	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.019	0.005	21.348	0.671	0.671	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.052	-0.021	23.020	-0.453	-0.453	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.018	-0.003	22.653	0.307	0.307	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.887	-0.944	26.471	-10.477	-10.477	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.017	-0.017	27.918	-0.203	-0.203	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.024	-0.013	30.381	0.326	0.326	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.057	-0.026	32.108	0.255	0.255	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.079	0.045	31.448	0.129	0.129	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.010	-0.011	31.653	0.358	0.358	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.051	-0.019	31.234	-0.285	-0.285	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.051	0.029	31.097	-0.210	-0.210	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.036	0.010	32.044	0.126	0.126	0.000	0.000	0.000	0.000
22	A	22	MET	0	0.030	0.042	34.205	0.239	0.239	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.028	-0.014	37.733	0.210	0.210	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.024	0.007	39.050	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.037	-0.024	34.713	-0.116	-0.116	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.017	-0.016	35.298	0.188	0.188	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.880	-0.932	30.400	-9.738	-9.738	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.905	0.955	33.237	8.655	8.655	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.942	0.965	27.967	9.869	9.869	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.047	0.029	33.324	0.158	0.158	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.050	-0.024	33.867	-0.247	-0.247	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.043	-0.027	36.022	0.012	0.012	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.020	0.014	36.035	0.099	0.099	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.041	0.023	38.388	0.101	0.101	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.844	-0.911	41.046	-6.608	-6.608	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.008	0.014	41.110	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.037	-0.038	41.876	0.051	0.051	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.038	-0.029	45.138	0.107	0.107	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.894	0.930	45.756	6.289	6.289	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.024	0.043	46.301	0.179	0.179	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.016	-0.002	49.293	0.099	0.099	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.034	0.010	51.978	0.045	0.045	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.014	-0.004	53.994	0.067	0.067	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.870	0.931	55.456	5.410	5.410	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.891	0.960	55.952	5.123	5.123	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.043	0.023	51.411	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.015	-0.024	53.011	0.053	0.053	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.034	0.025	48.764	-0.115	-0.115	0.000	0.000	0.000	0.000
49	A	49	HIS	1	0.803	0.880	47.924	6.447	6.447	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.033	0.012	45.831	-0.113	-0.113	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.737	-0.843	42.842	-6.896	-6.896	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.033	0.032	43.709	-0.073	-0.073	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.797	0.872	35.456	8.294	8.294	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.051	0.020	38.840	0.080	0.080	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.000	-0.011	35.163	-0.126	-0.126	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.880	-0.933	33.752	-9.121	-9.121	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.039	0.035	33.222	-0.261	-0.261	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.938	0.982	34.827	7.914	7.914	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.040	0.006	37.947	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.056	-0.033	40.979	0.019	0.019	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.764	-0.856	44.326	-6.269	-6.269	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.026	0.012	43.999	-0.102	-0.102	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.031	-0.020	45.590	0.158	0.158	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.737	0.835	40.312	7.556	7.556	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.006	-0.007	47.078	0.069	0.069	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.781	0.868	48.796	6.205	6.205	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.001	0.004	50.835	0.122	0.122	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.915	0.962	52.279	5.537	5.537	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.013	0.022	52.092	-0.090	-0.090	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.028	-0.026	52.748	0.112	0.112	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.027	-0.027	53.728	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.009	0.002	50.235	0.075	0.075	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.026	-0.027	55.438	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.002	0.014	49.468	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.014	-0.001	52.491	0.087	0.087	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.028	0.001	53.658	0.069	0.069	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.014	-0.011	54.903	-0.093	-0.093	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.884	-0.941	55.174	-5.270	-5.270	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.047	-0.016	50.812	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.011	0.022	47.031	0.018	0.018	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.916	0.923	46.965	6.194	6.194	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.024	0.016	44.492	-0.086	-0.086	0.000	0.000	0.000	0.000
83	A	83	TRP	0	0.015	-0.007	44.513	-0.044	-0.044	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.807	-0.886	46.696	-6.160	-6.160	0.000	0.000	0.000	0.000
85	A	85	GLN	0	0.000	-0.012	41.607	-0.139	-0.139	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.004	-0.001	42.511	-0.088	-0.088	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.031	-0.005	43.362	-0.075	-0.075	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.038	-0.019	46.030	0.023	0.023	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.087	-0.045	40.194	-0.054	-0.054	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.082	0.012	40.908	-0.155	-0.155	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.020	-0.030	41.478	0.160	0.160	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.035	-0.024	43.977	0.016	0.016	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.027	0.020	44.855	-0.082	-0.082	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.820	-0.882	39.082	-7.651	-7.651	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.811	0.878	39.665	7.359	7.359	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.012	0.002	37.363	-0.250	-0.250	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.030	0.008	34.120	0.193	0.193	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.023	0.000	36.523	-0.210	-0.210	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.036	-0.022	35.825	0.087	0.087	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.015	0.002	38.384	0.088	0.088	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.006	0.015	39.868	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.008	-0.023	40.718	0.300	0.300	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.006	-0.011	42.724	0.029	0.029	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.045	-0.010	43.761	0.129	0.129	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.014	0.003	46.377	0.106	0.106	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.011	0.003	47.803	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.029	0.019	45.940	0.032	0.032	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.848	-0.895	46.601	-6.396	-6.396	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.897	0.904	47.910	6.028	6.028	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.008	0.027	48.746	0.060	0.060	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.007	-0.022	49.756	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	PRO	0	-0.008	0.008	50.460	0.060	0.060	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.049	0.007	50.369	-0.111	-0.111	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.038	-0.014	46.665	-0.125	-0.125	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.056	-0.026	45.495	-0.199	-0.199	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.020	0.023	43.639	0.137	0.137	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.003	-0.017	45.664	-0.092	-0.092	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.925	0.965	43.992	6.945	6.945	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.018	0.035	41.956	-0.215	-0.215	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.019	-0.020	37.889	0.222	0.222	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.044	-0.012	40.113	-0.135	-0.135	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.011	-0.002	36.663	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.052	0.007	40.001	0.158	0.158	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.804	-0.883	38.954	-7.910	-7.910	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.010	0.000	41.279	0.204	0.204	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.782	-0.881	42.350	-6.894	-6.894	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.005	0.007	44.823	0.159	0.159	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.029	-0.013	47.057	-0.039	-0.039	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.009	-0.008	49.404	0.032	0.032	0.000	0.000	0.000	0.000
130	A	130	VAL	-1	-0.852	-0.893	51.832	-5.601	-5.601	0.000	0.000	0.000	0.000

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