FMO DATABASE

FMODB ID: GNZ21

Calculation Name: 2ESR-A-Xray372

Preferred Name:

Target Type:

Ligand Name: alpha-d-glucopyranose

ligand 3-letter code: GLC

PDB ID: 2ESR

Chain ID: A

ChEMBL ID:

UniProt ID: Q5XAY9

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	160
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1571421.550314
FMO2-HF: Nuclear repulsion	1509314.200482
FMO2-HF: Total energy	-62107.349832
FMO2-MP2: Total energy	-62287.476837

3D Structure

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.
-13.635	-7.791	0.753	-2.514	-4.081	-0.007

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 : 0 / q_Mulliken : 0.060 / q_NPA : 0.022

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	-0.006	0.011	3.440	-4.244	-1.992	-0.002	-1.067	-1.182	0.004
4	A	31	ALA	0	-0.018	-0.013	3.460	-1.145	-0.568	0.024	-0.135	-0.467	0.000
5	A	32	ILE	0	0.049	0.025	2.551	-0.502	0.355	0.500	-0.312	-1.044	-0.001
6	A	33	PHE	0	0.017	-0.013	5.421	0.131	0.131	0.000	0.000	0.000	0.000
7	A	34	ASN	0	-0.015	0.013	7.854	0.066	0.066	0.000	0.000	0.000	0.000
8	A	35	MET	0	-0.107	-0.032	8.088	-0.114	-0.114	0.000	0.000	0.000	0.000
9	A	36	ILE	0	0.017	-0.003	9.581	0.027	0.027	0.000	0.000	0.000	0.000
10	A	37	GLY	0	0.022	0.043	11.616	0.028	0.028	0.000	0.000	0.000	0.000
11	A	38	PRO	0	-0.086	-0.044	12.185	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	39	TYR	0	0.018	0.003	13.153	0.111	0.111	0.000	0.000	0.000	0.000
13	A	40	PHE	0	0.011	-0.006	11.986	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	41	ASN	0	-0.030	-0.019	17.764	0.027	0.027	0.000	0.000	0.000	0.000
15	A	42	GLY	0	0.016	0.014	20.305	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	43	GLY	0	0.040	0.010	20.562	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	44	ARG	1	0.877	0.923	20.362	0.016	0.016	0.000	0.000	0.000	0.000
18	A	45	VAL	0	0.026	0.006	13.920	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	46	LEU	0	-0.020	0.001	16.333	0.021	0.021	0.000	0.000	0.000	0.000
20	A	47	ASP	-1	-0.864	-0.950	12.023	-0.293	-0.293	0.000	0.000	0.000	0.000
21	A	48	LEU	0	0.026	0.005	14.675	0.046	0.046	0.000	0.000	0.000	0.000
22	A	49	PHE	0	0.000	-0.015	13.917	-0.050	-0.050	0.000	0.000	0.000	0.000
23	A	50	ALA	0	0.032	0.021	13.024	-0.066	-0.066	0.000	0.000	0.000	0.000
24	A	51	GLY	0	0.069	0.038	11.999	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	52	SER	0	-0.037	-0.042	10.086	0.044	0.044	0.000	0.000	0.000	0.000
26	A	53	GLY	0	0.028	0.014	11.810	0.121	0.121	0.000	0.000	0.000	0.000
27	A	54	GLY	0	-0.017	-0.010	8.000	0.093	0.093	0.000	0.000	0.000	0.000
28	A	55	LEU	0	0.040	0.015	4.917	0.432	0.432	0.000	0.000	0.000	0.000
29	A	56	ALA	0	0.085	0.040	8.713	0.106	0.106	0.000	0.000	0.000	0.000
30	A	57	ILE	0	-0.018	-0.009	11.519	0.053	0.053	0.000	0.000	0.000	0.000
31	A	58	GLU	-1	-0.899	-0.939	8.076	1.669	1.669	0.000	0.000	0.000	0.000
32	A	59	ALA	0	0.030	0.002	10.793	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	60	VAL	0	-0.032	-0.009	12.497	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	61	SER	0	-0.060	-0.018	13.121	-0.057	-0.057	0.000	0.000	0.000	0.000
35	A	62	ARG	1	0.791	0.883	8.289	-1.139	-1.139	0.000	0.000	0.000	0.000
36	A	63	GLY	0	0.039	0.016	14.923	-0.052	-0.052	0.000	0.000	0.000	0.000
37	A	64	MET	0	-0.069	0.002	15.269	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	65	SER	0	-0.038	-0.032	17.940	0.026	0.026	0.000	0.000	0.000	0.000
39	A	66	ALA	0	-0.021	-0.011	20.244	0.016	0.016	0.000	0.000	0.000	0.000
40	A	67	ALA	0	0.009	0.007	16.605	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	68	VAL	0	0.004	0.017	18.578	0.014	0.014	0.000	0.000	0.000	0.000
42	A	69	LEU	0	-0.019	-0.012	14.693	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	70	VAL	0	0.010	0.012	17.462	0.020	0.020	0.000	0.000	0.000	0.000
44	A	71	GLU	-1	-0.816	-0.894	15.721	-0.287	-0.287	0.000	0.000	0.000	0.000
45	A	72	LYS	1	0.929	0.982	18.683	0.127	0.127	0.000	0.000	0.000	0.000
46	A	73	ASN	0	-0.033	0.000	18.479	0.050	0.050	0.000	0.000	0.000	0.000
47	A	74	ARG	1	0.951	0.931	20.235	0.041	0.041	0.000	0.000	0.000	0.000
48	A	75	LYS	1	0.920	0.956	19.151	0.115	0.115	0.000	0.000	0.000	0.000
49	A	76	ALA	0	0.011	0.019	15.818	0.027	0.027	0.000	0.000	0.000	0.000
50	A	77	GLN	0	0.089	0.036	16.847	0.036	0.036	0.000	0.000	0.000	0.000
51	A	78	ALA	0	-0.020	-0.003	19.367	0.026	0.026	0.000	0.000	0.000	0.000
52	A	79	ILE	0	0.002	0.003	13.618	0.021	0.021	0.000	0.000	0.000	0.000
53	A	80	ILE	0	0.020	0.016	14.555	0.063	0.063	0.000	0.000	0.000	0.000
54	A	81	GLN	0	-0.038	-0.034	16.187	0.024	0.024	0.000	0.000	0.000	0.000
55	A	82	ASP	-1	-0.859	-0.915	17.858	0.199	0.199	0.000	0.000	0.000	0.000
56	A	83	ASN	0	-0.071	-0.060	13.278	0.002	0.002	0.000	0.000	0.000	0.000
57	A	84	ILE	0	0.014	0.016	15.737	0.057	0.057	0.000	0.000	0.000	0.000
58	A	85	ILE	0	0.056	0.060	17.826	0.013	0.013	0.000	0.000	0.000	0.000
59	A	86	MET	0	-0.053	-0.017	15.193	0.019	0.019	0.000	0.000	0.000	0.000
60	A	87	THR	0	-0.067	-0.056	15.512	0.023	0.023	0.000	0.000	0.000	0.000
61	A	88	LYS	1	0.845	0.927	18.126	-0.427	-0.427	0.000	0.000	0.000	0.000
62	A	89	ALA	0	0.009	-0.002	20.183	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	90	GLU	-1	-0.856	-0.950	20.839	0.157	0.157	0.000	0.000	0.000	0.000
64	A	91	ASN	0	-0.012	-0.003	21.873	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	92	ARG	1	0.835	0.949	20.273	-0.217	-0.217	0.000	0.000	0.000	0.000
66	A	93	PHE	0	-0.002	-0.003	15.621	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	94	THR	0	-0.003	0.011	20.652	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	95	LEU	0	-0.033	-0.003	18.411	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	96	LEU	0	0.009	-0.003	21.320	0.002	0.002	0.000	0.000	0.000	0.000
70	A	97	LYN	0	0.049	0.039	21.869	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	98	MET	0	-0.094	-0.057	22.974	0.010	0.010	0.000	0.000	0.000	0.000
72	A	99	GLU	-1	-0.818	-0.933	22.540	-0.167	-0.167	0.000	0.000	0.000	0.000
73	A	100	ALA	0	0.011	0.011	19.633	0.013	0.013	0.000	0.000	0.000	0.000
74	A	101	GLU	-1	-0.903	-0.956	21.672	-0.173	-0.173	0.000	0.000	0.000	0.000
75	A	102	ARG	0	0.071	0.036	24.751	0.009	0.009	0.000	0.000	0.000	0.000
76	A	103	ALA	0	-0.012	-0.024	22.763	0.012	0.012	0.000	0.000	0.000	0.000
77	A	104	ILE	0	0.034	0.014	21.467	0.013	0.013	0.000	0.000	0.000	0.000
78	A	105	ASP	-1	-0.912	-0.977	24.837	-0.098	-0.098	0.000	0.000	0.000	0.000
79	A	106	CYS	0	-0.085	-0.038	27.500	0.012	0.012	0.000	0.000	0.000	0.000
80	A	107	LEU	0	-0.063	-0.011	22.235	0.013	0.013	0.000	0.000	0.000	0.000
81	A	108	THR	0	0.007	-0.010	26.563	0.000	0.000	0.000	0.000	0.000	0.000
82	A	109	GLY	0	-0.028	-0.002	26.450	0.001	0.001	0.000	0.000	0.000	0.000
83	A	110	ARG	1	0.900	0.943	24.893	0.063	0.063	0.000	0.000	0.000	0.000
84	A	111	PHE	0	-0.007	-0.016	19.386	0.017	0.017	0.000	0.000	0.000	0.000
85	A	112	ASP	-1	-0.836	-0.915	19.226	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	113	LEU	0	-0.033	-0.004	11.992	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	114	VAL	0	0.020	0.007	14.959	0.028	0.028	0.000	0.000	0.000	0.000
88	A	115	PHE	0	-0.018	-0.014	8.690	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	116	LEU	0	0.007	-0.014	11.342	0.077	0.077	0.000	0.000	0.000	0.000
90	A	117	ASP	-1	-0.876	-0.935	7.948	-1.496	-1.496	0.000	0.000	0.000	0.000
91	A	118	PRO	0	-0.024	0.000	10.999	0.062	0.062	0.000	0.000	0.000	0.000
92	A	119	PRO	0	0.023	0.011	13.876	-0.055	-0.055	0.000	0.000	0.000	0.000
93	A	120	TYR	0	0.015	-0.005	16.149	0.020	0.020	0.000	0.000	0.000	0.000
94	A	121	ALA	0	0.045	0.034	13.490	0.026	0.026	0.000	0.000	0.000	0.000
95	A	122	LYS	1	0.968	0.983	15.327	0.354	0.354	0.000	0.000	0.000	0.000
96	A	123	GLU	-1	-0.935	-0.971	17.560	-0.257	-0.257	0.000	0.000	0.000	0.000
97	A	124	THR	0	0.028	-0.005	17.500	0.040	0.040	0.000	0.000	0.000	0.000
98	A	125	ILE	0	-0.016	0.001	12.959	0.017	0.017	0.000	0.000	0.000	0.000
99	A	126	VAL	0	0.010	0.003	17.398	0.025	0.025	0.000	0.000	0.000	0.000
100	A	127	ALA	0	0.025	0.018	20.721	0.024	0.024	0.000	0.000	0.000	0.000
101	A	128	THR	0	-0.011	-0.023	18.625	0.028	0.028	0.000	0.000	0.000	0.000
102	A	129	ILE	0	-0.012	-0.009	16.630	0.020	0.020	0.000	0.000	0.000	0.000
103	A	130	GLU	-1	-0.878	-0.944	20.684	-0.163	-0.163	0.000	0.000	0.000	0.000
104	A	131	ALA	0	-0.017	0.003	23.783	0.021	0.021	0.000	0.000	0.000	0.000
105	A	132	LEU	0	-0.040	-0.037	18.988	0.019	0.019	0.000	0.000	0.000	0.000
106	A	133	ALA	0	0.004	0.004	23.468	0.019	0.019	0.000	0.000	0.000	0.000
107	A	134	ALA	0	0.010	0.014	25.297	0.015	0.015	0.000	0.000	0.000	0.000
108	A	135	LYS	1	0.797	0.926	26.678	0.108	0.108	0.000	0.000	0.000	0.000
109	A	136	ASN	0	-0.061	-0.025	27.478	0.009	0.009	0.000	0.000	0.000	0.000
110	A	137	LEU	0	0.014	0.013	23.716	0.010	0.010	0.000	0.000	0.000	0.000
111	A	138	LEU	0	0.002	0.008	19.841	0.001	0.001	0.000	0.000	0.000	0.000
112	A	139	SER	0	-0.010	0.001	21.702	0.004	0.004	0.000	0.000	0.000	0.000
113	A	140	GLU	-1	-0.839	-0.934	23.176	-0.087	-0.087	0.000	0.000	0.000	0.000
114	A	141	GLN	0	-0.058	-0.032	21.712	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	142	VAL	0	-0.032	0.010	18.104	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	143	MET	0	-0.037	-0.001	14.096	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	144	VAL	0	0.044	0.022	14.738	0.005	0.005	0.000	0.000	0.000	0.000
118	A	145	VAL	0	-0.056	-0.029	8.213	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	146	CYS	0	-0.001	0.003	10.610	0.025	0.025	0.000	0.000	0.000	0.000
120	A	147	GLU	-1	-0.930	-0.956	2.955	-7.642	-6.057	0.210	-0.874	-0.920	-0.009
121	A	148	THR	0	0.042	0.008	7.663	0.215	0.215	0.000	0.000	0.000	0.000
122	A	149	ASP	-1	-0.858	-0.927	8.030	-1.298	-1.298	0.000	0.000	0.000	0.000
123	A	150	LYS	1	0.874	0.928	9.853	0.862	0.862	0.000	0.000	0.000	0.000
124	A	151	THR	0	-0.026	-0.021	10.975	0.060	0.060	0.000	0.000	0.000	0.000
125	A	152	VAL	0	0.032	0.048	12.929	0.097	0.097	0.000	0.000	0.000	0.000
126	A	153	LEU	0	-0.019	-0.002	14.466	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	154	LEU	0	0.015	0.005	13.437	0.025	0.025	0.000	0.000	0.000	0.000
128	A	155	PRO	0	-0.005	0.013	17.539	0.013	0.013	0.000	0.000	0.000	0.000
129	A	156	LYS	1	1.019	0.999	19.634	0.221	0.221	0.000	0.000	0.000	0.000
130	A	157	GLU	-1	-0.917	-0.950	21.175	-0.179	-0.179	0.000	0.000	0.000	0.000
131	A	158	ILE	0	-0.041	-0.016	18.824	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	159	ALA	0	0.037	0.037	22.862	0.004	0.004	0.000	0.000	0.000	0.000
133	A	160	THR	0	-0.004	-0.005	25.133	0.002	0.002	0.000	0.000	0.000	0.000
134	A	161	LEU	0	-0.067	-0.028	19.233	0.001	0.001	0.000	0.000	0.000	0.000
135	A	162	GLY	0	0.079	0.029	21.003	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	163	ILE	0	-0.082	-0.033	15.602	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	164	TRP	0	-0.003	0.004	14.020	0.023	0.023	0.000	0.000	0.000	0.000
138	A	165	LYS	1	0.847	0.914	12.859	0.239	0.239	0.000	0.000	0.000	0.000
139	A	166	GLU	-1	-0.892	-0.942	11.766	-0.500	-0.500	0.000	0.000	0.000	0.000
140	A	167	LYS	1	0.871	0.948	8.105	0.654	0.654	0.000	0.000	0.000	0.000
141	A	168	ILE	0	0.025	0.013	8.253	-0.213	-0.213	0.000	0.000	0.000	0.000
142	A	169	TYR	0	-0.010	-0.031	3.487	-0.081	0.343	0.021	-0.103	-0.342	-0.001
143	A	170	GLY	0	0.025	0.028	5.529	-0.404	-0.404	0.000	0.000	0.000	0.000
144	A	171	ILE	0	-0.037	-0.058	6.265	0.247	0.247	0.000	0.000	0.000	0.000
145	A	172	SER	0	0.033	0.030	4.253	-0.563	-0.414	0.000	-0.023	-0.126	0.000
146	A	173	LYS	1	0.882	0.917	6.551	0.982	0.982	0.000	0.000	0.000	0.000
147	A	174	VAL	0	0.028	0.033	4.971	-0.111	-0.111	0.000	0.000	0.000	0.000
148	A	175	THR	0	-0.017	-0.014	7.942	0.220	0.220	0.000	0.000	0.000	0.000
149	A	176	VAL	0	-0.020	-0.011	10.769	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	177	TYR	0	0.007	-0.028	13.019	0.017	0.017	0.000	0.000	0.000	0.000
151	A	178	VAL	0	-0.032	-0.013	16.615	0.007	0.007	0.000	0.000	0.000	0.000
152	A	179	ASN	0	0.068	0.022	19.218	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	180	GLU	-1	-0.888	-0.950	22.984	-0.108	-0.108	0.000	0.000	0.000	0.000
154	A	181	GLY	0	-0.008	0.001	25.592	0.005	0.005	0.000	0.000	0.000	0.000
155	A	182	HIS	0	-0.035	0.023	18.806	0.015	0.015	0.000	0.000	0.000	0.000
156	A	183	HIS	0	0.031	0.013	23.179	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	184	HIS	0	0.007	0.003	21.713	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	185	HIS	1	0.810	0.862	16.238	0.096	0.096	0.000	0.000	0.000	0.000
159	A	186	HIS	0	-0.007	0.012	17.835	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	187	HIS	0	0.019	0.004	18.459	0.006	0.006	0.000	0.000	0.000	0.000

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