FMO DATABASE

FMODB ID: 667QZ

Calculation Name: 2QE7-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QE7

Chain ID: H

ChEMBL ID:

UniProt ID: Q71CG5

Base Structure: X-ray

Registration Date: 2023-03-13

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	135
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1118423.893255
FMO2-HF: Nuclear repulsion	1066735.04537
FMO2-HF: Total energy	-51688.847885
FMO2-MP2: Total energy	-51842.229431

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(H:1:MET)

Summations of interaction energy for fragment #1(H:1:MET)

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.
-12.069	-8.502	1.497	-1.934	-3.131	-0.003

Interaction energy analysis for fragmet #1(H:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.031

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	H	3	THR	0	-0.006	-0.018	3.339	-4.966	-2.682	0.015	-1.162	-1.138	0.001
4	H	4	VAL	0	0.033	0.016	5.546	0.866	0.866	0.000	0.000	0.000	0.000
5	H	5	GLN	0	-0.056	-0.013	8.768	-0.135	-0.135	0.000	0.000	0.000	0.000
6	H	6	VAL	0	-0.017	-0.016	9.948	0.184	0.184	0.000	0.000	0.000	0.000
7	H	7	ASP	-1	-0.835	-0.915	12.740	-0.641	-0.641	0.000	0.000	0.000	0.000
8	H	8	ILE	0	-0.044	-0.028	15.828	0.081	0.081	0.000	0.000	0.000	0.000
9	H	9	VAL	0	-0.035	-0.033	18.160	-0.040	-0.040	0.000	0.000	0.000	0.000
10	H	10	THR	0	-0.012	0.023	21.564	0.033	0.033	0.000	0.000	0.000	0.000
11	H	11	PRO	0	-0.003	-0.022	24.914	-0.008	-0.008	0.000	0.000	0.000	0.000
12	H	12	GLU	-1	-0.970	-0.968	28.088	-0.170	-0.170	0.000	0.000	0.000	0.000
13	H	13	ARG	1	0.941	0.960	25.350	0.197	0.197	0.000	0.000	0.000	0.000
14	H	14	LYS	1	0.928	0.955	20.336	0.341	0.341	0.000	0.000	0.000	0.000
15	H	15	VAL	0	-0.006	0.017	18.873	0.012	0.012	0.000	0.000	0.000	0.000
16	H	16	PHE	0	-0.037	-0.022	13.798	0.009	0.009	0.000	0.000	0.000	0.000
17	H	17	GLN	0	-0.053	-0.022	15.391	0.064	0.064	0.000	0.000	0.000	0.000
18	H	18	GLY	0	0.009	-0.012	12.284	-0.020	-0.020	0.000	0.000	0.000	0.000
19	H	19	GLU	-1	-0.862	-0.925	7.690	-2.048	-2.048	0.000	0.000	0.000	0.000
20	H	20	ALA	0	-0.003	-0.011	7.165	-0.179	-0.179	0.000	0.000	0.000	0.000
21	H	21	ASP	-1	-0.843	-0.906	2.139	-7.052	-6.183	1.482	-0.845	-1.506	-0.004
22	H	22	ILE	0	-0.009	-0.033	3.491	1.160	1.475	0.001	0.074	-0.390	0.000
23	H	23	VAL	0	0.011	0.011	5.663	-0.175	-0.175	0.000	0.000	0.000	0.000
24	H	24	ILE	0	-0.029	-0.026	9.382	0.224	0.224	0.000	0.000	0.000	0.000
25	H	25	ALA	0	0.043	0.015	12.682	-0.094	-0.094	0.000	0.000	0.000	0.000
26	H	26	ARG	1	0.949	0.972	16.306	-0.007	-0.007	0.000	0.000	0.000	0.000
27	H	27	GLY	0	0.066	0.021	19.850	-0.029	-0.029	0.000	0.000	0.000	0.000
28	H	28	VAL	0	-0.048	-0.036	22.034	0.003	0.003	0.000	0.000	0.000	0.000
29	H	29	GLU	-1	-0.960	-0.977	25.107	0.126	0.126	0.000	0.000	0.000	0.000
30	H	30	GLY	0	0.010	0.013	22.514	0.024	0.024	0.000	0.000	0.000	0.000
31	H	31	GLU	-1	-0.990	-1.000	17.604	0.186	0.186	0.000	0.000	0.000	0.000
32	H	32	LEU	0	-0.011	-0.007	16.405	0.049	0.049	0.000	0.000	0.000	0.000
33	H	33	GLY	0	-0.042	-0.008	12.670	-0.076	-0.076	0.000	0.000	0.000	0.000
34	H	34	VAL	0	-0.014	-0.008	11.064	0.129	0.129	0.000	0.000	0.000	0.000
35	H	35	MET	0	0.026	0.018	5.581	-0.123	-0.123	0.000	0.000	0.000	0.000
36	H	36	ALA	0	0.034	0.016	8.169	-0.239	-0.239	0.000	0.000	0.000	0.000
37	H	37	GLY	0	0.031	0.026	10.230	0.302	0.302	0.000	0.000	0.000	0.000
38	H	38	HIS	0	-0.049	-0.018	12.630	0.054	0.054	0.000	0.000	0.000	0.000
39	H	39	ILE	0	0.035	0.019	15.552	-0.035	-0.035	0.000	0.000	0.000	0.000
40	H	40	PRO	0	0.000	-0.033	18.988	-0.022	-0.022	0.000	0.000	0.000	0.000
41	H	41	LEU	0	-0.038	-0.009	17.666	0.022	0.022	0.000	0.000	0.000	0.000
42	H	42	VAL	0	0.003	0.002	20.870	-0.028	-0.028	0.000	0.000	0.000	0.000
43	H	43	THR	0	0.023	0.001	22.818	0.005	0.005	0.000	0.000	0.000	0.000
44	H	44	PRO	0	0.019	0.001	23.932	-0.015	-0.015	0.000	0.000	0.000	0.000
45	H	45	LEU	0	0.055	0.051	19.310	0.019	0.019	0.000	0.000	0.000	0.000
46	H	46	LYS	1	0.900	0.962	23.003	-0.051	-0.051	0.000	0.000	0.000	0.000
47	H	47	THR	0	-0.041	-0.032	23.823	-0.016	-0.016	0.000	0.000	0.000	0.000
48	H	48	ALA	0	-0.041	-0.017	20.571	-0.005	-0.005	0.000	0.000	0.000	0.000
49	H	49	PRO	0	-0.001	-0.010	18.151	-0.014	-0.014	0.000	0.000	0.000	0.000
50	H	50	VAL	0	0.003	-0.002	13.834	0.041	0.041	0.000	0.000	0.000	0.000
51	H	51	ARG	1	0.939	0.981	12.991	0.038	0.038	0.000	0.000	0.000	0.000
52	H	52	ILE	0	0.012	0.000	10.811	0.017	0.017	0.000	0.000	0.000	0.000
53	H	53	LYS	1	0.934	0.987	6.778	0.056	0.056	0.000	0.000	0.000	0.000
54	H	54	GLN	0	0.031	0.026	7.468	-0.050	-0.050	0.000	0.000	0.000	0.000
55	H	55	GLY	0	-0.023	-0.009	6.393	0.306	0.306	0.000	0.000	0.000	0.000
56	H	56	ASP	-1	-0.915	-0.949	5.149	-1.640	-1.541	-0.001	-0.001	-0.097	0.000
57	H	57	LYS	1	0.907	0.957	7.512	1.468	1.468	0.000	0.000	0.000	0.000
58	H	58	GLU	-1	-0.950	-0.966	10.058	-0.263	-0.263	0.000	0.000	0.000	0.000
59	H	59	THR	0	0.021	-0.016	12.327	0.069	0.069	0.000	0.000	0.000	0.000
60	H	60	LEU	0	-0.103	-0.058	15.339	0.004	0.004	0.000	0.000	0.000	0.000
61	H	61	ILE	0	0.039	0.045	16.014	-0.014	-0.014	0.000	0.000	0.000	0.000
62	H	62	ALA	0	0.026	0.002	18.912	0.041	0.041	0.000	0.000	0.000	0.000
63	H	63	VAL	0	0.057	0.027	20.013	-0.015	-0.015	0.000	0.000	0.000	0.000
64	H	64	SER	0	-0.076	-0.056	23.173	0.024	0.024	0.000	0.000	0.000	0.000
65	H	65	GLY	0	0.002	0.009	25.266	0.003	0.003	0.000	0.000	0.000	0.000
66	H	66	GLY	0	0.052	0.049	24.331	-0.006	-0.006	0.000	0.000	0.000	0.000
67	H	67	PHE	0	-0.070	-0.041	24.726	0.017	0.017	0.000	0.000	0.000	0.000
68	H	68	LEU	0	-0.013	-0.010	18.886	-0.021	-0.021	0.000	0.000	0.000	0.000
69	H	69	GLU	-1	-0.892	-0.958	19.826	-0.095	-0.095	0.000	0.000	0.000	0.000
70	H	70	VAL	0	-0.009	0.021	16.007	-0.030	-0.030	0.000	0.000	0.000	0.000
71	H	71	ARG	1	0.935	0.957	16.784	0.034	0.034	0.000	0.000	0.000	0.000
72	H	72	PRO	0	0.012	0.004	15.514	0.012	0.012	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.883	-0.930	13.375	0.099	0.099	0.000	0.000	0.000	0.000
74	H	74	LYS	1	0.917	0.951	13.002	0.220	0.220	0.000	0.000	0.000	0.000
75	H	75	VAL	0	0.007	-0.004	13.875	0.089	0.089	0.000	0.000	0.000	0.000
76	H	76	ASN	0	-0.030	0.002	15.726	-0.104	-0.104	0.000	0.000	0.000	0.000
77	H	77	ILE	0	0.038	0.022	17.850	0.042	0.042	0.000	0.000	0.000	0.000
78	H	78	LEU	0	0.000	-0.004	20.332	-0.027	-0.027	0.000	0.000	0.000	0.000
79	H	79	ALA	0	-0.019	-0.007	22.420	0.018	0.018	0.000	0.000	0.000	0.000
80	H	80	ASP	-1	-0.870	-0.944	24.091	-0.092	-0.092	0.000	0.000	0.000	0.000
81	H	81	THR	0	-0.072	-0.045	26.086	-0.017	-0.017	0.000	0.000	0.000	0.000
82	H	82	ALA	0	-0.025	-0.027	22.030	0.012	0.012	0.000	0.000	0.000	0.000
83	H	83	GLU	-1	-0.850	-0.920	22.673	-0.186	-0.186	0.000	0.000	0.000	0.000
84	H	84	LEU	0	0.003	-0.004	18.795	-0.015	-0.015	0.000	0.000	0.000	0.000
85	H	85	PRO	0	-0.012	-0.019	17.104	0.034	0.034	0.000	0.000	0.000	0.000
86	H	86	GLU	-1	-0.924	-0.974	20.143	-0.324	-0.324	0.000	0.000	0.000	0.000
87	H	87	GLU	-1	-0.981	-0.967	23.250	-0.241	-0.241	0.000	0.000	0.000	0.000
88	H	88	ILE	0	-0.046	0.020	22.219	0.030	0.030	0.000	0.000	0.000	0.000
89	H	89	ASP	-1	-0.860	-0.938	25.940	-0.167	-0.167	0.000	0.000	0.000	0.000
90	H	90	VAL	0	0.013	-0.010	28.071	0.015	0.015	0.000	0.000	0.000	0.000
91	H	91	GLU	-1	-0.939	-0.981	30.385	-0.106	-0.106	0.000	0.000	0.000	0.000
92	H	92	ARG	1	0.887	0.944	32.393	0.141	0.141	0.000	0.000	0.000	0.000
93	H	93	ALA	0	-0.001	0.006	30.840	0.009	0.009	0.000	0.000	0.000	0.000
94	H	94	LYS	1	0.966	0.988	32.924	0.112	0.112	0.000	0.000	0.000	0.000
95	H	95	LYS	1	0.955	0.980	35.652	0.082	0.082	0.000	0.000	0.000	0.000
96	H	96	ALA	0	-0.014	-0.062	34.873	0.007	0.007	0.000	0.000	0.000	0.000
97	H	97	LYS	1	0.960	0.982	33.041	0.055	0.055	0.000	0.000	0.000	0.000
98	H	98	ALA	0	-0.020	-0.010	37.303	0.004	0.004	0.000	0.000	0.000	0.000
99	H	99	ARG	1	0.885	0.961	38.998	0.073	0.073	0.000	0.000	0.000	0.000
100	H	100	HIS	0	-0.005	0.038	37.142	0.007	0.007	0.000	0.000	0.000	0.000
101	H	101	GLU	-1	-0.799	-0.903	35.513	-0.035	-0.035	0.000	0.000	0.000	0.000
102	H	102	THR	0	-0.042	-0.021	39.802	0.006	0.006	0.000	0.000	0.000	0.000
103	H	103	ILE	0	-0.082	-0.048	42.449	0.002	0.002	0.000	0.000	0.000	0.000
104	H	104	LEU	0	-0.008	-0.004	38.856	0.002	0.002	0.000	0.000	0.000	0.000
105	H	105	LYS	1	0.974	0.993	43.104	0.023	0.023	0.000	0.000	0.000	0.000
106	H	106	ARG	1	0.902	0.986	46.148	0.029	0.029	0.000	0.000	0.000	0.000
107	H	107	LEU	0	-0.008	-0.005	48.871	0.002	0.002	0.000	0.000	0.000	0.000
108	H	108	ASP	-1	-0.780	-0.893	46.355	-0.001	-0.001	0.000	0.000	0.000	0.000
109	H	109	LYS	1	0.920	0.968	48.646	0.001	0.001	0.000	0.000	0.000	0.000
110	H	110	THR	0	0.056	-0.026	48.515	-0.002	-0.002	0.000	0.000	0.000	0.000
111	H	111	ASP	-1	-0.836	-0.939	41.761	0.007	0.007	0.000	0.000	0.000	0.000
112	H	112	LYS	1	0.805	0.956	43.529	0.003	0.003	0.000	0.000	0.000	0.000
113	H	113	ASP	-1	-0.805	-0.914	41.110	-0.025	-0.025	0.000	0.000	0.000	0.000
114	H	114	TYR	0	0.001	-0.045	39.667	-0.003	-0.003	0.000	0.000	0.000	0.000
115	H	115	LEU	0	0.029	-0.003	36.686	0.000	0.000	0.000	0.000	0.000	0.000
116	H	116	ARG	1	0.953	0.976	37.374	0.018	0.018	0.000	0.000	0.000	0.000
117	H	117	HIS	1	0.797	0.886	37.264	0.031	0.031	0.000	0.000	0.000	0.000
118	H	118	LYS	1	0.963	1.015	35.989	-0.008	-0.008	0.000	0.000	0.000	0.000
119	H	119	ARG	1	1.015	1.019	32.550	-0.001	-0.001	0.000	0.000	0.000	0.000
120	H	120	ALA	0	-0.045	-0.009	31.665	-0.006	-0.006	0.000	0.000	0.000	0.000
121	H	121	LEU	0	-0.046	0.000	33.054	-0.007	-0.007	0.000	0.000	0.000	0.000
122	H	122	GLU	-1	-0.841	-0.911	28.531	-0.012	-0.012	0.000	0.000	0.000	0.000
123	H	123	ARG	1	0.987	0.978	28.218	0.054	0.054	0.000	0.000	0.000	0.000
124	H	124	ALA	0	-0.072	-0.038	29.396	-0.012	-0.012	0.000	0.000	0.000	0.000
125	H	125	GLU	-1	-0.835	-0.919	29.280	-0.049	-0.049	0.000	0.000	0.000	0.000
126	H	126	VAL	0	0.049	0.037	23.857	-0.006	-0.006	0.000	0.000	0.000	0.000
127	H	127	ARG	1	0.923	0.961	25.322	0.115	0.115	0.000	0.000	0.000	0.000
128	H	128	LEU	0	-0.028	-0.044	27.549	-0.003	-0.003	0.000	0.000	0.000	0.000
129	H	129	GLN	0	-0.019	-0.008	24.844	-0.004	-0.004	0.000	0.000	0.000	0.000
130	H	130	VAL	0	-0.018	-0.021	20.785	-0.002	-0.002	0.000	0.000	0.000	0.000
131	H	131	ALA	0	-0.036	-0.007	22.330	-0.023	-0.023	0.000	0.000	0.000	0.000
132	H	132	ASN	0	-0.024	-0.007	23.008	-0.013	-0.013	0.000	0.000	0.000	0.000
133	H	133	SER	0	-0.043	-0.017	18.256	-0.004	-0.004	0.000	0.000	0.000	0.000
134	H	134	LYS	1	0.985	0.997	20.311	0.206	0.206	0.000	0.000	0.000	0.000
135	H	135	SER	0	-0.004	0.015	15.656	-0.020	-0.020	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(H:1:MET)