FMO DATABASE

FMODB ID: Q12YY

Calculation Name: 3ONT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ONT

Chain ID: A

ChEMBL ID:

UniProt ID: Q62264

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-787194.510871
FMO2-HF: Nuclear repulsion	740282.994892
FMO2-HF: Total energy	-46911.515978
FMO2-MP2: Total energy	-47043.921149

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:8:TYR)

Summations of interaction energy for fragment #1(A:8:TYR)

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.
-7.681	-3.011	0.644	-1.695	-3.619	0.005

Interaction energy analysis for fragmet #1(A:8:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.008

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	10	LYS	1	0.996	0.993	3.781	-2.004	-0.627	-0.005	-0.704	-0.668	0.003
4	A	11	ASN	0	-0.028	-0.023	6.325	0.021	0.021	0.000	0.000	0.000	0.000
5	A	12	CYS	0	-0.068	0.004	3.282	-0.150	0.652	0.320	-0.276	-0.847	0.000
6	A	13	LEU	0	0.104	0.039	6.133	-0.264	-0.264	0.000	0.000	0.000	0.000
7	A	14	LEU	0	0.060	0.020	3.265	-1.738	-0.113	0.271	-0.401	-1.495	0.004
8	A	15	THR	0	0.022	-0.005	3.230	-1.536	-0.712	0.059	-0.313	-0.569	-0.002
9	A	16	VAL	0	-0.031	-0.019	5.138	0.008	0.050	-0.001	-0.001	-0.040	0.000
10	A	17	MET	0	-0.021	-0.002	8.301	0.084	0.084	0.000	0.000	0.000	0.000
11	A	18	ASP	-1	-0.887	-0.942	6.950	-2.121	-2.121	0.000	0.000	0.000	0.000
12	A	19	ARG	1	0.974	0.984	9.317	0.621	0.621	0.000	0.000	0.000	0.000
13	A	20	TYR	0	-0.048	-0.026	11.055	0.094	0.094	0.000	0.000	0.000	0.000
14	A	21	SER	0	0.016	-0.030	12.856	0.043	0.043	0.000	0.000	0.000	0.000
15	A	22	ALA	0	-0.031	-0.010	13.149	0.051	0.051	0.000	0.000	0.000	0.000
16	A	23	VAL	0	-0.045	-0.029	14.978	0.074	0.074	0.000	0.000	0.000	0.000
17	A	24	VAL	0	0.029	0.015	17.100	0.052	0.052	0.000	0.000	0.000	0.000
18	A	25	ARG	1	0.872	0.921	16.093	0.693	0.693	0.000	0.000	0.000	0.000
19	A	26	ASN	0	-0.023	-0.014	19.129	0.035	0.035	0.000	0.000	0.000	0.000
20	A	27	MET	0	-0.033	-0.012	20.950	0.043	0.043	0.000	0.000	0.000	0.000
21	A	28	GLU	-1	-0.849	-0.930	22.679	-0.312	-0.312	0.000	0.000	0.000	0.000
22	A	29	GLN	0	-0.089	-0.024	22.659	0.023	0.023	0.000	0.000	0.000	0.000
23	A	30	VAL	0	0.006	-0.001	24.893	0.024	0.024	0.000	0.000	0.000	0.000
24	A	31	VAL	0	-0.038	-0.005	26.982	0.025	0.025	0.000	0.000	0.000	0.000
25	A	32	MET	0	-0.017	-0.015	29.008	0.003	0.003	0.000	0.000	0.000	0.000
26	A	33	ILE	0	-0.030	-0.015	31.616	0.007	0.007	0.000	0.000	0.000	0.000
27	A	34	PRO	0	0.046	0.012	30.696	0.009	0.009	0.000	0.000	0.000	0.000
28	A	35	SER	0	-0.021	-0.008	32.704	0.004	0.004	0.000	0.000	0.000	0.000
29	A	36	LEU	0	0.001	-0.001	35.122	0.009	0.009	0.000	0.000	0.000	0.000
30	A	37	LEU	0	-0.025	-0.005	29.567	0.004	0.004	0.000	0.000	0.000	0.000
31	A	38	ARG	1	0.910	0.958	34.044	0.128	0.128	0.000	0.000	0.000	0.000
32	A	39	ASP	-1	-0.901	-0.946	36.656	-0.094	-0.094	0.000	0.000	0.000	0.000
33	A	40	VAL	0	-0.057	-0.006	34.007	0.005	0.005	0.000	0.000	0.000	0.000
34	A	41	GLN	0	0.038	-0.008	34.888	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	42	LEU	0	0.019	0.019	30.025	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	43	SER	0	-0.023	-0.019	32.198	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	44	GLY	0	0.030	0.034	33.928	0.004	0.004	0.000	0.000	0.000	0.000
38	A	45	PRO	0	-0.014	-0.004	34.522	0.006	0.006	0.000	0.000	0.000	0.000
39	A	46	GLY	0	0.002	0.004	37.848	0.003	0.003	0.000	0.000	0.000	0.000
40	A	47	GLY	0	0.023	0.015	40.289	0.000	0.000	0.000	0.000	0.000	0.000
41	A	48	SER	0	-0.134	-0.082	40.628	0.001	0.001	0.000	0.000	0.000	0.000
42	A	49	VAL	0	-0.003	0.006	37.604	0.001	0.001	0.000	0.000	0.000	0.000
43	A	50	GLN	0	-0.006	0.001	40.946	0.000	0.000	0.000	0.000	0.000	0.000
44	A	51	ASP	-1	-0.898	-0.953	41.653	-0.076	-0.076	0.000	0.000	0.000	0.000
45	A	52	GLY	0	0.003	-0.002	41.522	0.004	0.004	0.000	0.000	0.000	0.000
46	A	53	ALA	0	-0.082	-0.031	38.243	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	54	PRO	0	0.002	-0.011	33.191	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	55	ASP	-1	-0.764	-0.861	34.300	-0.113	-0.113	0.000	0.000	0.000	0.000
49	A	56	LEU	0	0.035	-0.004	28.787	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	57	TYR	0	-0.013	-0.001	30.009	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	58	THR	0	-0.002	-0.023	30.403	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	59	TYR	0	-0.048	-0.040	23.885	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	60	PHE	0	0.020	-0.009	25.957	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	61	THR	0	-0.061	-0.042	25.517	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	62	MET	0	0.018	0.034	23.325	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.008	0.001	20.776	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	64	LYS	1	0.828	0.899	20.962	0.245	0.245	0.000	0.000	0.000	0.000
58	A	65	SER	0	-0.049	-0.037	22.001	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	66	ILE	0	0.047	0.024	17.899	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	67	CYS	0	-0.056	-0.018	17.364	-0.042	-0.042	0.000	0.000	0.000	0.000
61	A	68	VAL	0	0.009	0.009	17.371	-0.062	-0.062	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.821	-0.920	17.976	-0.243	-0.243	0.000	0.000	0.000	0.000
63	A	70	VAL	0	-0.052	-0.036	12.675	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	71	ASP	-1	-0.770	-0.842	12.988	-0.799	-0.799	0.000	0.000	0.000	0.000
65	A	72	HIS	0	-0.134	-0.064	14.146	-0.074	-0.074	0.000	0.000	0.000	0.000
66	A	73	GLY	0	-0.048	-0.021	11.359	0.002	0.002	0.000	0.000	0.000	0.000
67	A	74	LEU	0	-0.046	-0.009	12.108	0.093	0.093	0.000	0.000	0.000	0.000
68	A	75	LEU	0	-0.004	0.000	14.851	0.035	0.035	0.000	0.000	0.000	0.000
69	A	76	PRO	0	-0.019	-0.001	17.034	0.006	0.006	0.000	0.000	0.000	0.000
70	A	105	ASP	-1	-0.847	-0.925	35.766	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	106	ARG	1	0.846	0.914	32.221	0.007	0.007	0.000	0.000	0.000	0.000
72	A	107	ILE	0	0.032	0.020	30.459	0.000	0.000	0.000	0.000	0.000	0.000
73	A	108	SER	0	-0.021	-0.024	30.641	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	109	GLU	-1	-0.906	-0.959	28.351	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	110	GLU	-1	-0.858	-0.915	24.455	-0.109	-0.109	0.000	0.000	0.000	0.000
76	A	111	LEU	0	-0.007	-0.030	26.131	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	112	ASP	-1	-0.890	-0.922	27.865	-0.052	-0.052	0.000	0.000	0.000	0.000
78	A	113	LEU	0	-0.085	-0.034	22.136	0.006	0.006	0.000	0.000	0.000	0.000
79	A	114	GLU	-1	-0.818	-0.892	22.613	-0.173	-0.173	0.000	0.000	0.000	0.000
80	A	115	ALA	0	0.018	0.008	23.328	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	116	GLN	0	-0.024	-0.022	23.057	0.023	0.023	0.000	0.000	0.000	0.000
82	A	117	PHE	0	-0.029	-0.010	15.696	0.024	0.024	0.000	0.000	0.000	0.000
83	A	118	HIS	0	0.026	0.007	19.181	0.035	0.035	0.000	0.000	0.000	0.000
84	A	119	LEU	0	0.002	0.010	20.667	0.013	0.013	0.000	0.000	0.000	0.000
85	A	120	HIS	0	-0.004	-0.007	17.336	0.035	0.035	0.000	0.000	0.000	0.000
86	A	121	PHE	0	-0.026	-0.002	15.346	0.042	0.042	0.000	0.000	0.000	0.000
87	A	122	CYS	0	0.032	0.024	16.338	0.008	0.008	0.000	0.000	0.000	0.000
88	A	123	SER	0	-0.056	-0.042	18.903	0.024	0.024	0.000	0.000	0.000	0.000
89	A	124	LEU	0	-0.018	-0.008	12.272	0.041	0.041	0.000	0.000	0.000	0.000
90	A	125	HIS	0	0.022	0.022	14.719	0.074	0.074	0.000	0.000	0.000	0.000
91	A	126	HIS	0	0.027	0.015	15.713	0.007	0.007	0.000	0.000	0.000	0.000
92	A	127	ILE	0	-0.012	-0.013	15.907	0.013	0.013	0.000	0.000	0.000	0.000
93	A	128	LEU	0	0.022	0.005	10.864	0.023	0.023	0.000	0.000	0.000	0.000
94	A	129	THR	0	0.000	0.021	14.882	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	130	HIS	0	-0.004	-0.004	17.113	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	131	LEU	0	-0.013	-0.029	15.810	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	132	THR	0	-0.018	-0.010	14.673	0.027	0.027	0.000	0.000	0.000	0.000
98	A	133	ARG	1	0.900	0.950	16.679	-0.090	-0.090	0.000	0.000	0.000	0.000
99	A	134	LYS	1	0.812	0.901	20.307	-0.138	-0.138	0.000	0.000	0.000	0.000
100	A	135	ALA	0	0.055	0.021	17.455	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	136	GLN	0	0.005	0.000	18.753	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	137	GLU	-1	-0.792	-0.881	20.888	0.100	0.100	0.000	0.000	0.000	0.000
103	A	138	VAL	0	-0.032	-0.015	21.813	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	139	THR	0	-0.023	-0.009	20.597	0.006	0.006	0.000	0.000	0.000	0.000
105	A	140	ARG	1	0.902	0.937	23.102	-0.082	-0.082	0.000	0.000	0.000	0.000
106	A	141	LYS	1	0.845	0.926	26.129	-0.123	-0.123	0.000	0.000	0.000	0.000
107	A	142	TYR	0	0.051	0.018	25.714	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	143	GLN	0	0.015	0.014	24.991	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	144	GLU	-1	-0.814	-0.876	28.579	0.082	0.082	0.000	0.000	0.000	0.000
110	A	145	MET	0	-0.068	-0.046	31.014	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	146	THR	0	-0.041	-0.016	30.082	0.004	0.004	0.000	0.000	0.000	0.000
112	A	147	GLY	0	-0.011	-0.005	32.723	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	148	GLN	0	-0.024	-0.018	27.561	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	149	VAL	0	-0.056	-0.013	29.660	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:TYR)