FMO DATABASE

FMODB ID: MR7NZ

Calculation Name: 2ESR-A-Xray547

Preferred Name:

Target Type:

Ligand Name: alpha-d-glucopyranose

Ligand 3-letter code: GLC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ESR

Chain ID: A

ChEMBL ID:

UniProt ID: Q5XAY9

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	160
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1571470.853225
FMO2-HF: Nuclear repulsion	1509362.862476
FMO2-HF: Total energy	-62107.990749
FMO2-MP2: Total energy	-62287.983783

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:28:VAL)

Summations of interaction energy for fragment #1(A:28:VAL)

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.
-51.315	-44.204	1.91	-3.533	-5.488	-0.03

Interaction energy analysis for fragmet #1(A:28:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.894 / q_NPA : 0.936

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	30	GLY	0	0.030	0.031	3.733	6.447	8.287	-0.007	-0.791	-1.041	-0.001
4	A	31	ALA	0	-0.013	-0.004	3.605	7.236	7.846	0.007	-0.209	-0.408	0.000
5	A	32	ILE	0	0.037	0.023	2.356	4.654	5.488	0.705	-0.379	-1.161	-0.004
120	A	147	GLU	-1	-0.944	-0.980	2.572	-61.148	-58.536	0.980	-1.780	-1.812	-0.022
142	A	169	TYR	0	-0.016	-0.034	2.898	-1.248	-0.455	0.218	-0.268	-0.743	-0.002
145	A	172	SER	0	0.030	0.033	3.802	-1.297	-0.957	0.008	-0.101	-0.247	-0.001
147	A	174	VAL	0	0.030	0.029	4.703	-0.860	-0.778	-0.001	-0.005	-0.076	0.000
6	A	33	PHE	0	0.017	-0.007	5.470	4.844	4.844	0.000	0.000	0.000	0.000
7	A	34	ASN	0	-0.004	-0.005	8.323	4.124	4.124	0.000	0.000	0.000	0.000
8	A	35	MET	0	-0.079	-0.007	7.879	0.905	0.905	0.000	0.000	0.000	0.000
9	A	36	ILE	0	0.022	0.009	9.585	2.295	2.295	0.000	0.000	0.000	0.000
10	A	37	GLY	0	0.038	0.043	11.877	1.515	1.515	0.000	0.000	0.000	0.000
11	A	38	PRO	0	-0.028	-0.011	12.275	0.981	0.981	0.000	0.000	0.000	0.000
12	A	39	TYR	0	-0.016	-0.007	13.185	-1.362	-1.362	0.000	0.000	0.000	0.000
13	A	40	PHE	0	0.025	-0.003	12.183	-0.328	-0.328	0.000	0.000	0.000	0.000
14	A	41	ASN	0	-0.020	-0.019	17.914	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	42	GLY	0	0.016	0.017	20.685	0.737	0.737	0.000	0.000	0.000	0.000
16	A	43	GLY	0	0.047	0.022	20.502	-0.373	-0.373	0.000	0.000	0.000	0.000
17	A	44	ARG	1	0.875	0.925	20.464	11.790	11.790	0.000	0.000	0.000	0.000
18	A	45	VAL	0	0.011	-0.006	14.112	-0.284	-0.284	0.000	0.000	0.000	0.000
19	A	46	LEU	0	-0.011	0.001	16.400	0.781	0.781	0.000	0.000	0.000	0.000
20	A	47	ASP	-1	-0.849	-0.939	11.955	-24.334	-24.334	0.000	0.000	0.000	0.000
21	A	48	LEU	0	0.026	0.001	14.536	1.053	1.053	0.000	0.000	0.000	0.000
22	A	49	PHE	0	0.002	-0.019	13.869	-0.612	-0.612	0.000	0.000	0.000	0.000
23	A	50	ALA	0	0.036	0.035	12.793	-1.113	-1.113	0.000	0.000	0.000	0.000
24	A	51	GLY	0	0.042	0.021	11.723	-1.863	-1.863	0.000	0.000	0.000	0.000
25	A	52	SER	0	-0.028	-0.029	10.031	0.703	0.703	0.000	0.000	0.000	0.000
26	A	53	GLY	0	0.023	0.010	11.940	0.177	0.177	0.000	0.000	0.000	0.000
27	A	54	GLY	0	-0.025	-0.010	8.163	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	55	LEU	0	0.028	0.012	5.299	-2.949	-2.949	0.000	0.000	0.000	0.000
29	A	56	ALA	0	0.097	0.034	8.866	0.718	0.718	0.000	0.000	0.000	0.000
30	A	57	ILE	0	-0.029	-0.008	11.671	0.737	0.737	0.000	0.000	0.000	0.000
31	A	58	GLU	-1	-0.859	-0.905	7.909	-32.937	-32.937	0.000	0.000	0.000	0.000
32	A	59	ALA	0	0.042	0.008	10.898	0.791	0.791	0.000	0.000	0.000	0.000
33	A	60	VAL	0	-0.016	-0.005	12.937	1.310	1.310	0.000	0.000	0.000	0.000
34	A	61	SER	0	-0.057	-0.019	12.949	1.493	1.493	0.000	0.000	0.000	0.000
35	A	62	ARG	1	0.775	0.870	8.976	29.910	29.910	0.000	0.000	0.000	0.000
36	A	63	GLY	0	0.045	0.030	15.043	0.560	0.560	0.000	0.000	0.000	0.000
37	A	64	MET	0	-0.049	0.000	15.656	0.980	0.980	0.000	0.000	0.000	0.000
38	A	65	SER	0	-0.035	-0.020	18.473	0.163	0.163	0.000	0.000	0.000	0.000
39	A	66	ALA	0	-0.030	-0.013	20.778	0.270	0.270	0.000	0.000	0.000	0.000
40	A	67	ALA	0	0.001	0.003	16.657	-0.487	-0.487	0.000	0.000	0.000	0.000
41	A	68	VAL	0	-0.008	0.009	18.698	0.457	0.457	0.000	0.000	0.000	0.000
42	A	69	LEU	0	-0.006	0.003	14.872	-0.909	-0.909	0.000	0.000	0.000	0.000
43	A	70	VAL	0	0.002	0.002	17.324	0.967	0.967	0.000	0.000	0.000	0.000
44	A	71	GLU	-1	-0.791	-0.881	15.862	-18.277	-18.277	0.000	0.000	0.000	0.000
45	A	72	LYS	1	0.837	0.919	18.537	12.539	12.539	0.000	0.000	0.000	0.000
46	A	73	ASN	0	-0.038	-0.015	18.315	0.944	0.944	0.000	0.000	0.000	0.000
47	A	74	ARG	1	0.943	0.927	19.910	11.208	11.208	0.000	0.000	0.000	0.000
48	A	75	LYS	1	0.909	0.948	19.080	14.853	14.853	0.000	0.000	0.000	0.000
49	A	76	ALA	0	0.011	0.026	15.809	-0.427	-0.427	0.000	0.000	0.000	0.000
50	A	77	GLN	0	0.070	0.022	16.781	-1.020	-1.020	0.000	0.000	0.000	0.000
51	A	78	ALA	0	-0.005	0.007	19.342	-0.049	-0.049	0.000	0.000	0.000	0.000
52	A	79	ILE	0	0.032	0.019	13.500	-0.144	-0.144	0.000	0.000	0.000	0.000
53	A	80	ILE	0	0.016	0.012	14.521	-0.499	-0.499	0.000	0.000	0.000	0.000
54	A	81	GLN	0	-0.029	-0.023	16.070	0.038	0.038	0.000	0.000	0.000	0.000
55	A	82	ASP	-1	-0.873	-0.929	17.806	-15.060	-15.060	0.000	0.000	0.000	0.000
56	A	83	ASN	0	-0.079	-0.061	12.856	-1.229	-1.229	0.000	0.000	0.000	0.000
57	A	84	ILE	0	0.022	0.016	15.626	-0.318	-0.318	0.000	0.000	0.000	0.000
58	A	85	ILE	0	0.043	0.050	17.816	0.184	0.184	0.000	0.000	0.000	0.000
59	A	86	MET	0	-0.043	-0.017	15.102	0.029	0.029	0.000	0.000	0.000	0.000
60	A	87	THR	0	-0.061	-0.050	15.680	0.205	0.205	0.000	0.000	0.000	0.000
61	A	88	LYS	1	0.842	0.921	17.933	16.148	16.148	0.000	0.000	0.000	0.000
62	A	89	ALA	0	-0.001	-0.003	20.357	0.699	0.699	0.000	0.000	0.000	0.000
63	A	90	GLU	-1	-0.878	-0.945	21.154	-12.948	-12.948	0.000	0.000	0.000	0.000
64	A	91	ASN	0	0.004	-0.011	22.212	-0.182	-0.182	0.000	0.000	0.000	0.000
65	A	92	ARG	1	0.850	0.948	20.378	14.870	14.870	0.000	0.000	0.000	0.000
66	A	93	PHE	0	0.016	0.005	15.567	-0.673	-0.673	0.000	0.000	0.000	0.000
67	A	94	THR	0	-0.022	-0.010	20.532	0.896	0.896	0.000	0.000	0.000	0.000
68	A	95	LEU	0	-0.034	0.001	18.424	-0.509	-0.509	0.000	0.000	0.000	0.000
69	A	96	LEU	0	0.019	0.006	21.156	0.713	0.713	0.000	0.000	0.000	0.000
70	A	97	LYS	0	0.048	0.045	21.814	-0.446	-0.446	0.000	0.000	0.000	0.000
71	A	98	MET	0	-0.079	-0.048	23.055	0.594	0.594	0.000	0.000	0.000	0.000
72	A	99	GLU	-1	-0.805	-0.910	22.416	-12.979	-12.979	0.000	0.000	0.000	0.000
73	A	100	ALA	0	0.019	0.009	19.375	0.230	0.230	0.000	0.000	0.000	0.000
74	A	101	GLU	-1	-0.901	-0.945	21.442	-11.610	-11.610	0.000	0.000	0.000	0.000
75	A	102	ARG	0	0.118	0.052	24.646	0.109	0.109	0.000	0.000	0.000	0.000
76	A	103	ALA	0	-0.013	-0.007	22.728	0.277	0.277	0.000	0.000	0.000	0.000
77	A	104	ILE	0	0.014	0.000	21.081	0.184	0.184	0.000	0.000	0.000	0.000
78	A	105	ASP	-1	-0.858	-0.926	25.070	-9.901	-9.901	0.000	0.000	0.000	0.000
79	A	106	CYS	0	-0.099	-0.040	27.717	0.440	0.440	0.000	0.000	0.000	0.000
80	A	107	LEU	0	-0.052	-0.013	22.453	0.037	0.037	0.000	0.000	0.000	0.000
81	A	108	THR	0	0.016	-0.003	26.866	0.134	0.134	0.000	0.000	0.000	0.000
82	A	109	GLY	0	-0.031	-0.005	26.252	0.220	0.220	0.000	0.000	0.000	0.000
83	A	110	ARG	1	0.897	0.944	24.901	10.565	10.565	0.000	0.000	0.000	0.000
84	A	111	PHE	0	-0.027	-0.028	19.511	-0.071	-0.071	0.000	0.000	0.000	0.000
85	A	112	ASP	-1	-0.785	-0.869	19.348	-13.474	-13.474	0.000	0.000	0.000	0.000
86	A	113	LEU	0	-0.036	-0.010	11.813	-0.574	-0.574	0.000	0.000	0.000	0.000
87	A	114	VAL	0	0.020	0.008	15.009	0.114	0.114	0.000	0.000	0.000	0.000
88	A	115	PHE	0	-0.019	-0.019	8.764	-1.383	-1.383	0.000	0.000	0.000	0.000
89	A	116	LEU	0	0.024	0.001	11.156	1.439	1.439	0.000	0.000	0.000	0.000
90	A	117	ASP	-1	-0.886	-0.941	7.974	-29.492	-29.492	0.000	0.000	0.000	0.000
91	A	118	PRO	0	-0.007	0.021	10.623	0.621	0.621	0.000	0.000	0.000	0.000
92	A	119	PRO	0	0.024	0.008	14.007	-0.220	-0.220	0.000	0.000	0.000	0.000
93	A	120	TYR	0	0.000	-0.012	16.140	0.481	0.481	0.000	0.000	0.000	0.000
94	A	121	ALA	0	0.033	0.020	13.362	0.503	0.503	0.000	0.000	0.000	0.000
95	A	122	LYS	1	0.927	0.954	14.813	13.432	13.432	0.000	0.000	0.000	0.000
96	A	123	GLU	-1	-0.882	-0.930	17.100	-12.374	-12.374	0.000	0.000	0.000	0.000
97	A	124	THR	0	0.010	-0.014	17.190	0.627	0.627	0.000	0.000	0.000	0.000
98	A	125	ILE	0	-0.001	0.011	12.561	0.056	0.056	0.000	0.000	0.000	0.000
99	A	126	VAL	0	0.009	0.004	16.977	0.269	0.269	0.000	0.000	0.000	0.000
100	A	127	ALA	0	0.019	0.010	20.348	0.344	0.344	0.000	0.000	0.000	0.000
101	A	128	THR	0	-0.016	-0.029	18.069	0.377	0.377	0.000	0.000	0.000	0.000
102	A	129	ILE	0	-0.008	-0.007	16.362	0.114	0.114	0.000	0.000	0.000	0.000
103	A	130	GLU	-1	-0.834	-0.919	20.605	-11.041	-11.041	0.000	0.000	0.000	0.000
104	A	131	ALA	0	-0.019	0.004	23.604	0.417	0.417	0.000	0.000	0.000	0.000
105	A	132	LEU	0	-0.027	-0.025	18.957	0.289	0.289	0.000	0.000	0.000	0.000
106	A	133	ALA	0	0.018	0.013	23.343	0.252	0.252	0.000	0.000	0.000	0.000
107	A	134	ALA	0	0.010	0.011	25.210	0.383	0.383	0.000	0.000	0.000	0.000
108	A	135	LYS	1	0.784	0.874	26.550	10.695	10.695	0.000	0.000	0.000	0.000
109	A	136	ASN	0	-0.053	-0.025	27.457	0.119	0.119	0.000	0.000	0.000	0.000
110	A	137	LEU	0	0.008	0.013	23.537	-0.061	-0.061	0.000	0.000	0.000	0.000
111	A	138	LEU	0	-0.001	0.010	19.946	-0.558	-0.558	0.000	0.000	0.000	0.000
112	A	139	SER	0	-0.044	-0.047	22.208	0.615	0.615	0.000	0.000	0.000	0.000
113	A	140	GLU	-1	-0.860	-0.940	23.065	-11.002	-11.002	0.000	0.000	0.000	0.000
114	A	141	GLN	0	-0.043	-0.030	21.843	-0.454	-0.454	0.000	0.000	0.000	0.000
115	A	142	VAL	0	-0.053	-0.003	17.895	-0.740	-0.740	0.000	0.000	0.000	0.000
116	A	143	MET	0	-0.033	-0.006	13.988	-0.454	-0.454	0.000	0.000	0.000	0.000
117	A	144	VAL	0	0.030	0.011	14.677	-0.516	-0.516	0.000	0.000	0.000	0.000
118	A	145	VAL	0	-0.049	-0.021	8.282	-0.396	-0.396	0.000	0.000	0.000	0.000
119	A	146	CYS	0	0.003	0.012	10.594	0.129	0.129	0.000	0.000	0.000	0.000
121	A	148	THR	0	0.046	0.010	7.233	2.566	2.566	0.000	0.000	0.000	0.000
122	A	149	ASP	-1	-0.852	-0.925	7.386	-26.600	-26.600	0.000	0.000	0.000	0.000
123	A	150	LYS	1	0.837	0.911	9.308	26.084	26.084	0.000	0.000	0.000	0.000
124	A	151	THR	0	-0.013	-0.010	10.411	0.611	0.611	0.000	0.000	0.000	0.000
125	A	152	VAL	0	0.008	0.025	12.355	1.439	1.439	0.000	0.000	0.000	0.000
126	A	153	LEU	0	-0.016	-0.006	14.183	-0.541	-0.541	0.000	0.000	0.000	0.000
127	A	154	LEU	0	0.011	0.006	13.115	0.332	0.332	0.000	0.000	0.000	0.000
128	A	155	PRO	0	0.012	0.020	17.423	0.149	0.149	0.000	0.000	0.000	0.000
129	A	156	LYS	1	0.999	0.982	19.444	12.583	12.583	0.000	0.000	0.000	0.000
130	A	157	GLU	-1	-0.926	-0.951	20.673	-11.606	-11.606	0.000	0.000	0.000	0.000
131	A	158	ILE	0	-0.042	-0.028	18.576	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	159	ALA	0	0.020	0.016	22.632	-0.194	-0.194	0.000	0.000	0.000	0.000
133	A	160	THR	0	-0.021	-0.004	24.882	0.220	0.220	0.000	0.000	0.000	0.000
134	A	161	LEU	0	-0.051	-0.026	19.208	-0.178	-0.178	0.000	0.000	0.000	0.000
135	A	162	GLY	0	0.072	0.039	20.874	0.190	0.190	0.000	0.000	0.000	0.000
136	A	163	ILE	0	-0.082	-0.038	15.114	-0.589	-0.589	0.000	0.000	0.000	0.000
137	A	164	TRP	0	0.017	0.013	13.770	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	165	LYS	1	0.829	0.905	12.424	20.179	20.179	0.000	0.000	0.000	0.000
139	A	166	GLU	-1	-0.902	-0.942	11.517	-18.251	-18.251	0.000	0.000	0.000	0.000
140	A	167	LYS	1	0.897	0.944	8.113	28.276	28.276	0.000	0.000	0.000	0.000
141	A	168	ILE	0	0.025	0.025	7.860	-2.272	-2.272	0.000	0.000	0.000	0.000
143	A	170	GLY	0	0.022	0.020	5.297	-3.257	-3.257	0.000	0.000	0.000	0.000
144	A	171	ILE	0	0.002	-0.022	5.862	4.372	4.372	0.000	0.000	0.000	0.000
146	A	173	LYS	1	0.867	0.912	6.025	21.286	21.286	0.000	0.000	0.000	0.000
148	A	175	THR	0	-0.016	-0.020	7.515	1.853	1.853	0.000	0.000	0.000	0.000
149	A	176	VAL	0	-0.015	-0.009	10.456	-0.324	-0.324	0.000	0.000	0.000	0.000
150	A	177	TYR	0	0.017	-0.015	12.771	0.405	0.405	0.000	0.000	0.000	0.000
151	A	178	VAL	0	-0.019	-0.008	16.395	-0.486	-0.486	0.000	0.000	0.000	0.000
152	A	179	ASN	0	0.029	0.010	19.117	0.404	0.404	0.000	0.000	0.000	0.000
153	A	180	GLU	-1	-0.908	-0.959	22.938	-10.441	-10.441	0.000	0.000	0.000	0.000
154	A	181	GLY	0	0.014	0.015	25.526	0.146	0.146	0.000	0.000	0.000	0.000
155	A	182	HIS	0	-0.032	0.014	18.483	-0.472	-0.472	0.000	0.000	0.000	0.000
156	A	183	HIS	0	0.033	0.019	23.046	0.070	0.070	0.000	0.000	0.000	0.000
157	A	184	HIS	0	-0.018	-0.010	21.465	-0.676	-0.676	0.000	0.000	0.000	0.000
158	A	185	HIS	1	0.796	0.880	16.101	16.918	16.918	0.000	0.000	0.000	0.000
159	A	186	HIS	0	-0.041	-0.018	17.186	1.274	1.274	0.000	0.000	0.000	0.000
160	A	187	HIS	-1	-0.911	-0.956	18.355	-17.515	-17.515	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:VAL)