FMO DATABASE

FMODB ID: 2J64R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-754192.795174
FMO2-HF: Nuclear repulsion	707581.4336
FMO2-HF: Total energy	-46611.361575
FMO2-MP2: Total energy	-46743.080074

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.
-11.827	-4.317	4.876	-4.658	-7.727	-0.032

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 : -0.028 / q_NPA : -0.029

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	M	7	GLU	-1	-0.880	-0.959	2.467	-14.042	-9.309	3.108	-3.229	-4.612	-0.035
4	M	8	GLN	0	-0.022	0.007	2.237	0.049	2.280	1.764	-1.301	-2.693	0.003
5	M	9	ILE	0	0.038	0.018	3.677	0.958	1.504	0.004	-0.128	-0.422	0.000
6	M	10	ALA	0	-0.010	-0.005	5.815	0.773	0.773	0.000	0.000	0.000	0.000
7	M	11	GLU	-1	-0.920	-0.967	5.557	-2.678	-2.678	0.000	0.000	0.000	0.000
8	M	12	PHE	0	-0.006	-0.012	6.579	0.297	0.297	0.000	0.000	0.000	0.000
9	M	13	LYS	1	0.899	0.957	9.657	0.579	0.579	0.000	0.000	0.000	0.000
10	M	14	GLU	-1	-0.984	-1.000	11.444	-0.817	-0.817	0.000	0.000	0.000	0.000
11	M	15	ALA	0	0.019	-0.002	12.717	0.116	0.116	0.000	0.000	0.000	0.000
12	M	16	PHE	0	-0.016	-0.003	13.672	0.056	0.056	0.000	0.000	0.000	0.000
13	M	17	SER	0	-0.001	-0.006	15.456	0.052	0.052	0.000	0.000	0.000	0.000
14	M	18	LEU	0	-0.064	-0.018	15.958	0.014	0.014	0.000	0.000	0.000	0.000
15	M	19	PHE	0	-0.137	-0.077	17.792	0.031	0.031	0.000	0.000	0.000	0.000
16	M	20	ASP	-1	-0.746	-0.869	20.275	-0.115	-0.115	0.000	0.000	0.000	0.000
17	M	21	LYS	1	0.843	0.921	22.319	0.193	0.193	0.000	0.000	0.000	0.000
18	M	22	ASP	-1	-0.899	-0.950	25.726	-0.083	-0.083	0.000	0.000	0.000	0.000
19	M	23	GLY	0	-0.087	-0.042	25.917	0.005	0.005	0.000	0.000	0.000	0.000
20	M	24	ASP	-1	-0.907	-0.927	24.613	-0.086	-0.086	0.000	0.000	0.000	0.000
21	M	25	GLY	0	-0.100	-0.061	20.824	-0.033	-0.033	0.000	0.000	0.000	0.000
22	M	26	THR	0	0.010	-0.004	20.070	0.016	0.016	0.000	0.000	0.000	0.000
23	M	27	ILE	0	-0.004	0.010	17.734	0.018	0.018	0.000	0.000	0.000	0.000
24	M	28	THR	0	0.013	-0.018	21.225	0.031	0.031	0.000	0.000	0.000	0.000
25	M	29	THR	0	0.034	0.015	22.609	-0.009	-0.009	0.000	0.000	0.000	0.000
26	M	30	LYS	1	0.781	0.868	23.397	0.009	0.009	0.000	0.000	0.000	0.000
27	M	31	GLU	-1	-0.814	-0.872	21.578	-0.116	-0.116	0.000	0.000	0.000	0.000
28	M	32	LEU	0	0.095	0.057	16.972	-0.033	-0.033	0.000	0.000	0.000	0.000
29	M	33	GLY	0	0.046	0.010	18.306	-0.008	-0.008	0.000	0.000	0.000	0.000
30	M	34	THR	0	-0.120	-0.063	20.001	-0.013	-0.013	0.000	0.000	0.000	0.000
31	M	35	VAL	0	0.035	0.032	14.597	-0.042	-0.042	0.000	0.000	0.000	0.000
32	M	36	MET	0	0.000	0.011	14.848	-0.051	-0.051	0.000	0.000	0.000	0.000
33	M	37	ARG	1	0.892	0.935	16.037	0.047	0.047	0.000	0.000	0.000	0.000
34	M	38	SER	0	-0.107	-0.060	17.181	-0.031	-0.031	0.000	0.000	0.000	0.000
35	M	39	LEU	0	0.017	0.019	10.459	-0.072	-0.072	0.000	0.000	0.000	0.000
36	M	40	GLY	0	-0.034	-0.005	12.459	-0.065	-0.065	0.000	0.000	0.000	0.000
37	M	41	GLN	0	-0.065	-0.030	12.642	0.058	0.058	0.000	0.000	0.000	0.000
38	M	42	ASN	0	-0.029	-0.035	16.357	-0.036	-0.036	0.000	0.000	0.000	0.000
39	M	43	PRO	0	0.060	0.045	18.166	0.005	0.005	0.000	0.000	0.000	0.000
40	M	44	THR	0	-0.111	-0.092	20.942	-0.028	-0.028	0.000	0.000	0.000	0.000
41	M	45	GLU	-1	-0.872	-0.946	24.081	0.011	0.011	0.000	0.000	0.000	0.000
42	M	46	ALA	0	-0.033	-0.012	26.583	0.002	0.002	0.000	0.000	0.000	0.000
43	M	47	GLU	-1	-0.765	-0.850	21.383	0.119	0.119	0.000	0.000	0.000	0.000
44	M	48	LEU	0	-0.033	-0.014	20.181	0.014	0.014	0.000	0.000	0.000	0.000
45	M	49	GLN	0	-0.049	-0.032	22.365	0.002	0.002	0.000	0.000	0.000	0.000
46	M	50	ASP	-1	-0.916	-0.961	22.677	0.157	0.157	0.000	0.000	0.000	0.000
47	M	51	MET	0	-0.010	-0.003	17.385	0.028	0.028	0.000	0.000	0.000	0.000
48	M	52	ILE	0	-0.043	-0.020	20.556	-0.001	-0.001	0.000	0.000	0.000	0.000
49	M	53	ASN	0	-0.061	-0.041	22.826	-0.013	-0.013	0.000	0.000	0.000	0.000
50	M	54	GLU	-1	-0.963	-0.952	19.964	0.281	0.281	0.000	0.000	0.000	0.000
51	M	55	VAL	0	-0.022	-0.023	17.031	0.015	0.015	0.000	0.000	0.000	0.000
52	M	56	ASP	-1	-0.707	-0.847	20.214	0.065	0.065	0.000	0.000	0.000	0.000
53	M	57	ALA	0	-0.026	-0.006	23.231	0.004	0.004	0.000	0.000	0.000	0.000
54	M	58	ASP	-1	-0.957	-0.967	25.306	0.096	0.096	0.000	0.000	0.000	0.000
55	M	59	GLY	0	-0.056	-0.030	27.288	-0.006	-0.006	0.000	0.000	0.000	0.000
56	M	60	ASN	0	-0.158	-0.101	26.631	-0.016	-0.016	0.000	0.000	0.000	0.000
57	M	61	GLY	0	-0.040	-0.013	25.021	-0.015	-0.015	0.000	0.000	0.000	0.000
58	M	62	THR	0	-0.090	-0.062	23.287	-0.008	-0.008	0.000	0.000	0.000	0.000
59	M	63	ILE	0	0.006	0.021	17.499	0.012	0.012	0.000	0.000	0.000	0.000
60	M	64	ASP	-1	-0.808	-0.919	18.552	-0.023	-0.023	0.000	0.000	0.000	0.000
61	M	65	PHE	0	-0.077	-0.041	9.688	0.018	0.018	0.000	0.000	0.000	0.000
62	M	66	PRO	0	-0.017	-0.027	12.994	0.035	0.035	0.000	0.000	0.000	0.000
63	M	67	GLU	-1	-0.832	-0.902	13.575	0.245	0.245	0.000	0.000	0.000	0.000
64	M	68	PHE	0	-0.003	-0.005	11.658	0.018	0.018	0.000	0.000	0.000	0.000
65	M	69	LEU	0	-0.095	-0.046	7.138	0.038	0.038	0.000	0.000	0.000	0.000
66	M	70	THR	0	-0.047	-0.031	9.433	0.238	0.238	0.000	0.000	0.000	0.000
67	M	71	MET	0	-0.071	-0.011	10.766	0.002	0.002	0.000	0.000	0.000	0.000
68	M	81	SER	0	-0.034	-0.034	26.919	0.006	0.006	0.000	0.000	0.000	0.000
69	M	82	GLU	-1	-0.921	-0.976	27.955	0.179	0.179	0.000	0.000	0.000	0.000
70	M	83	GLU	-1	-0.830	-0.912	27.142	0.248	0.248	0.000	0.000	0.000	0.000
71	M	84	GLU	-1	-0.937	-0.948	24.580	0.319	0.319	0.000	0.000	0.000	0.000
72	M	85	ILE	0	-0.008	-0.017	27.252	-0.004	-0.004	0.000	0.000	0.000	0.000
73	M	86	ARG	1	0.736	0.837	30.589	-0.220	-0.220	0.000	0.000	0.000	0.000
74	M	87	GLU	-1	-0.966	-0.975	28.039	0.297	0.297	0.000	0.000	0.000	0.000
75	M	88	ALA	0	-0.075	-0.025	30.257	-0.006	-0.006	0.000	0.000	0.000	0.000
76	M	89	PHE	0	-0.033	-0.027	31.827	-0.010	-0.010	0.000	0.000	0.000	0.000
77	M	97	ASN	0	-0.055	-0.040	38.722	0.005	0.005	0.000	0.000	0.000	0.000
78	M	98	GLY	0	0.023	0.013	39.828	-0.009	-0.009	0.000	0.000	0.000	0.000
79	M	99	TYR	0	-0.049	-0.020	41.591	-0.004	-0.004	0.000	0.000	0.000	0.000
80	M	100	ILE	0	0.014	0.012	37.547	0.007	0.007	0.000	0.000	0.000	0.000
81	M	101	SER	0	-0.025	-0.007	40.983	-0.007	-0.007	0.000	0.000	0.000	0.000
82	M	115	LYS	1	0.799	0.883	29.443	-0.131	-0.131	0.000	0.000	0.000	0.000
83	M	116	LEU	0	-0.004	-0.018	30.969	0.004	0.004	0.000	0.000	0.000	0.000
84	M	117	THR	0	-0.065	-0.055	34.602	-0.005	-0.005	0.000	0.000	0.000	0.000
85	M	118	ASP	-1	-0.872	-0.947	37.779	0.111	0.111	0.000	0.000	0.000	0.000
86	M	119	GLU	-1	-0.955	-0.969	40.911	0.076	0.076	0.000	0.000	0.000	0.000
87	M	120	GLU	-1	-0.714	-0.824	37.008	0.125	0.125	0.000	0.000	0.000	0.000
88	M	121	VAL	0	-0.017	-0.004	38.828	0.003	0.003	0.000	0.000	0.000	0.000
89	M	122	ASP	-1	-0.936	-0.967	41.183	0.089	0.089	0.000	0.000	0.000	0.000
90	M	123	GLU	-1	-1.022	-1.017	43.143	0.088	0.088	0.000	0.000	0.000	0.000
91	M	124	MET	0	-0.011	-0.011	37.501	0.000	0.000	0.000	0.000	0.000	0.000
92	M	125	ILE	0	-0.020	-0.012	42.940	-0.001	-0.001	0.000	0.000	0.000	0.000
93	M	126	ARG	1	0.821	0.916	45.359	-0.085	-0.085	0.000	0.000	0.000	0.000
94	M	127	GLU	-1	-0.969	-0.978	44.541	0.098	0.098	0.000	0.000	0.000	0.000
95	M	128	ALA	0	0.005	0.006	43.875	-0.002	-0.002	0.000	0.000	0.000	0.000
96	M	129	ASP	-1	-0.947	-0.975	45.996	0.084	0.084	0.000	0.000	0.000	0.000
97	M	130	ILE	0	-0.024	0.000	47.729	0.003	0.003	0.000	0.000	0.000	0.000
98	M	131	ASP	-1	-0.906	-0.953	48.764	0.094	0.094	0.000	0.000	0.000	0.000
99	M	132	GLY	0	-0.104	-0.054	50.566	-0.002	-0.002	0.000	0.000	0.000	0.000
100	M	133	ASP	-1	-0.979	-1.005	49.759	0.090	0.090	0.000	0.000	0.000	0.000
101	M	134	GLY	0	-0.034	-0.023	47.542	0.000	0.000	0.000	0.000	0.000	0.000
102	M	135	GLN	0	-0.062	-0.019	45.144	0.010	0.010	0.000	0.000	0.000	0.000
103	M	136	VAL	0	0.028	0.015	43.328	-0.006	-0.006	0.000	0.000	0.000	0.000
104	M	137	ASN	0	-0.017	-0.025	42.932	0.007	0.007	0.000	0.000	0.000	0.000
105	M	138	TYR	-1	-0.945	-0.971	36.059	0.181	0.181	0.000	0.000	0.000	0.000
106	M	139	GLU	-1	-0.745	-0.853	36.702	0.176	0.176	0.000	0.000	0.000	0.000
107	M	140	GLU	-1	-0.890	-0.929	38.719	0.114	0.114	0.000	0.000	0.000	0.000
108	M	141	PHE	0	0.025	-0.009	38.354	-0.002	-0.002	0.000	0.000	0.000	0.000
109	M	142	VAL	0	0.001	0.016	34.189	0.001	0.001	0.000	0.000	0.000	0.000
110	M	143	GLN	0	-0.066	-0.044	35.719	-0.006	-0.006	0.000	0.000	0.000	0.000
111	M	144	MET	0	-0.056	-0.003	38.011	-0.003	-0.003	0.000	0.000	0.000	0.000
112	M	145	MET	0	-0.053	-0.028	33.860	-0.007	-0.007	0.000	0.000	0.000	0.000
113	M	146	THR	0	-0.002	0.008	33.222	0.006	0.006	0.000	0.000	0.000	0.000
114	M	147	ALA	0	-0.105	-0.032	34.170	-0.005	-0.005	0.000	0.000	0.000	0.000

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