FMO DATABASE

FMODB ID: Q8Q3Y

Calculation Name: 2QE7-H-Xray307

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: 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	135
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1117893.264094
FMO2-HF: Nuclear repulsion	1066205.309861
FMO2-HF: Total energy	-51687.954232
FMO2-MP2: Total energy	-51841.32377

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.
-13.05	-9.483	1.506	-1.947	-3.124	-0.005

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	-0.004	-0.016	3.339	-5.066	-2.806	0.019	-1.153	-1.125	0.001
4	H	4	VAL	0	0.032	0.015	5.546	0.934	0.934	0.000	0.000	0.000	0.000
5	H	5	GLN	0	-0.063	-0.016	8.768	-0.144	-0.144	0.000	0.000	0.000	0.000
6	H	6	VAL	0	-0.012	-0.014	9.945	0.193	0.193	0.000	0.000	0.000	0.000
7	H	7	ASP	-1	-0.831	-0.913	12.740	-0.667	-0.667	0.000	0.000	0.000	0.000
8	H	8	ILE	0	-0.042	-0.027	15.828	0.088	0.088	0.000	0.000	0.000	0.000
9	H	9	VAL	0	-0.041	-0.035	18.160	-0.040	-0.040	0.000	0.000	0.000	0.000
10	H	10	THR	0	-0.006	0.025	21.563	0.035	0.035	0.000	0.000	0.000	0.000
11	H	11	PRO	0	-0.006	-0.023	24.914	-0.007	-0.007	0.000	0.000	0.000	0.000
12	H	12	GLU	-1	-0.971	-0.968	28.087	-0.181	-0.181	0.000	0.000	0.000	0.000
13	H	13	ARG	1	0.937	0.957	25.350	0.207	0.207	0.000	0.000	0.000	0.000
14	H	14	LYS	1	0.924	0.953	20.336	0.353	0.353	0.000	0.000	0.000	0.000
15	H	15	VAL	0	0.000	0.020	18.874	0.012	0.012	0.000	0.000	0.000	0.000
16	H	16	PHE	0	-0.025	-0.016	13.798	0.008	0.008	0.000	0.000	0.000	0.000
17	H	17	GLN	0	-0.061	-0.026	15.391	0.065	0.065	0.000	0.000	0.000	0.000
18	H	18	GLY	0	0.009	-0.012	12.284	-0.025	-0.025	0.000	0.000	0.000	0.000
19	H	19	GLU	-1	-0.868	-0.929	7.690	-2.084	-2.084	0.000	0.000	0.000	0.000
20	H	20	ALA	0	0.006	-0.006	7.165	-0.199	-0.199	0.000	0.000	0.000	0.000
21	H	21	ASP	-1	-0.853	-0.910	2.139	-7.489	-6.601	1.485	-0.862	-1.511	-0.005
22	H	22	ILE	0	-0.014	-0.036	3.491	1.296	1.618	0.002	0.069	-0.393	-0.001
23	H	23	VAL	0	0.012	0.012	5.662	-0.154	-0.154	0.000	0.000	0.000	0.000
24	H	24	ILE	0	-0.029	-0.025	9.382	0.243	0.243	0.000	0.000	0.000	0.000
25	H	25	ALA	0	0.046	0.018	12.682	-0.093	-0.093	0.000	0.000	0.000	0.000
26	H	26	ARG	1	0.951	0.972	16.306	0.018	0.018	0.000	0.000	0.000	0.000
27	H	27	GLY	0	0.066	0.019	19.849	-0.028	-0.028	0.000	0.000	0.000	0.000
28	H	28	VAL	0	-0.046	-0.034	22.033	0.003	0.003	0.000	0.000	0.000	0.000
29	H	29	GLU	-1	-0.964	-0.980	25.105	0.121	0.121	0.000	0.000	0.000	0.000
30	H	30	GLY	0	0.007	0.010	22.514	0.026	0.026	0.000	0.000	0.000	0.000
31	H	31	GLU	-1	-0.987	-0.999	17.604	0.165	0.165	0.000	0.000	0.000	0.000
32	H	32	LEU	0	-0.014	-0.009	16.405	0.051	0.051	0.000	0.000	0.000	0.000
33	H	33	GLY	0	-0.038	-0.006	12.670	-0.078	-0.078	0.000	0.000	0.000	0.000
34	H	34	VAL	0	-0.015	-0.008	11.064	0.132	0.132	0.000	0.000	0.000	0.000
35	H	35	MET	0	0.028	0.020	5.582	-0.132	-0.132	0.000	0.000	0.000	0.000
36	H	36	ALA	0	0.033	0.016	8.169	-0.236	-0.236	0.000	0.000	0.000	0.000
37	H	37	GLY	0	0.027	0.023	10.230	0.316	0.316	0.000	0.000	0.000	0.000
38	H	38	HIS	0	-0.050	-0.018	12.631	0.049	0.049	0.000	0.000	0.000	0.000
39	H	39	ILE	0	0.035	0.018	15.552	-0.036	-0.036	0.000	0.000	0.000	0.000
40	H	40	PRO	0	-0.004	-0.034	18.988	-0.026	-0.026	0.000	0.000	0.000	0.000
41	H	41	LEU	0	-0.037	-0.008	17.666	0.022	0.022	0.000	0.000	0.000	0.000
42	H	42	VAL	0	0.004	0.003	20.870	-0.030	-0.030	0.000	0.000	0.000	0.000
43	H	43	THR	0	0.019	-0.002	22.818	0.006	0.006	0.000	0.000	0.000	0.000
44	H	44	PRO	0	0.020	0.001	23.932	-0.017	-0.017	0.000	0.000	0.000	0.000
45	H	45	LEU	0	0.052	0.050	19.310	0.019	0.019	0.000	0.000	0.000	0.000
46	H	46	LYS	1	0.903	0.962	23.002	-0.037	-0.037	0.000	0.000	0.000	0.000
47	H	47	THR	0	-0.040	-0.031	23.823	-0.016	-0.016	0.000	0.000	0.000	0.000
48	H	48	ALA	0	-0.044	-0.018	20.571	-0.005	-0.005	0.000	0.000	0.000	0.000
49	H	49	PRO	0	0.008	-0.006	18.150	-0.015	-0.015	0.000	0.000	0.000	0.000
50	H	50	VAL	0	-0.010	-0.009	13.834	0.041	0.041	0.000	0.000	0.000	0.000
51	H	51	ARG	1	0.944	0.985	12.990	0.073	0.073	0.000	0.000	0.000	0.000
52	H	52	ILE	0	0.002	-0.005	10.810	0.004	0.004	0.000	0.000	0.000	0.000
53	H	53	LYS	1	0.945	0.991	6.777	0.159	0.159	0.000	0.000	0.000	0.000
54	H	54	GLN	0	0.028	0.024	7.468	-0.079	-0.079	0.000	0.000	0.000	0.000
55	H	55	GLY	0	-0.025	-0.011	6.394	0.318	0.318	0.000	0.000	0.000	0.000
56	H	56	ASP	-1	-0.932	-0.959	5.149	-1.850	-1.753	0.000	-0.001	-0.095	0.000
57	H	57	LYS	1	0.919	0.965	7.512	1.527	1.527	0.000	0.000	0.000	0.000
58	H	58	GLU	-1	-0.965	-0.974	10.057	-0.335	-0.335	0.000	0.000	0.000	0.000
59	H	59	THR	0	0.071	0.015	12.326	0.090	0.090	0.000	0.000	0.000	0.000
60	H	60	LEU	0	-0.117	-0.072	15.338	0.008	0.008	0.000	0.000	0.000	0.000
61	H	61	ILE	0	0.036	0.046	16.013	-0.012	-0.012	0.000	0.000	0.000	0.000
62	H	62	ALA	0	0.023	0.001	18.911	0.045	0.045	0.000	0.000	0.000	0.000
63	H	63	VAL	0	0.059	0.027	20.013	-0.014	-0.014	0.000	0.000	0.000	0.000
64	H	64	SER	0	-0.072	-0.053	23.173	0.026	0.026	0.000	0.000	0.000	0.000
65	H	65	GLY	0	0.001	0.008	25.267	0.004	0.004	0.000	0.000	0.000	0.000
66	H	66	GLY	0	0.050	0.045	24.331	-0.007	-0.007	0.000	0.000	0.000	0.000
67	H	67	PHE	0	-0.070	-0.039	24.726	0.018	0.018	0.000	0.000	0.000	0.000
68	H	68	LEU	0	-0.015	-0.009	18.886	-0.022	-0.022	0.000	0.000	0.000	0.000
69	H	69	GLU	-1	-0.891	-0.958	19.826	-0.103	-0.103	0.000	0.000	0.000	0.000
70	H	70	VAL	0	-0.009	0.021	16.008	-0.031	-0.031	0.000	0.000	0.000	0.000
71	H	71	ARG	1	0.934	0.955	16.785	0.040	0.040	0.000	0.000	0.000	0.000
72	H	72	PRO	0	0.010	0.003	15.514	0.012	0.012	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.884	-0.930	13.376	0.111	0.111	0.000	0.000	0.000	0.000
74	H	74	LYS	1	0.915	0.951	13.002	0.224	0.224	0.000	0.000	0.000	0.000
75	H	75	VAL	0	0.010	-0.003	13.875	0.092	0.092	0.000	0.000	0.000	0.000
76	H	76	ASN	0	-0.032	0.001	15.726	-0.109	-0.109	0.000	0.000	0.000	0.000
77	H	77	ILE	0	0.040	0.021	17.849	0.045	0.045	0.000	0.000	0.000	0.000
78	H	78	LEU	0	-0.001	-0.005	20.332	-0.027	-0.027	0.000	0.000	0.000	0.000
79	H	79	ALA	0	-0.019	-0.006	22.420	0.020	0.020	0.000	0.000	0.000	0.000
80	H	80	ASP	-1	-0.871	-0.945	24.090	-0.102	-0.102	0.000	0.000	0.000	0.000
81	H	81	THR	0	-0.071	-0.043	26.086	-0.018	-0.018	0.000	0.000	0.000	0.000
82	H	82	ALA	0	-0.029	-0.028	22.029	0.011	0.011	0.000	0.000	0.000	0.000
83	H	83	GLU	-1	-0.847	-0.920	22.672	-0.201	-0.201	0.000	0.000	0.000	0.000
84	H	84	LEU	0	-0.008	-0.010	18.795	-0.018	-0.018	0.000	0.000	0.000	0.000
85	H	85	PRO	0	-0.002	-0.011	17.103	0.038	0.038	0.000	0.000	0.000	0.000
86	H	86	GLU	-1	-0.916	-0.966	20.142	-0.343	-0.343	0.000	0.000	0.000	0.000
87	H	87	GLU	-1	-0.997	-0.977	23.249	-0.254	-0.254	0.000	0.000	0.000	0.000
88	H	88	ILE	0	-0.047	0.019	22.218	0.033	0.033	0.000	0.000	0.000	0.000
89	H	89	ASP	-1	-0.860	-0.938	25.939	-0.179	-0.179	0.000	0.000	0.000	0.000
90	H	90	VAL	0	0.016	-0.008	28.070	0.016	0.016	0.000	0.000	0.000	0.000
91	H	91	GLU	-1	-0.948	-0.986	30.384	-0.115	-0.115	0.000	0.000	0.000	0.000
92	H	92	ARG	1	0.882	0.941	32.392	0.152	0.152	0.000	0.000	0.000	0.000
93	H	93	ALA	0	0.007	0.011	30.840	0.010	0.010	0.000	0.000	0.000	0.000
94	H	94	LYS	1	0.956	0.984	32.924	0.124	0.124	0.000	0.000	0.000	0.000
95	H	95	LYS	1	0.942	0.972	35.651	0.090	0.090	0.000	0.000	0.000	0.000
96	H	96	ALA	0	0.035	-0.039	34.869	0.007	0.007	0.000	0.000	0.000	0.000
97	H	97	LYS	1	0.930	0.972	33.039	0.066	0.066	0.000	0.000	0.000	0.000
98	H	98	ALA	0	-0.034	-0.019	37.302	0.004	0.004	0.000	0.000	0.000	0.000
99	H	99	ARG	1	0.879	0.959	38.998	0.081	0.081	0.000	0.000	0.000	0.000
100	H	100	HIS	0	-0.016	0.021	37.399	-0.002	-0.002	0.000	0.000	0.000	0.000
101	H	101	GLU	-1	-0.813	-0.909	35.512	-0.043	-0.043	0.000	0.000	0.000	0.000
102	H	102	THR	0	-0.055	-0.027	39.802	0.006	0.006	0.000	0.000	0.000	0.000
103	H	103	ILE	0	-0.082	-0.049	42.448	0.002	0.002	0.000	0.000	0.000	0.000
104	H	104	LEU	0	0.008	0.007	38.855	0.003	0.003	0.000	0.000	0.000	0.000
105	H	105	LYS	1	0.961	0.986	43.103	0.029	0.029	0.000	0.000	0.000	0.000
106	H	106	ARG	1	0.894	0.982	46.147	0.034	0.034	0.000	0.000	0.000	0.000
107	H	107	LEU	0	-0.013	-0.008	48.872	0.003	0.003	0.000	0.000	0.000	0.000
108	H	108	ASP	-1	-0.772	-0.889	46.354	-0.006	-0.006	0.000	0.000	0.000	0.000
109	H	109	LYS	1	0.912	0.963	48.645	0.005	0.005	0.000	0.000	0.000	0.000
110	H	110	THR	0	0.048	-0.031	48.515	-0.002	-0.002	0.000	0.000	0.000	0.000
111	H	111	ASP	-1	-0.844	-0.942	41.760	0.002	0.002	0.000	0.000	0.000	0.000
112	H	112	LYS	1	0.799	0.952	43.529	0.007	0.007	0.000	0.000	0.000	0.000
113	H	113	ASP	-1	-0.791	-0.906	41.108	-0.030	-0.030	0.000	0.000	0.000	0.000
114	H	114	TYR	0	-0.009	-0.048	39.666	-0.003	-0.003	0.000	0.000	0.000	0.000
115	H	115	LEU	0	0.017	-0.010	36.686	0.000	0.000	0.000	0.000	0.000	0.000
116	H	116	ARG	1	0.937	0.965	37.373	0.024	0.024	0.000	0.000	0.000	0.000
117	H	117	HIS	0	-0.030	-0.015	37.277	-0.009	-0.009	0.000	0.000	0.000	0.000
118	H	118	LYS	1	0.930	0.993	35.992	-0.001	-0.001	0.000	0.000	0.000	0.000
119	H	119	ARG	1	0.998	1.008	32.551	0.007	0.007	0.000	0.000	0.000	0.000
120	H	120	ALA	0	-0.037	-0.001	31.664	-0.007	-0.007	0.000	0.000	0.000	0.000
121	H	121	LEU	0	-0.039	0.003	33.053	-0.007	-0.007	0.000	0.000	0.000	0.000
122	H	122	GLU	-1	-0.852	-0.917	28.530	-0.023	-0.023	0.000	0.000	0.000	0.000
123	H	123	ARG	1	0.982	0.975	28.218	0.063	0.063	0.000	0.000	0.000	0.000
124	H	124	ALA	0	-0.061	-0.031	29.395	-0.012	-0.012	0.000	0.000	0.000	0.000
125	H	125	GLU	-1	-0.834	-0.921	29.279	-0.060	-0.060	0.000	0.000	0.000	0.000
126	H	126	VAL	0	0.043	0.034	23.855	-0.007	-0.007	0.000	0.000	0.000	0.000
127	H	127	ARG	1	0.925	0.964	25.321	0.127	0.127	0.000	0.000	0.000	0.000
128	H	128	LEU	0	-0.031	-0.045	27.548	-0.002	-0.002	0.000	0.000	0.000	0.000
129	H	129	GLN	0	-0.025	-0.012	24.843	-0.005	-0.005	0.000	0.000	0.000	0.000
130	H	130	VAL	0	-0.020	-0.023	20.784	-0.004	-0.004	0.000	0.000	0.000	0.000
131	H	131	ALA	0	-0.037	-0.006	22.329	-0.024	-0.024	0.000	0.000	0.000	0.000
132	H	132	ASN	0	-0.037	-0.015	23.008	-0.011	-0.011	0.000	0.000	0.000	0.000
133	H	133	SER	0	-0.043	-0.019	18.255	-0.002	-0.002	0.000	0.000	0.000	0.000
134	H	134	LYS	1	0.949	0.974	20.310	0.227	0.227	0.000	0.000	0.000	0.000
135	H	135	SER	-1	-0.921	-0.940	16.320	-0.556	-0.556	0.000	0.000	0.000	0.000

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