FMO DATABASE

FMODB ID: LQ2G9

Calculation Name: 2FBK-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FBK

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RV71

Base Structure: X-ray

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	172
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1470308.60163
FMO2-HF: Nuclear repulsion	1405421.549097
FMO2-HF: Total energy	-64887.052533
FMO2-MP2: Total energy	-65079.443411

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:8:ASP)

Summations of interaction energy for fragment #1(A:8:ASP)

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.
-41.651	-40.008	7.313	-4.384	-4.572	0.047

Interaction energy analysis for fragmet #1(A:8:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.010

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	10	ALA	0	0.070	0.036	3.854	2.302	4.189	-0.020	-0.865	-1.002	0.000
5	A	12	LEU	0	0.006	0.007	4.381	0.418	0.527	-0.001	-0.007	-0.101	0.000
42	A	49	ARG	1	0.868	0.910	1.895	-38.549	-39.100	7.334	-3.437	-3.346	0.047
49	A	56	ARG	1	0.942	0.975	3.857	-14.007	-13.809	0.000	-0.075	-0.123	0.000
4	A	11	ALA	0	0.025	0.015	6.554	1.161	1.161	0.000	0.000	0.000	0.000
6	A	13	LEU	0	-0.002	0.008	8.630	0.828	0.828	0.000	0.000	0.000	0.000
7	A	14	GLU	-1	-0.726	-0.851	9.996	0.172	0.172	0.000	0.000	0.000	0.000
8	A	15	ARG	1	0.836	0.927	11.270	-0.664	-0.664	0.000	0.000	0.000	0.000
9	A	16	ILE	0	0.029	0.016	8.637	0.208	0.208	0.000	0.000	0.000	0.000
10	A	17	ARG	1	0.862	0.905	12.933	-0.078	-0.078	0.000	0.000	0.000	0.000
11	A	18	SER	0	-0.045	-0.029	15.659	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	19	ASP	-1	-0.834	-0.917	15.028	1.055	1.055	0.000	0.000	0.000	0.000
13	A	20	TRP	0	0.028	-0.006	14.366	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	21	ALA	0	0.015	0.003	18.710	-0.053	-0.053	0.000	0.000	0.000	0.000
15	A	22	ARG	1	0.895	0.953	19.780	-0.666	-0.666	0.000	0.000	0.000	0.000
16	A	23	LEU	0	-0.019	-0.003	20.003	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	24	ASN	0	-0.049	-0.014	22.958	0.024	0.024	0.000	0.000	0.000	0.000
18	A	25	HIS	0	-0.081	-0.034	24.782	-0.093	-0.093	0.000	0.000	0.000	0.000
19	A	26	GLY	0	0.002	-0.013	27.929	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	27	GLN	0	-0.075	-0.049	28.845	0.020	0.020	0.000	0.000	0.000	0.000
21	A	28	GLY	0	-0.008	0.001	30.945	0.003	0.003	0.000	0.000	0.000	0.000
22	A	29	PRO	0	-0.014	0.002	31.361	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	30	ASP	-1	-0.779	-0.907	29.953	0.255	0.255	0.000	0.000	0.000	0.000
24	A	31	SER	0	-0.056	-0.042	27.226	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	32	ASP	-1	-0.815	-0.868	28.087	0.446	0.446	0.000	0.000	0.000	0.000
26	A	33	GLY	0	-0.014	-0.001	25.753	0.024	0.024	0.000	0.000	0.000	0.000
27	A	34	LEU	0	-0.027	-0.009	22.500	0.033	0.033	0.000	0.000	0.000	0.000
28	A	35	THR	0	-0.017	-0.016	24.689	0.024	0.024	0.000	0.000	0.000	0.000
29	A	36	PRO	0	-0.013	0.016	26.251	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	37	SER	0	-0.052	-0.043	22.685	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	38	ALA	0	0.060	0.006	17.828	0.077	0.077	0.000	0.000	0.000	0.000
32	A	39	GLY	0	-0.018	-0.007	17.399	0.131	0.131	0.000	0.000	0.000	0.000
33	A	40	PRO	0	0.064	0.023	16.897	0.131	0.131	0.000	0.000	0.000	0.000
34	A	41	MET	0	0.002	0.025	16.071	0.159	0.159	0.000	0.000	0.000	0.000
35	A	42	LEU	0	-0.013	-0.009	12.171	0.408	0.408	0.000	0.000	0.000	0.000
36	A	43	THR	0	-0.006	-0.007	12.197	0.178	0.178	0.000	0.000	0.000	0.000
37	A	44	LEU	0	0.030	0.014	13.655	0.176	0.176	0.000	0.000	0.000	0.000
38	A	45	LEU	0	-0.018	0.005	7.806	0.584	0.584	0.000	0.000	0.000	0.000
39	A	46	LEU	0	-0.025	-0.027	8.180	1.071	1.071	0.000	0.000	0.000	0.000
40	A	47	LEU	0	0.030	0.016	9.700	0.399	0.399	0.000	0.000	0.000	0.000
41	A	48	GLU	-1	-0.909	-0.940	9.230	5.126	5.126	0.000	0.000	0.000	0.000
43	A	50	LEU	0	0.002	0.009	6.904	0.548	0.548	0.000	0.000	0.000	0.000
44	A	51	HIS	0	0.039	0.029	9.596	-0.507	-0.507	0.000	0.000	0.000	0.000
45	A	52	ALA	0	0.007	-0.006	6.478	-0.075	-0.075	0.000	0.000	0.000	0.000
46	A	53	ALA	0	-0.094	-0.053	6.464	-0.082	-0.082	0.000	0.000	0.000	0.000
47	A	54	LEU	0	0.042	0.015	7.926	-0.986	-0.986	0.000	0.000	0.000	0.000
48	A	55	GLY	0	0.005	0.008	11.250	-0.468	-0.468	0.000	0.000	0.000	0.000
50	A	57	GLU	-1	-0.824	-0.884	10.508	-1.636	-1.636	0.000	0.000	0.000	0.000
51	A	58	ILE	0	0.034	0.004	12.216	-0.318	-0.318	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-0.914	-0.955	12.918	1.717	1.717	0.000	0.000	0.000	0.000
53	A	60	ARG	1	0.857	0.937	10.507	0.415	0.415	0.000	0.000	0.000	0.000
54	A	61	THR	0	-0.074	-0.035	16.921	-0.111	-0.111	0.000	0.000	0.000	0.000
55	A	62	TYR	0	0.069	0.026	16.800	0.012	0.012	0.000	0.000	0.000	0.000
56	A	63	ALA	0	0.008	0.010	18.055	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	64	ALA	0	0.002	0.000	20.196	0.004	0.004	0.000	0.000	0.000	0.000
58	A	65	SER	0	-0.019	-0.005	22.945	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	66	GLY	0	0.000	0.003	23.308	0.015	0.015	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.067	-0.029	23.011	0.051	0.051	0.000	0.000	0.000	0.000
61	A	68	ASN	0	0.048	0.004	19.154	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	69	ALA	0	0.074	0.042	17.079	-0.122	-0.122	0.000	0.000	0.000	0.000
63	A	70	ALA	0	0.035	0.014	19.241	-0.120	-0.120	0.000	0.000	0.000	0.000
64	A	71	GLY	0	-0.014	0.003	21.990	-0.093	-0.093	0.000	0.000	0.000	0.000
65	A	72	TRP	0	0.011	-0.010	20.917	-0.087	-0.087	0.000	0.000	0.000	0.000
66	A	73	ASP	-1	-0.704	-0.841	22.064	0.853	0.853	0.000	0.000	0.000	0.000
67	A	74	LEU	0	-0.020	0.015	23.961	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	75	LEU	0	0.006	-0.008	26.881	-0.062	-0.062	0.000	0.000	0.000	0.000
69	A	76	LEU	0	0.032	0.008	24.212	-0.063	-0.063	0.000	0.000	0.000	0.000
70	A	77	THR	0	-0.012	-0.013	26.721	-0.052	-0.052	0.000	0.000	0.000	0.000
71	A	78	LEU	0	-0.024	-0.023	29.058	-0.043	-0.043	0.000	0.000	0.000	0.000
72	A	79	TYR	0	-0.073	-0.057	30.544	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.811	0.898	26.229	-0.572	-0.572	0.000	0.000	0.000	0.000
74	A	81	SER	0	-0.025	-0.010	32.062	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	82	ALA	0	0.022	0.031	33.910	0.009	0.009	0.000	0.000	0.000	0.000
76	A	83	PRO	0	0.036	0.035	36.345	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	84	PRO	0	-0.007	-0.024	39.817	0.012	0.012	0.000	0.000	0.000	0.000
78	A	85	GLU	-1	-0.895	-0.932	42.040	0.264	0.264	0.000	0.000	0.000	0.000
79	A	86	GLY	0	-0.044	-0.010	38.044	0.010	0.010	0.000	0.000	0.000	0.000
80	A	87	LEU	0	0.008	0.020	33.450	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	88	ARG	1	0.972	0.979	36.900	-0.326	-0.326	0.000	0.000	0.000	0.000
82	A	89	PRO	0	-0.006	-0.009	34.246	0.020	0.020	0.000	0.000	0.000	0.000
83	A	90	THR	0	-0.004	0.011	33.229	0.042	0.042	0.000	0.000	0.000	0.000
84	A	91	GLU	-1	-0.788	-0.891	33.516	0.417	0.417	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.029	-0.020	30.257	0.018	0.018	0.000	0.000	0.000	0.000
86	A	93	SER	0	-0.056	-0.057	29.154	0.049	0.049	0.000	0.000	0.000	0.000
87	A	94	ALA	0	-0.008	0.008	28.665	0.052	0.052	0.000	0.000	0.000	0.000
88	A	95	LEU	0	0.009	0.019	30.097	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	96	ALA	0	-0.033	-0.001	25.923	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	97	ALA	0	0.004	0.004	21.794	0.008	0.008	0.000	0.000	0.000	0.000
91	A	98	ILE	0	-0.053	-0.026	18.979	0.139	0.139	0.000	0.000	0.000	0.000
92	A	99	SER	0	0.054	0.018	22.120	-0.112	-0.112	0.000	0.000	0.000	0.000
93	A	100	GLY	0	0.098	0.060	22.427	0.126	0.126	0.000	0.000	0.000	0.000
94	A	101	PRO	0	0.039	0.016	21.710	-0.058	-0.058	0.000	0.000	0.000	0.000
95	A	102	SER	0	0.011	0.006	18.725	-0.077	-0.077	0.000	0.000	0.000	0.000
96	A	103	THR	0	-0.095	-0.074	21.371	-0.105	-0.105	0.000	0.000	0.000	0.000
97	A	104	SER	0	0.012	0.012	24.633	-0.099	-0.099	0.000	0.000	0.000	0.000
98	A	105	ASN	0	0.005	-0.002	26.535	-0.097	-0.097	0.000	0.000	0.000	0.000
99	A	106	ARG	1	0.776	0.860	24.354	-0.955	-0.955	0.000	0.000	0.000	0.000
100	A	107	ILE	0	0.050	0.030	27.502	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	108	VAL	0	0.053	0.029	31.235	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	109	ARG	1	0.904	0.967	23.333	-1.040	-1.040	0.000	0.000	0.000	0.000
103	A	110	LEU	0	-0.009	-0.007	27.438	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	111	LEU	0	-0.005	0.013	31.166	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	112	GLU	-1	-0.878	-0.951	33.019	0.451	0.451	0.000	0.000	0.000	0.000
106	A	113	LYS	1	0.847	0.936	26.298	-0.610	-0.610	0.000	0.000	0.000	0.000
107	A	114	GLY	0	0.027	0.026	33.001	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	115	LEU	0	-0.042	-0.010	29.550	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	116	ILE	0	-0.036	-0.027	31.867	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	117	GLU	-1	-0.811	-0.893	35.010	0.267	0.267	0.000	0.000	0.000	0.000
111	A	118	ARG	1	0.769	0.878	38.191	-0.389	-0.389	0.000	0.000	0.000	0.000
112	A	119	ARG	1	0.786	0.848	40.634	-0.287	-0.287	0.000	0.000	0.000	0.000
113	A	120	GLU	-1	-0.791	-0.832	43.359	0.283	0.283	0.000	0.000	0.000	0.000
114	A	121	ASP	-1	-0.799	-0.881	40.616	0.444	0.444	0.000	0.000	0.000	0.000
115	A	122	GLU	-1	-0.816	-0.876	41.230	0.402	0.402	0.000	0.000	0.000	0.000
116	A	123	ARG	1	0.837	0.886	39.693	-0.412	-0.412	0.000	0.000	0.000	0.000
117	A	124	ASP	-1	-0.773	-0.875	45.210	0.302	0.302	0.000	0.000	0.000	0.000
118	A	125	ARG	1	0.867	0.901	40.590	-0.397	-0.397	0.000	0.000	0.000	0.000
119	A	126	ARG	1	0.897	0.952	46.509	-0.297	-0.297	0.000	0.000	0.000	0.000
120	A	127	SER	0	-0.019	-0.039	45.058	0.009	0.009	0.000	0.000	0.000	0.000
121	A	128	ALA	0	-0.005	-0.006	40.170	0.011	0.011	0.000	0.000	0.000	0.000
122	A	129	SER	0	-0.015	-0.013	39.566	0.027	0.027	0.000	0.000	0.000	0.000
123	A	130	ILE	0	0.009	-0.005	34.098	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	131	ARG	1	0.829	0.891	36.218	-0.261	-0.261	0.000	0.000	0.000	0.000
125	A	132	LEU	0	-0.022	0.000	31.576	0.009	0.009	0.000	0.000	0.000	0.000
126	A	133	THR	0	-0.003	-0.007	35.610	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	134	PRO	0	0.008	-0.019	36.653	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	135	GLN	0	0.016	0.014	35.237	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	136	GLY	0	0.052	0.031	32.357	0.003	0.003	0.000	0.000	0.000	0.000
130	A	137	ARG	1	0.970	0.984	32.055	-0.189	-0.189	0.000	0.000	0.000	0.000
131	A	138	ALA	0	0.002	0.021	33.313	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	139	LEU	0	0.010	0.007	27.807	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	140	VAL	0	0.001	-0.005	28.089	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	141	THR	0	-0.030	-0.029	28.843	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	142	HIS	0	-0.020	0.002	27.840	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	143	LEU	0	-0.003	0.004	24.373	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	144	LEU	0	0.003	0.008	24.636	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	145	PRO	0	0.006	0.000	25.177	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	146	ALA	0	0.042	0.025	21.803	-0.056	-0.056	0.000	0.000	0.000	0.000
140	A	147	HIS	0	0.064	0.033	20.060	-0.029	-0.029	0.000	0.000	0.000	0.000
141	A	148	LEU	0	-0.006	0.002	20.691	0.014	0.014	0.000	0.000	0.000	0.000
142	A	149	ALA	0	0.016	0.013	21.781	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	150	THR	0	-0.029	-0.018	15.557	-0.178	-0.178	0.000	0.000	0.000	0.000
144	A	151	THR	0	-0.028	-0.028	17.056	0.019	0.019	0.000	0.000	0.000	0.000
145	A	152	GLN	0	-0.002	-0.001	18.679	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	153	ARG	1	0.810	0.881	13.228	0.820	0.820	0.000	0.000	0.000	0.000
147	A	154	VAL	0	-0.047	-0.031	12.244	-0.201	-0.201	0.000	0.000	0.000	0.000
148	A	155	LEU	0	-0.011	-0.005	14.090	0.031	0.031	0.000	0.000	0.000	0.000
149	A	156	ALA	0	0.003	0.008	16.878	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	157	PRO	0	-0.075	-0.032	12.870	-0.098	-0.098	0.000	0.000	0.000	0.000
151	A	158	LEU	0	-0.042	0.006	15.798	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	159	SER	0	0.003	-0.027	18.315	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	160	ALA	0	0.025	-0.006	22.100	0.095	0.095	0.000	0.000	0.000	0.000
154	A	161	GLN	0	0.008	0.003	25.301	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	162	GLU	-1	-0.844	-0.894	20.543	-0.429	-0.429	0.000	0.000	0.000	0.000
156	A	163	GLN	0	0.009	-0.011	19.793	0.028	0.028	0.000	0.000	0.000	0.000
157	A	164	ARG	1	0.865	0.921	21.626	-0.063	-0.063	0.000	0.000	0.000	0.000
158	A	165	THR	0	0.009	0.009	22.064	0.076	0.076	0.000	0.000	0.000	0.000
159	A	166	LEU	0	-0.003	0.006	16.839	0.072	0.072	0.000	0.000	0.000	0.000
160	A	167	GLU	-1	-0.862	-0.917	20.821	0.365	0.365	0.000	0.000	0.000	0.000
161	A	168	GLU	-1	-0.826	-0.874	23.289	0.403	0.403	0.000	0.000	0.000	0.000
162	A	169	LEU	0	0.000	-0.002	21.766	0.051	0.051	0.000	0.000	0.000	0.000
163	A	170	ALA	0	-0.015	-0.003	20.119	0.082	0.082	0.000	0.000	0.000	0.000
164	A	171	GLY	0	0.032	0.017	21.859	0.063	0.063	0.000	0.000	0.000	0.000
165	A	172	ARG	1	0.797	0.856	25.493	-0.371	-0.371	0.000	0.000	0.000	0.000
166	A	173	MET	0	-0.061	-0.041	19.277	0.013	0.013	0.000	0.000	0.000	0.000
167	A	174	LEU	0	-0.041	0.000	23.159	0.051	0.051	0.000	0.000	0.000	0.000
168	A	175	ALA	0	0.051	0.015	24.776	0.000	0.000	0.000	0.000	0.000	0.000
169	A	176	GLY	0	-0.033	-0.007	27.415	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	177	LEU	0	-0.076	-0.049	22.797	0.023	0.023	0.000	0.000	0.000	0.000
171	A	178	GLU	-1	-0.988	-0.986	27.064	0.803	0.803	0.000	0.000	0.000	0.000
172	A	179	GLN	-1	-1.020	-0.997	29.377	0.558	0.558	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ASP)