FMO DATABASE

FMODB ID: Z2Q8N

Calculation Name: 2ESR-A-Xray310

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	161
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1577082.790999
FMO2-HF: Nuclear repulsion	1514824.314613
FMO2-HF: Total energy	-62258.476386
FMO2-MP2: Total energy	-62439.028359

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:27:ACE )

Summations of interaction energy for fragment #1(A:27:ACE )

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.
0.857	1.915	-0.004	-0.479	-0.575	-0.001

Interaction energy analysis for fragmet #1(A:27:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.009

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	29	ARG	1	0.983	0.983	3.863	0.371	1.346	-0.004	-0.469	-0.502	-0.001
4	A	30	GLY	0	-0.004	0.017	4.248	0.082	0.165	0.000	-0.010	-0.073	0.000
5	A	31	ALA	0	-0.006	-0.007	5.526	0.136	0.136	0.000	0.000	0.000	0.000
6	A	32	ILE	0	0.043	0.022	7.524	0.221	0.221	0.000	0.000	0.000	0.000
7	A	33	PHE	0	0.013	-0.016	8.830	0.118	0.118	0.000	0.000	0.000	0.000
8	A	34	ASN	0	-0.006	0.018	8.977	0.127	0.127	0.000	0.000	0.000	0.000
9	A	35	MET	0	-0.102	-0.029	11.724	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	36	ILE	0	0.007	-0.009	13.525	0.036	0.036	0.000	0.000	0.000	0.000
11	A	37	GLY	0	0.018	0.039	14.210	0.025	0.025	0.000	0.000	0.000	0.000
12	A	38	PRO	0	-0.055	-0.027	12.884	0.000	0.000	0.000	0.000	0.000	0.000
13	A	39	TYR	0	0.014	0.003	13.955	0.038	0.038	0.000	0.000	0.000	0.000
14	A	40	PHE	0	0.013	-0.007	14.716	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	41	ASN	0	-0.027	-0.017	19.452	0.011	0.011	0.000	0.000	0.000	0.000
16	A	42	GLY	0	0.012	0.012	22.033	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	43	GLY	0	0.041	0.010	23.358	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	44	ARG	1	0.875	0.922	23.177	0.020	0.020	0.000	0.000	0.000	0.000
19	A	45	VAL	0	0.023	0.005	17.342	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	46	LEU	0	-0.016	0.002	20.622	0.011	0.011	0.000	0.000	0.000	0.000
21	A	47	ASP	-1	-0.865	-0.950	15.396	-0.138	-0.138	0.000	0.000	0.000	0.000
22	A	48	LEU	0	0.024	0.003	18.763	0.017	0.017	0.000	0.000	0.000	0.000
23	A	49	PHE	0	-0.003	-0.016	18.779	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	50	ALA	0	0.039	0.025	16.667	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	51	GLY	0	0.069	0.037	15.021	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	52	SER	0	-0.041	-0.043	11.870	0.016	0.016	0.000	0.000	0.000	0.000
27	A	53	GLY	0	0.028	0.014	13.891	0.039	0.039	0.000	0.000	0.000	0.000
28	A	54	GLY	0	-0.017	-0.009	9.875	0.024	0.024	0.000	0.000	0.000	0.000
29	A	55	LEU	0	0.039	0.015	9.299	0.056	0.056	0.000	0.000	0.000	0.000
30	A	56	ALA	0	0.086	0.041	11.542	0.033	0.033	0.000	0.000	0.000	0.000
31	A	57	ILE	0	-0.022	-0.011	12.566	0.024	0.024	0.000	0.000	0.000	0.000
32	A	58	GLU	-1	-0.901	-0.941	8.919	0.402	0.402	0.000	0.000	0.000	0.000
33	A	59	ALA	0	0.035	0.005	11.748	0.007	0.007	0.000	0.000	0.000	0.000
34	A	60	VAL	0	-0.035	-0.010	14.533	0.007	0.007	0.000	0.000	0.000	0.000
35	A	61	SER	0	-0.065	-0.020	13.145	0.000	0.000	0.000	0.000	0.000	0.000
36	A	62	ARG	1	0.794	0.885	8.387	-0.174	-0.174	0.000	0.000	0.000	0.000
37	A	63	GLY	0	0.044	0.021	15.301	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	64	MET	0	-0.071	0.001	17.938	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	65	SER	0	-0.036	-0.031	20.039	0.012	0.012	0.000	0.000	0.000	0.000
40	A	66	ALA	0	-0.024	-0.013	22.249	0.009	0.009	0.000	0.000	0.000	0.000
41	A	67	ALA	0	0.009	0.007	19.185	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	68	VAL	0	0.002	0.015	21.149	0.009	0.009	0.000	0.000	0.000	0.000
43	A	69	LEU	0	-0.015	-0.011	16.882	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	70	VAL	0	0.008	0.012	20.816	0.010	0.010	0.000	0.000	0.000	0.000
45	A	71	GLU	-1	-0.814	-0.893	19.065	-0.099	-0.099	0.000	0.000	0.000	0.000
46	A	72	LYS	1	0.922	0.980	21.810	0.045	0.045	0.000	0.000	0.000	0.000
47	A	73	ASN	0	-0.031	-0.001	21.129	0.019	0.019	0.000	0.000	0.000	0.000
48	A	74	ARG	1	0.952	0.932	22.512	0.010	0.010	0.000	0.000	0.000	0.000
49	A	75	LYS	1	0.919	0.955	20.467	0.036	0.036	0.000	0.000	0.000	0.000
50	A	76	ALA	0	0.010	0.019	17.983	0.011	0.011	0.000	0.000	0.000	0.000
51	A	77	GLN	0	0.087	0.037	18.522	0.010	0.010	0.000	0.000	0.000	0.000
52	A	78	ALA	0	-0.018	-0.003	20.826	0.009	0.009	0.000	0.000	0.000	0.000
53	A	79	ILE	0	0.002	0.003	14.406	0.010	0.010	0.000	0.000	0.000	0.000
54	A	80	ILE	0	0.020	0.016	16.451	0.022	0.022	0.000	0.000	0.000	0.000
55	A	81	GLN	0	-0.038	-0.034	17.481	0.007	0.007	0.000	0.000	0.000	0.000
56	A	82	ASP	-1	-0.858	-0.915	17.898	0.093	0.093	0.000	0.000	0.000	0.000
57	A	83	ASN	0	-0.073	-0.062	13.162	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	84	ILE	0	0.016	0.017	15.789	0.021	0.021	0.000	0.000	0.000	0.000
59	A	85	ILE	0	0.053	0.059	18.279	0.007	0.007	0.000	0.000	0.000	0.000
60	A	86	MET	0	-0.051	-0.015	13.364	0.008	0.008	0.000	0.000	0.000	0.000
61	A	87	THR	0	-0.064	-0.055	15.305	0.015	0.015	0.000	0.000	0.000	0.000
62	A	88	LYS	1	0.839	0.925	17.589	-0.198	-0.198	0.000	0.000	0.000	0.000
63	A	89	ALA	0	0.011	-0.001	20.327	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	90	GLU	-1	-0.857	-0.950	21.427	0.058	0.058	0.000	0.000	0.000	0.000
65	A	91	ASN	0	-0.013	-0.004	22.377	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	92	ARG	1	0.837	0.950	20.917	-0.062	-0.062	0.000	0.000	0.000	0.000
67	A	93	PHE	0	-0.001	-0.001	17.174	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	94	THR	0	-0.005	0.008	22.287	0.001	0.001	0.000	0.000	0.000	0.000
69	A	95	LEU	0	-0.028	-0.001	20.663	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	96	LEU	0	0.005	-0.006	23.621	0.003	0.003	0.000	0.000	0.000	0.000
71	A	97	LYN	0	0.048	0.040	24.716	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	98	MET	0	-0.094	-0.057	26.194	0.004	0.004	0.000	0.000	0.000	0.000
73	A	99	GLU	-1	-0.822	-0.936	26.306	-0.059	-0.059	0.000	0.000	0.000	0.000
74	A	100	ALA	0	0.014	0.013	24.379	0.004	0.004	0.000	0.000	0.000	0.000
75	A	101	GLU	-1	-0.902	-0.955	26.298	-0.064	-0.064	0.000	0.000	0.000	0.000
76	A	102	ARG	0	0.071	0.035	29.724	0.003	0.003	0.000	0.000	0.000	0.000
77	A	103	ALA	0	-0.012	-0.024	27.089	0.004	0.004	0.000	0.000	0.000	0.000
78	A	104	ILE	0	0.031	0.014	26.742	0.004	0.004	0.000	0.000	0.000	0.000
79	A	105	ASP	-1	-0.908	-0.975	29.646	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	106	CYS	0	-0.086	-0.039	31.667	0.005	0.005	0.000	0.000	0.000	0.000
81	A	107	LEU	0	-0.063	-0.011	26.647	0.004	0.004	0.000	0.000	0.000	0.000
82	A	108	THR	0	0.006	-0.010	30.796	0.000	0.000	0.000	0.000	0.000	0.000
83	A	109	GLY	0	-0.028	-0.002	30.407	0.000	0.000	0.000	0.000	0.000	0.000
84	A	110	ARG	1	0.897	0.941	29.460	0.036	0.036	0.000	0.000	0.000	0.000
85	A	111	PHE	0	-0.007	-0.017	23.956	0.006	0.006	0.000	0.000	0.000	0.000
86	A	112	ASP	-1	-0.833	-0.914	23.223	-0.037	-0.037	0.000	0.000	0.000	0.000
87	A	113	LEU	0	-0.030	-0.001	16.160	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	114	VAL	0	0.023	0.007	20.145	0.011	0.011	0.000	0.000	0.000	0.000
89	A	115	PHE	0	-0.020	-0.013	13.734	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	116	LEU	0	0.002	-0.016	17.152	0.024	0.024	0.000	0.000	0.000	0.000
91	A	117	ASP	-1	-0.876	-0.934	13.537	-0.379	-0.379	0.000	0.000	0.000	0.000
92	A	118	PRO	0	-0.020	0.000	16.748	0.016	0.016	0.000	0.000	0.000	0.000
93	A	119	PRO	0	0.020	0.009	19.769	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	120	TYR	0	0.013	-0.006	21.739	0.005	0.005	0.000	0.000	0.000	0.000
95	A	121	ALA	0	0.046	0.035	19.823	0.006	0.006	0.000	0.000	0.000	0.000
96	A	122	LYS	1	0.974	0.985	21.701	0.133	0.133	0.000	0.000	0.000	0.000
97	A	123	GLU	-1	-0.940	-0.972	24.173	-0.097	-0.097	0.000	0.000	0.000	0.000
98	A	124	THR	0	0.026	-0.006	23.598	0.012	0.012	0.000	0.000	0.000	0.000
99	A	125	ILE	0	-0.011	0.004	19.428	0.005	0.005	0.000	0.000	0.000	0.000
100	A	126	VAL	0	0.005	0.001	23.706	0.007	0.007	0.000	0.000	0.000	0.000
101	A	127	ALA	0	0.028	0.019	27.126	0.008	0.008	0.000	0.000	0.000	0.000
102	A	128	THR	0	-0.014	-0.024	24.149	0.009	0.009	0.000	0.000	0.000	0.000
103	A	129	ILE	0	-0.012	-0.008	23.006	0.006	0.006	0.000	0.000	0.000	0.000
104	A	130	GLU	-1	-0.879	-0.944	26.832	-0.069	-0.069	0.000	0.000	0.000	0.000
105	A	131	ALA	0	-0.016	0.002	29.476	0.007	0.007	0.000	0.000	0.000	0.000
106	A	132	LEU	0	-0.035	-0.035	24.537	0.006	0.006	0.000	0.000	0.000	0.000
107	A	133	ALA	0	-0.002	0.003	29.142	0.006	0.006	0.000	0.000	0.000	0.000
108	A	134	ALA	0	0.012	0.015	31.226	0.006	0.006	0.000	0.000	0.000	0.000
109	A	135	LYS	1	0.795	0.925	32.056	0.046	0.046	0.000	0.000	0.000	0.000
110	A	136	ASN	0	-0.061	-0.025	33.012	0.003	0.003	0.000	0.000	0.000	0.000
111	A	137	LEU	0	0.013	0.013	28.708	0.003	0.003	0.000	0.000	0.000	0.000
112	A	138	LEU	0	0.001	0.006	25.415	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	139	SER	0	-0.008	0.002	26.327	0.003	0.003	0.000	0.000	0.000	0.000
114	A	140	GLU	-1	-0.842	-0.935	28.477	-0.049	-0.049	0.000	0.000	0.000	0.000
115	A	141	GLN	0	-0.059	-0.031	26.032	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	142	VAL	0	-0.033	0.009	23.617	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	143	MET	0	-0.029	0.002	18.788	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	144	VAL	0	0.036	0.018	20.543	0.002	0.002	0.000	0.000	0.000	0.000
119	A	145	VAL	0	-0.045	-0.024	14.060	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	146	CYS	0	-0.008	-0.001	16.823	0.013	0.013	0.000	0.000	0.000	0.000
121	A	147	GLU	-1	-0.927	-0.954	9.425	-0.913	-0.913	0.000	0.000	0.000	0.000
122	A	148	THR	0	0.041	0.006	14.158	0.051	0.051	0.000	0.000	0.000	0.000
123	A	149	ASP	-1	-0.862	-0.929	14.469	-0.403	-0.403	0.000	0.000	0.000	0.000
124	A	150	LYS	1	0.878	0.931	14.491	0.439	0.439	0.000	0.000	0.000	0.000
125	A	151	THR	0	-0.030	-0.023	16.590	0.019	0.019	0.000	0.000	0.000	0.000
126	A	152	VAL	0	0.031	0.047	19.398	0.032	0.032	0.000	0.000	0.000	0.000
127	A	153	LEU	0	-0.018	-0.001	20.740	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	154	LEU	0	0.017	0.005	20.002	0.013	0.013	0.000	0.000	0.000	0.000
129	A	155	PRO	0	-0.009	0.010	23.989	0.001	0.001	0.000	0.000	0.000	0.000
130	A	156	LYS	1	1.020	1.000	26.021	0.111	0.111	0.000	0.000	0.000	0.000
131	A	157	GLU	-1	-0.916	-0.948	27.447	-0.085	-0.085	0.000	0.000	0.000	0.000
132	A	158	ILE	0	-0.043	-0.017	25.368	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	159	ALA	0	0.036	0.036	29.388	0.001	0.001	0.000	0.000	0.000	0.000
134	A	160	THR	0	-0.004	-0.005	31.252	0.001	0.001	0.000	0.000	0.000	0.000
135	A	161	LEU	0	-0.065	-0.027	25.397	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	162	GLY	0	0.076	0.027	27.160	0.000	0.000	0.000	0.000	0.000	0.000
137	A	163	ILE	0	-0.088	-0.035	21.626	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	164	TRP	0	0.004	0.007	18.612	0.001	0.001	0.000	0.000	0.000	0.000
139	A	165	LYS	1	0.855	0.919	17.023	0.174	0.174	0.000	0.000	0.000	0.000
140	A	166	GLU	-1	-0.900	-0.946	17.536	-0.214	-0.214	0.000	0.000	0.000	0.000
141	A	167	LYS	1	0.877	0.950	11.702	0.466	0.466	0.000	0.000	0.000	0.000
142	A	168	ILE	0	0.021	0.010	13.906	-0.051	-0.051	0.000	0.000	0.000	0.000
143	A	169	TYR	0	-0.005	-0.029	9.457	0.005	0.005	0.000	0.000	0.000	0.000
144	A	170	GLY	0	0.027	0.030	9.192	-0.144	-0.144	0.000	0.000	0.000	0.000
145	A	171	ILE	0	-0.042	-0.060	10.171	0.168	0.168	0.000	0.000	0.000	0.000
146	A	172	SER	0	0.032	0.030	9.838	0.016	0.016	0.000	0.000	0.000	0.000
147	A	173	LYS	1	0.882	0.916	12.246	0.271	0.271	0.000	0.000	0.000	0.000
148	A	174	VAL	0	0.030	0.033	11.091	0.007	0.007	0.000	0.000	0.000	0.000
149	A	175	THR	0	-0.014	-0.014	14.197	0.033	0.033	0.000	0.000	0.000	0.000
150	A	176	VAL	0	-0.020	-0.010	16.703	0.001	0.001	0.000	0.000	0.000	0.000
151	A	177	TYR	0	0.001	-0.030	19.140	0.004	0.004	0.000	0.000	0.000	0.000
152	A	178	VAL	0	-0.023	-0.009	22.646	0.001	0.001	0.000	0.000	0.000	0.000
153	A	179	ASN	0	0.063	0.019	25.002	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	180	GLU	-1	-0.891	-0.951	28.621	-0.059	-0.059	0.000	0.000	0.000	0.000
155	A	181	GLY	0	-0.011	-0.001	31.199	0.001	0.001	0.000	0.000	0.000	0.000
156	A	182	HIS	0	-0.035	0.023	23.479	0.000	0.000	0.000	0.000	0.000	0.000
157	A	183	HIS	0	0.025	0.008	27.501	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	184	HIS	0	0.001	0.000	25.676	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	185	HIS	1	0.801	0.856	19.572	0.093	0.093	0.000	0.000	0.000	0.000
160	A	186	HIS	0	-0.046	-0.007	18.967	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	187	HIS	-1	-0.908	-0.958	19.621	-0.039	-0.039	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:27:ACE )