FMO DATABASE

FMODB ID: N1JGQ

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	OptAll
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1571713.370321
FMO2-HF: Nuclear repulsion	1509604.911702
FMO2-HF: Total energy	-62108.458619
FMO2-MP2: Total energy	-62288.468246

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.
-8.94	-2.233	1.7	-3.056	-5.348	-0.017

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 : 0.054 / q_NPA : 0.013

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	0.018	0.017	3.576	-2.645	-0.975	-0.007	-0.745	-0.919	0.001
4	A	31	ALA	0	-0.020	-0.006	3.840	-0.353	0.211	0.006	-0.185	-0.385	0.001
5	A	32	ILE	0	0.033	0.022	2.493	-0.475	0.300	0.829	-0.310	-1.294	-0.001
6	A	33	PHE	0	0.041	0.003	5.141	0.096	0.210	-0.001	-0.008	-0.105	0.000
7	A	34	ASN	0	-0.011	-0.014	8.078	0.133	0.133	0.000	0.000	0.000	0.000
8	A	35	MET	0	-0.061	-0.005	7.793	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	36	ILE	0	-0.001	0.004	9.499	0.037	0.037	0.000	0.000	0.000	0.000
10	A	37	GLY	0	0.045	0.045	11.841	0.038	0.038	0.000	0.000	0.000	0.000
11	A	38	PRO	0	-0.053	-0.023	12.211	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	39	TYR	0	0.000	0.007	13.218	0.084	0.084	0.000	0.000	0.000	0.000
13	A	40	PHE	0	0.013	-0.009	12.124	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	41	ASN	0	-0.007	-0.019	17.870	0.009	0.009	0.000	0.000	0.000	0.000
15	A	42	GLY	0	0.036	0.030	20.453	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	43	GLY	0	0.026	0.016	20.494	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	44	ARG	1	0.851	0.921	20.617	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	45	VAL	0	0.014	-0.004	14.071	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	46	LEU	0	-0.009	0.005	16.540	0.015	0.015	0.000	0.000	0.000	0.000
20	A	47	ASP	-1	-0.843	-0.942	12.158	0.135	0.135	0.000	0.000	0.000	0.000
21	A	48	LEU	0	0.024	0.004	14.813	0.032	0.032	0.000	0.000	0.000	0.000
22	A	49	PHE	0	0.005	-0.017	14.276	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	50	ALA	0	0.051	0.043	12.950	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	51	GLY	0	0.111	0.065	11.819	0.081	0.081	0.000	0.000	0.000	0.000
25	A	52	SER	0	-0.145	-0.110	10.113	0.059	0.059	0.000	0.000	0.000	0.000
26	A	53	GLY	0	0.013	0.008	11.919	0.097	0.097	0.000	0.000	0.000	0.000
27	A	54	GLY	0	-0.005	-0.004	8.404	0.021	0.021	0.000	0.000	0.000	0.000
28	A	55	LEU	0	0.008	0.004	5.569	0.290	0.290	0.000	0.000	0.000	0.000
29	A	56	ALA	0	0.080	0.027	9.049	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	57	ILE	0	-0.026	-0.006	11.824	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	58	GLU	-1	-0.814	-0.867	8.093	1.652	1.652	0.000	0.000	0.000	0.000
32	A	59	ALA	0	0.031	0.001	10.891	-0.105	-0.105	0.000	0.000	0.000	0.000
33	A	60	VAL	0	-0.026	-0.008	12.992	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	61	SER	0	-0.069	-0.034	13.176	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	62	ARG	1	0.776	0.876	8.357	-0.576	-0.576	0.000	0.000	0.000	0.000
36	A	63	GLY	0	0.016	0.011	15.084	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	64	MET	0	-0.060	0.003	15.649	-0.033	-0.033	0.000	0.000	0.000	0.000
38	A	65	SER	0	0.017	0.007	18.446	0.023	0.023	0.000	0.000	0.000	0.000
39	A	66	ALA	0	-0.016	0.000	20.675	0.017	0.017	0.000	0.000	0.000	0.000
40	A	67	ALA	0	0.003	0.004	16.811	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	68	VAL	0	-0.017	0.000	18.842	0.008	0.008	0.000	0.000	0.000	0.000
42	A	69	LEU	0	0.003	0.009	14.913	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	70	VAL	0	-0.004	-0.002	17.419	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	71	GLU	-1	-0.782	-0.878	16.025	0.006	0.006	0.000	0.000	0.000	0.000
45	A	72	LYS	1	0.784	0.880	18.792	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	73	ASN	0	-0.038	-0.012	18.498	0.026	0.026	0.000	0.000	0.000	0.000
47	A	74	ARG	1	0.961	0.935	19.918	-0.052	-0.052	0.000	0.000	0.000	0.000
48	A	75	LYS	1	0.914	0.949	18.517	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	76	ALA	0	0.052	0.042	15.833	0.031	0.031	0.000	0.000	0.000	0.000
50	A	77	GLN	0	0.047	0.015	16.850	0.051	0.051	0.000	0.000	0.000	0.000
51	A	78	ALA	0	-0.005	0.007	19.417	0.020	0.020	0.000	0.000	0.000	0.000
52	A	79	ILE	0	0.055	0.030	13.507	0.022	0.022	0.000	0.000	0.000	0.000
53	A	80	ILE	0	0.012	0.013	14.518	0.072	0.072	0.000	0.000	0.000	0.000
54	A	81	GLN	0	-0.031	-0.022	16.133	0.009	0.009	0.000	0.000	0.000	0.000
55	A	82	ASP	-1	-0.876	-0.928	17.823	0.309	0.309	0.000	0.000	0.000	0.000
56	A	83	ASN	0	-0.077	-0.059	12.751	0.162	0.162	0.000	0.000	0.000	0.000
57	A	84	ILE	0	0.011	0.004	15.777	0.022	0.022	0.000	0.000	0.000	0.000
58	A	85	ILE	0	0.035	0.045	17.992	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	86	MET	0	-0.034	-0.013	14.664	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	87	THR	0	-0.059	-0.047	15.978	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	88	LYS	1	0.830	0.916	18.125	-0.421	-0.421	0.000	0.000	0.000	0.000
62	A	89	ALA	0	0.000	-0.005	20.406	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	90	GLU	-1	-0.889	-0.947	21.114	0.206	0.206	0.000	0.000	0.000	0.000
64	A	91	ASN	0	0.005	-0.009	22.156	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	92	ARG	1	0.817	0.917	20.267	-0.238	-0.238	0.000	0.000	0.000	0.000
66	A	93	PHE	0	0.025	0.007	15.654	0.009	0.009	0.000	0.000	0.000	0.000
67	A	94	THR	0	-0.011	-0.003	20.562	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	95	LEU	0	-0.031	-0.003	18.557	0.004	0.004	0.000	0.000	0.000	0.000
69	A	96	LEU	0	0.014	0.008	21.292	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	97	LYN	0	0.040	0.046	22.064	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	98	MET	0	-0.063	-0.035	23.314	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	99	GLU	-1	-0.816	-0.915	22.819	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	100	ALA	0	0.020	0.014	19.656	0.006	0.006	0.000	0.000	0.000	0.000
74	A	101	GLU	-1	-0.885	-0.942	21.662	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	102	ARG	0	0.139	0.069	24.801	0.010	0.010	0.000	0.000	0.000	0.000
76	A	103	ALA	0	-0.010	-0.007	22.939	0.007	0.007	0.000	0.000	0.000	0.000
77	A	104	ILE	0	0.006	-0.006	21.177	0.005	0.005	0.000	0.000	0.000	0.000
78	A	105	ASP	-1	-0.841	-0.924	25.019	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	106	CYS	0	-0.101	-0.049	28.065	0.005	0.005	0.000	0.000	0.000	0.000
80	A	107	LEU	0	-0.048	-0.012	22.701	0.009	0.009	0.000	0.000	0.000	0.000
81	A	108	THR	0	0.014	-0.004	27.156	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	109	GLY	0	-0.026	0.000	26.860	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	110	ARG	1	0.808	0.873	25.094	0.030	0.030	0.000	0.000	0.000	0.000
84	A	111	PHE	0	-0.007	-0.015	19.721	0.018	0.018	0.000	0.000	0.000	0.000
85	A	112	ASP	-1	-0.799	-0.882	19.646	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	113	LEU	0	-0.045	-0.011	12.042	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	114	VAL	0	0.008	-0.003	14.731	0.033	0.033	0.000	0.000	0.000	0.000
88	A	115	PHE	0	-0.004	-0.007	8.631	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	116	LEU	0	0.019	-0.001	11.414	0.060	0.060	0.000	0.000	0.000	0.000
90	A	117	ASP	-1	-0.897	-0.949	8.537	-0.835	-0.835	0.000	0.000	0.000	0.000
91	A	118	PRO	0	-0.003	0.023	10.851	0.069	0.069	0.000	0.000	0.000	0.000
92	A	119	PRO	0	0.030	0.007	14.223	-0.043	-0.043	0.000	0.000	0.000	0.000
93	A	120	TYR	0	-0.013	-0.017	16.406	0.010	0.010	0.000	0.000	0.000	0.000
94	A	121	ALA	0	0.032	0.022	13.498	0.006	0.006	0.000	0.000	0.000	0.000
95	A	122	LYS	1	0.866	0.913	14.971	0.242	0.242	0.000	0.000	0.000	0.000
96	A	123	GLU	-1	-0.796	-0.879	17.197	-0.199	-0.199	0.000	0.000	0.000	0.000
97	A	124	THR	0	0.002	-0.016	17.408	0.025	0.025	0.000	0.000	0.000	0.000
98	A	125	ILE	0	0.000	0.013	12.696	0.017	0.017	0.000	0.000	0.000	0.000
99	A	126	VAL	0	0.015	0.007	17.077	0.020	0.020	0.000	0.000	0.000	0.000
100	A	127	ALA	0	0.013	0.008	20.415	0.017	0.017	0.000	0.000	0.000	0.000
101	A	128	THR	0	-0.020	-0.027	18.270	0.024	0.024	0.000	0.000	0.000	0.000
102	A	129	ILE	0	-0.007	-0.007	16.623	0.017	0.017	0.000	0.000	0.000	0.000
103	A	130	GLU	-1	-0.831	-0.919	20.786	-0.108	-0.108	0.000	0.000	0.000	0.000
104	A	131	ALA	0	-0.013	0.007	23.849	0.014	0.014	0.000	0.000	0.000	0.000
105	A	132	LEU	0	-0.031	-0.027	19.290	0.014	0.014	0.000	0.000	0.000	0.000
106	A	133	ALA	0	0.011	0.008	23.627	0.011	0.011	0.000	0.000	0.000	0.000
107	A	134	ALA	0	0.010	0.012	25.421	0.009	0.009	0.000	0.000	0.000	0.000
108	A	135	LYS	1	0.775	0.885	26.797	0.036	0.036	0.000	0.000	0.000	0.000
109	A	136	ASN	0	-0.066	-0.030	27.529	0.009	0.009	0.000	0.000	0.000	0.000
110	A	137	LEU	0	0.001	0.007	23.863	0.007	0.007	0.000	0.000	0.000	0.000
111	A	138	LEU	0	-0.001	0.011	20.088	0.007	0.007	0.000	0.000	0.000	0.000
112	A	139	SER	0	-0.018	-0.025	22.358	0.000	0.000	0.000	0.000	0.000	0.000
113	A	140	GLU	-1	-0.783	-0.898	23.352	-0.056	-0.056	0.000	0.000	0.000	0.000
114	A	141	GLN	0	-0.057	-0.030	22.006	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	142	VAL	0	-0.047	0.001	18.053	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	143	MET	0	-0.034	-0.008	14.212	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	144	VAL	0	0.041	0.013	14.839	0.015	0.015	0.000	0.000	0.000	0.000
118	A	145	VAL	0	-0.042	-0.014	8.323	-0.059	-0.059	0.000	0.000	0.000	0.000
119	A	146	CYS	0	-0.013	0.002	10.580	0.075	0.075	0.000	0.000	0.000	0.000
120	A	147	GLU	-1	-0.876	-0.927	2.876	-7.958	-5.599	0.322	-1.354	-1.326	-0.014
121	A	148	THR	0	0.052	0.023	7.520	0.210	0.210	0.000	0.000	0.000	0.000
122	A	149	ASP	-1	-0.844	-0.929	7.782	-0.985	-0.985	0.000	0.000	0.000	0.000
123	A	150	LYS	1	0.840	0.913	9.545	0.815	0.815	0.000	0.000	0.000	0.000
124	A	151	THR	0	-0.028	-0.013	10.657	0.048	0.048	0.000	0.000	0.000	0.000
125	A	152	VAL	0	-0.010	0.009	12.754	0.079	0.079	0.000	0.000	0.000	0.000
126	A	153	LEU	0	-0.023	-0.013	14.143	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	154	LEU	0	0.001	0.001	13.162	0.012	0.012	0.000	0.000	0.000	0.000
128	A	155	PRO	0	0.006	0.019	17.465	0.005	0.005	0.000	0.000	0.000	0.000
129	A	156	LYS	1	0.997	0.978	19.550	0.220	0.220	0.000	0.000	0.000	0.000
130	A	157	GLU	-1	-0.920	-0.949	20.733	-0.149	-0.149	0.000	0.000	0.000	0.000
131	A	158	ILE	0	-0.042	-0.028	18.819	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	159	ALA	0	0.019	0.015	22.867	0.003	0.003	0.000	0.000	0.000	0.000
133	A	160	THR	0	-0.014	0.006	24.995	0.001	0.001	0.000	0.000	0.000	0.000
134	A	161	LEU	0	-0.050	-0.028	19.461	0.001	0.001	0.000	0.000	0.000	0.000
135	A	162	GLY	0	0.064	0.028	20.661	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	163	ILE	0	-0.086	-0.037	15.070	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	164	TRP	0	0.020	0.018	13.832	0.004	0.004	0.000	0.000	0.000	0.000
138	A	165	LYS	1	0.825	0.902	12.588	0.274	0.274	0.000	0.000	0.000	0.000
139	A	166	GLU	-1	-0.833	-0.906	11.502	-0.461	-0.461	0.000	0.000	0.000	0.000
140	A	167	LYS	1	0.889	0.944	8.016	0.723	0.723	0.000	0.000	0.000	0.000
141	A	168	ILE	0	0.024	0.025	8.042	-0.173	-0.173	0.000	0.000	0.000	0.000
142	A	169	TYR	0	-0.033	-0.032	2.799	-0.357	0.594	0.547	-0.405	-1.092	-0.004
143	A	170	GLY	0	0.023	0.019	5.335	-0.266	-0.266	0.000	0.000	0.000	0.000
144	A	171	ILE	0	-0.006	-0.014	5.934	0.263	0.263	0.000	0.000	0.000	0.000
145	A	172	SER	0	-0.015	-0.015	3.304	0.318	0.525	0.005	-0.045	-0.166	0.000
146	A	173	LYS	1	0.850	0.901	6.392	0.776	0.776	0.000	0.000	0.000	0.000
147	A	174	VAL	0	0.028	0.030	4.729	-0.118	-0.051	-0.001	-0.004	-0.061	0.000
148	A	175	THR	0	-0.008	-0.016	7.568	0.156	0.156	0.000	0.000	0.000	0.000
149	A	176	VAL	0	-0.012	-0.011	10.528	0.001	0.001	0.000	0.000	0.000	0.000
150	A	177	TYR	0	0.019	-0.007	12.898	0.010	0.010	0.000	0.000	0.000	0.000
151	A	178	VAL	0	-0.040	-0.017	16.501	0.012	0.012	0.000	0.000	0.000	0.000
152	A	179	ASN	0	0.031	0.001	19.118	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	180	GLU	-1	-0.912	-0.961	22.939	-0.087	-0.087	0.000	0.000	0.000	0.000
154	A	181	GLY	0	0.019	0.019	25.486	0.002	0.002	0.000	0.000	0.000	0.000
155	A	182	HIS	0	-0.038	0.010	18.598	0.004	0.004	0.000	0.000	0.000	0.000
156	A	183	HIS	0	0.034	0.020	22.945	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	184	HIS	0	-0.011	-0.006	21.436	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	185	HIS	1	0.811	0.894	16.119	0.116	0.116	0.000	0.000	0.000	0.000
159	A	186	HIS	0	-0.011	-0.003	17.173	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	187	HIS	0	0.006	0.001	18.259	-0.012	-0.012	0.000	0.000	0.000	0.000

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