FMO DATABASE

FMODB ID: MVGRZ

Calculation Name: 1QX7-M-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QX7

Chain ID: M

ChEMBL ID:

UniProt ID: P0DP29

Base Structure: X-ray

Registration Date: 2023-09-20

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	114
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-757613.30526
FMO2-HF: Nuclear repulsion	711004.70622
FMO2-HF: Total energy	-46608.59904
FMO2-MP2: Total energy	-46740.722648

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(M:5:THR)

Summations of interaction energy for fragment #1(M:5:THR)

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.
-2.065	0.099999999999998	8.957	-4.13	-6.991	0.003

Interaction energy analysis for fragmet #1(M:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.019

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

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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	M	7	GLU	-1	-0.853	-0.948	3.112	-4.162	-1.035	0.098	-1.402	-1.823	-0.003
4	M	8	GLN	0	-0.059	-0.018	1.724	1.092	-0.521	8.849	-2.563	-4.673	0.006
5	M	9	ILE	0	0.046	0.038	3.606	0.535	1.186	0.010	-0.165	-0.495	0.000
6	M	10	ALA	0	-0.034	-0.014	5.470	1.286	1.286	0.000	0.000	0.000	0.000
7	M	11	GLU	-1	-0.915	-0.965	6.369	1.841	1.841	0.000	0.000	0.000	0.000
8	M	12	PHE	0	0.011	-0.001	5.021	0.293	0.293	0.000	0.000	0.000	0.000
9	M	13	LYS	1	0.925	0.970	9.155	1.276	1.276	0.000	0.000	0.000	0.000
10	M	14	GLU	-1	-0.994	-0.998	11.173	-0.120	-0.120	0.000	0.000	0.000	0.000
11	M	15	ALA	0	0.021	0.009	12.296	0.106	0.106	0.000	0.000	0.000	0.000
12	M	16	PHE	0	0.023	-0.003	12.920	0.045	0.045	0.000	0.000	0.000	0.000
13	M	17	SER	0	-0.102	-0.055	14.634	0.066	0.066	0.000	0.000	0.000	0.000
14	M	18	LEU	0	-0.065	-0.028	16.318	0.057	0.057	0.000	0.000	0.000	0.000
15	M	19	PHE	0	-0.144	-0.088	16.791	0.082	0.082	0.000	0.000	0.000	0.000
16	M	20	ASP	-1	-0.626	-0.835	20.490	-0.360	-0.360	0.000	0.000	0.000	0.000
17	M	21	LYS	1	0.776	0.920	22.225	0.191	0.191	0.000	0.000	0.000	0.000
18	M	22	ASP	-1	-0.925	-0.981	25.050	-0.204	-0.204	0.000	0.000	0.000	0.000
19	M	23	GLY	0	-0.158	-0.067	25.482	0.009	0.009	0.000	0.000	0.000	0.000
20	M	24	ASP	-1	-0.895	-0.959	24.634	-0.330	-0.330	0.000	0.000	0.000	0.000
21	M	25	GLY	0	-0.058	-0.023	20.637	-0.014	-0.014	0.000	0.000	0.000	0.000
22	M	26	THR	0	-0.015	-0.023	20.093	-0.039	-0.039	0.000	0.000	0.000	0.000
23	M	27	ILE	0	0.030	0.067	17.355	0.045	0.045	0.000	0.000	0.000	0.000
24	M	28	THR	0	0.048	0.023	20.549	0.012	0.012	0.000	0.000	0.000	0.000
25	M	29	THR	0	0.074	0.031	21.777	-0.003	-0.003	0.000	0.000	0.000	0.000
26	M	30	LYS	1	0.868	0.916	22.724	0.115	0.115	0.000	0.000	0.000	0.000
27	M	31	GLU	-1	-0.850	-0.914	21.222	-0.236	-0.236	0.000	0.000	0.000	0.000
28	M	32	LEU	0	0.031	0.039	16.530	-0.003	-0.003	0.000	0.000	0.000	0.000
29	M	33	GLY	0	0.042	-0.002	17.929	0.006	0.006	0.000	0.000	0.000	0.000
30	M	34	THR	0	-0.104	-0.048	19.339	0.052	0.052	0.000	0.000	0.000	0.000
31	M	35	VAL	0	0.008	0.032	14.140	0.038	0.038	0.000	0.000	0.000	0.000
32	M	36	MET	0	0.001	0.005	13.948	0.010	0.010	0.000	0.000	0.000	0.000
33	M	37	ARG	1	0.882	0.932	15.781	0.109	0.109	0.000	0.000	0.000	0.000
34	M	38	SER	0	-0.083	-0.039	17.280	0.045	0.045	0.000	0.000	0.000	0.000
35	M	39	LEU	0	-0.006	0.011	9.789	0.068	0.068	0.000	0.000	0.000	0.000
36	M	40	GLY	0	0.004	-0.006	13.085	0.148	0.148	0.000	0.000	0.000	0.000
37	M	41	GLN	0	-0.059	-0.012	12.914	-0.045	-0.045	0.000	0.000	0.000	0.000
38	M	42	ASN	0	-0.010	-0.044	15.665	-0.040	-0.040	0.000	0.000	0.000	0.000
39	M	43	PRO	0	0.035	0.045	17.393	0.027	0.027	0.000	0.000	0.000	0.000
40	M	44	THR	0	-0.030	-0.012	20.158	-0.008	-0.008	0.000	0.000	0.000	0.000
41	M	45	GLU	-1	-0.966	-0.987	23.573	-0.076	-0.076	0.000	0.000	0.000	0.000
42	M	46	ALA	0	-0.008	-0.019	26.099	-0.015	-0.015	0.000	0.000	0.000	0.000
43	M	47	GLU	-1	-0.880	-0.940	20.905	0.039	0.039	0.000	0.000	0.000	0.000
44	M	48	LEU	0	-0.018	0.003	20.080	-0.016	-0.016	0.000	0.000	0.000	0.000
45	M	49	GLN	0	-0.075	-0.063	21.770	-0.038	-0.038	0.000	0.000	0.000	0.000
46	M	50	ASP	-1	-0.900	-0.939	22.145	-0.097	-0.097	0.000	0.000	0.000	0.000
47	M	51	MET	0	-0.030	-0.027	16.938	-0.021	-0.021	0.000	0.000	0.000	0.000
48	M	52	ILE	0	-0.069	-0.030	19.678	-0.037	-0.037	0.000	0.000	0.000	0.000
49	M	53	ASN	0	-0.021	-0.013	22.439	-0.016	-0.016	0.000	0.000	0.000	0.000
50	M	54	GLU	-1	-0.941	-0.944	19.765	-0.236	-0.236	0.000	0.000	0.000	0.000
51	M	55	VAL	0	-0.050	-0.005	16.350	-0.009	-0.009	0.000	0.000	0.000	0.000
52	M	56	ASP	-1	-0.853	-0.960	19.600	-0.314	-0.314	0.000	0.000	0.000	0.000
53	M	57	ALA	0	-0.058	-0.011	22.792	0.025	0.025	0.000	0.000	0.000	0.000
54	M	58	ASP	-1	-0.965	-0.976	24.982	-0.253	-0.253	0.000	0.000	0.000	0.000
55	M	59	GLY	0	0.044	0.009	27.361	0.017	0.017	0.000	0.000	0.000	0.000
56	M	60	ASN	0	-0.094	-0.046	26.046	0.014	0.014	0.000	0.000	0.000	0.000
57	M	61	GLY	0	-0.055	-0.014	24.726	0.006	0.006	0.000	0.000	0.000	0.000
58	M	62	THR	0	-0.063	-0.075	22.536	0.001	0.001	0.000	0.000	0.000	0.000
59	M	63	ILE	0	0.047	0.057	16.907	-0.001	-0.001	0.000	0.000	0.000	0.000
60	M	64	ASP	-1	-0.845	-0.927	17.940	-0.595	-0.595	0.000	0.000	0.000	0.000
61	M	65	PHE	0	-0.019	-0.009	9.592	-0.101	-0.101	0.000	0.000	0.000	0.000
62	M	66	PRO	0	-0.033	-0.036	12.747	-0.140	-0.140	0.000	0.000	0.000	0.000
63	M	67	GLU	-1	-0.804	-0.915	13.534	-0.582	-0.582	0.000	0.000	0.000	0.000
64	M	68	PHE	0	-0.008	-0.018	11.251	0.042	0.042	0.000	0.000	0.000	0.000
65	M	69	LEU	0	-0.134	-0.058	6.721	-0.173	-0.173	0.000	0.000	0.000	0.000
66	M	70	THR	0	-0.022	-0.017	9.299	-0.261	-0.261	0.000	0.000	0.000	0.000
67	M	71	MET	0	-0.082	-0.009	10.383	0.197	0.197	0.000	0.000	0.000	0.000
68	M	81	SER	0	-0.039	-0.041	26.243	-0.003	-0.003	0.000	0.000	0.000	0.000
69	M	82	GLU	-1	-0.928	-0.986	27.058	-0.136	-0.136	0.000	0.000	0.000	0.000
70	M	83	GLU	-1	-0.935	-0.964	26.670	-0.140	-0.140	0.000	0.000	0.000	0.000
71	M	84	GLU	-1	-0.986	-0.968	23.177	-0.286	-0.286	0.000	0.000	0.000	0.000
72	M	85	ILE	0	0.019	-0.031	26.340	0.011	0.011	0.000	0.000	0.000	0.000
73	M	86	ARG	1	0.899	0.942	29.511	0.139	0.139	0.000	0.000	0.000	0.000
74	M	87	GLU	-1	-0.960	-0.978	27.570	-0.126	-0.126	0.000	0.000	0.000	0.000
75	M	88	ALA	0	-0.080	-0.018	29.948	0.004	0.004	0.000	0.000	0.000	0.000
76	M	89	PHE	0	-0.073	-0.042	31.086	0.005	0.005	0.000	0.000	0.000	0.000
77	M	97	ASN	0	-0.047	-0.046	37.575	0.003	0.003	0.000	0.000	0.000	0.000
78	M	98	GLY	0	0.022	0.024	38.611	0.005	0.005	0.000	0.000	0.000	0.000
79	M	99	TYR	0	-0.024	-0.012	40.392	-0.001	-0.001	0.000	0.000	0.000	0.000
80	M	100	ILE	0	-0.028	-0.006	36.772	0.002	0.002	0.000	0.000	0.000	0.000
81	M	101	SER	0	0.001	0.008	40.058	0.001	0.001	0.000	0.000	0.000	0.000
82	M	115	LYS	1	0.945	0.961	28.469	0.223	0.223	0.000	0.000	0.000	0.000
83	M	116	LEU	0	0.019	0.021	30.040	0.003	0.003	0.000	0.000	0.000	0.000
84	M	117	THR	0	-0.121	-0.083	33.672	-0.003	-0.003	0.000	0.000	0.000	0.000
85	M	118	ASP	-1	-0.863	-0.936	36.763	-0.133	-0.133	0.000	0.000	0.000	0.000
86	M	119	GLU	-1	-0.975	-0.973	39.781	-0.120	-0.120	0.000	0.000	0.000	0.000
87	M	120	GLU	-1	-0.796	-0.899	36.261	-0.167	-0.167	0.000	0.000	0.000	0.000
88	M	121	VAL	0	-0.054	-0.025	37.684	0.004	0.004	0.000	0.000	0.000	0.000
89	M	122	ASP	-1	-0.936	-0.976	40.042	-0.101	-0.101	0.000	0.000	0.000	0.000
90	M	123	GLU	-1	-0.981	-0.998	42.251	-0.117	-0.117	0.000	0.000	0.000	0.000
91	M	124	MET	0	0.000	-0.012	36.444	0.004	0.004	0.000	0.000	0.000	0.000
92	M	125	ILE	0	-0.056	-0.016	41.434	0.006	0.006	0.000	0.000	0.000	0.000
93	M	126	ARG	1	0.812	0.896	44.120	0.087	0.087	0.000	0.000	0.000	0.000
94	M	127	GLU	-1	-0.957	-0.968	43.164	-0.097	-0.097	0.000	0.000	0.000	0.000
95	M	128	ALA	0	-0.001	0.006	42.883	0.004	0.004	0.000	0.000	0.000	0.000
96	M	129	ASP	-1	-0.969	-0.987	45.034	-0.063	-0.063	0.000	0.000	0.000	0.000
97	M	130	ILE	0	-0.042	-0.021	46.205	0.001	0.001	0.000	0.000	0.000	0.000
98	M	131	ASP	-1	-0.937	-0.988	47.406	-0.051	-0.051	0.000	0.000	0.000	0.000
99	M	132	GLY	0	-0.103	-0.035	49.257	0.003	0.003	0.000	0.000	0.000	0.000
100	M	133	ASP	-1	-0.955	-0.977	48.926	-0.049	-0.049	0.000	0.000	0.000	0.000
101	M	134	GLY	0	-0.061	-0.044	46.305	-0.001	-0.001	0.000	0.000	0.000	0.000
102	M	135	GLN	0	-0.019	0.005	43.886	-0.006	-0.006	0.000	0.000	0.000	0.000
103	M	136	VAL	0	0.070	0.029	42.608	0.002	0.002	0.000	0.000	0.000	0.000
104	M	137	ASN	0	-0.042	-0.024	41.752	0.002	0.002	0.000	0.000	0.000	0.000
105	M	138	TYR	-1	-0.884	-0.924	34.523	-0.090	-0.090	0.000	0.000	0.000	0.000
106	M	139	GLU	-1	-0.769	-0.915	35.385	-0.118	-0.118	0.000	0.000	0.000	0.000
107	M	140	GLU	-1	-0.889	-0.960	37.665	-0.082	-0.082	0.000	0.000	0.000	0.000
108	M	141	PHE	0	-0.017	-0.011	37.115	-0.002	-0.002	0.000	0.000	0.000	0.000
109	M	142	VAL	0	-0.096	0.000	33.026	-0.010	-0.010	0.000	0.000	0.000	0.000
110	M	143	GLN	0	-0.010	0.002	34.069	-0.004	-0.004	0.000	0.000	0.000	0.000
111	M	144	MET	0	-0.035	0.007	36.706	0.000	0.000	0.000	0.000	0.000	0.000
112	M	145	MET	0	-0.043	-0.032	32.378	-0.004	-0.004	0.000	0.000	0.000	0.000
113	M	146	THR	0	0.009	0.022	32.026	-0.011	-0.011	0.000	0.000	0.000	0.000
114	M	147	ALA	0	-0.087	-0.023	32.955	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(M:5:THR)