FMO DATABASE

FMODB ID: K3493

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	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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-789873.777599
FMO2-HF: Nuclear repulsion	742961.687678
FMO2-HF: Total energy	-46912.089921
FMO2-MP2: Total energy	-47044.440549

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.
-7.695	-2.099	2.744	-2.364	-5.975	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 : 0.050 / q_NPA : 0.011

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	0.949	0.955	3.884	-1.486	-0.119	-0.008	-0.631	-0.727	0.003
4	A	11	ASN	0	-0.041	-0.025	5.806	0.275	0.275	0.000	0.000	0.000	0.000
5	A	12	CYS	0	-0.039	0.013	2.978	-0.362	0.399	1.260	-0.553	-1.468	0.000
6	A	13	LEU	0	0.089	0.029	5.716	-0.247	-0.247	0.000	0.000	0.000	0.000
7	A	14	LEU	0	0.051	0.031	2.912	-2.564	-0.323	1.301	-0.687	-2.855	0.007
8	A	15	THR	0	0.055	0.004	2.989	-1.682	-0.501	0.192	-0.490	-0.883	-0.005
9	A	16	VAL	0	-0.059	-0.023	4.911	0.054	0.100	-0.001	-0.003	-0.042	0.000
10	A	17	MET	0	0.001	0.014	7.999	0.106	0.106	0.000	0.000	0.000	0.000
11	A	18	ASP	-1	-0.862	-0.930	6.065	-2.120	-2.120	0.000	0.000	0.000	0.000
12	A	19	ARG	1	0.967	0.981	8.786	0.732	0.732	0.000	0.000	0.000	0.000
13	A	20	TYR	0	-0.053	-0.035	10.709	0.097	0.097	0.000	0.000	0.000	0.000
14	A	21	SER	0	0.008	-0.036	12.550	0.039	0.039	0.000	0.000	0.000	0.000
15	A	22	ALA	0	-0.033	-0.022	12.685	0.058	0.058	0.000	0.000	0.000	0.000
16	A	23	VAL	0	-0.042	-0.021	14.512	0.069	0.069	0.000	0.000	0.000	0.000
17	A	24	VAL	0	0.028	0.014	16.846	0.048	0.048	0.000	0.000	0.000	0.000
18	A	25	ARG	1	0.846	0.902	15.644	0.636	0.636	0.000	0.000	0.000	0.000
19	A	26	ASN	0	-0.026	-0.014	18.593	0.027	0.027	0.000	0.000	0.000	0.000
20	A	27	MET	0	-0.023	-0.003	20.362	0.039	0.039	0.000	0.000	0.000	0.000
21	A	28	GLU	-1	-0.809	-0.898	22.149	-0.259	-0.259	0.000	0.000	0.000	0.000
22	A	29	GLN	0	-0.081	-0.026	22.420	0.018	0.018	0.000	0.000	0.000	0.000
23	A	30	VAL	0	-0.004	0.000	24.367	0.021	0.021	0.000	0.000	0.000	0.000
24	A	31	VAL	0	-0.046	-0.010	26.679	0.023	0.023	0.000	0.000	0.000	0.000
25	A	32	MET	0	-0.021	-0.018	28.305	0.005	0.005	0.000	0.000	0.000	0.000
26	A	33	ILE	0	-0.024	-0.010	30.997	0.008	0.008	0.000	0.000	0.000	0.000
27	A	34	PRO	0	0.049	0.018	30.222	0.009	0.009	0.000	0.000	0.000	0.000
28	A	35	SER	0	-0.008	-0.001	32.287	0.003	0.003	0.000	0.000	0.000	0.000
29	A	36	LEU	0	-0.008	-0.009	34.522	0.008	0.008	0.000	0.000	0.000	0.000
30	A	37	LEU	0	-0.019	0.000	28.966	0.002	0.002	0.000	0.000	0.000	0.000
31	A	38	ARG	1	0.874	0.929	33.377	0.116	0.116	0.000	0.000	0.000	0.000
32	A	39	ASP	-1	-0.882	-0.933	36.273	-0.091	-0.091	0.000	0.000	0.000	0.000
33	A	40	VAL	0	-0.079	-0.042	33.472	0.006	0.006	0.000	0.000	0.000	0.000
34	A	41	GLN	0	0.025	0.001	34.294	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	42	LEU	0	0.014	0.009	29.592	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	43	SER	0	-0.024	-0.012	31.697	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	44	GLY	0	0.022	0.029	33.664	0.003	0.003	0.000	0.000	0.000	0.000
38	A	45	PRO	0	-0.062	-0.055	34.208	0.006	0.006	0.000	0.000	0.000	0.000
39	A	46	GLY	0	0.025	0.033	37.524	0.001	0.001	0.000	0.000	0.000	0.000
40	A	47	GLY	0	0.034	0.010	39.660	0.001	0.001	0.000	0.000	0.000	0.000
41	A	48	SER	0	-0.103	-0.050	40.065	0.000	0.000	0.000	0.000	0.000	0.000
42	A	49	VAL	0	0.018	0.025	36.891	0.002	0.002	0.000	0.000	0.000	0.000
43	A	50	GLN	0	-0.041	-0.024	40.286	0.001	0.001	0.000	0.000	0.000	0.000
44	A	51	ASP	-1	-0.850	-0.936	40.982	-0.071	-0.071	0.000	0.000	0.000	0.000
45	A	52	GLY	0	-0.023	-0.016	40.781	0.003	0.003	0.000	0.000	0.000	0.000
46	A	53	ALA	0	-0.057	-0.014	37.612	0.000	0.000	0.000	0.000	0.000	0.000
47	A	54	PRO	0	-0.013	-0.012	32.579	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	55	ASP	-1	-0.717	-0.826	33.677	-0.110	-0.110	0.000	0.000	0.000	0.000
49	A	56	LEU	0	0.029	0.002	28.221	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	57	TYR	0	-0.026	-0.010	29.419	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	58	THR	0	-0.012	-0.026	29.728	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	59	TYR	0	-0.042	-0.040	23.361	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	60	PHE	0	0.007	-0.014	25.337	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	61	THR	0	-0.047	-0.041	24.950	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	62	MET	0	-0.010	0.030	22.598	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.001	0.000	20.126	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	64	LYS	1	0.815	0.890	20.241	0.219	0.219	0.000	0.000	0.000	0.000
58	A	65	SER	0	-0.046	-0.033	21.422	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	66	ILE	0	0.044	0.015	17.317	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	67	CYS	0	-0.057	-0.015	16.890	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	68	VAL	0	0.001	0.011	17.282	-0.051	-0.051	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.771	-0.895	18.099	-0.189	-0.189	0.000	0.000	0.000	0.000
63	A	70	VAL	0	-0.043	-0.027	12.364	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	71	ASP	-1	-0.764	-0.840	13.134	-0.686	-0.686	0.000	0.000	0.000	0.000
65	A	72	HIS	0	-0.132	-0.066	14.054	-0.062	-0.062	0.000	0.000	0.000	0.000
66	A	73	GLY	0	-0.036	-0.017	11.592	0.013	0.013	0.000	0.000	0.000	0.000
67	A	74	LEU	0	-0.066	-0.029	11.771	0.088	0.088	0.000	0.000	0.000	0.000
68	A	75	LEU	0	0.004	0.009	14.752	0.053	0.053	0.000	0.000	0.000	0.000
69	A	76	PRO	0	-0.030	-0.009	16.891	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	105	ASP	-1	-0.805	-0.863	35.186	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	106	ARG	1	0.806	0.850	31.478	0.015	0.015	0.000	0.000	0.000	0.000
72	A	107	ILE	0	0.025	0.012	30.262	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	108	SER	0	-0.027	-0.006	30.337	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	109	GLU	-1	-0.888	-0.950	27.997	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	110	GLU	-1	-0.871	-0.922	23.934	-0.111	-0.111	0.000	0.000	0.000	0.000
76	A	111	LEU	0	-0.015	-0.033	25.444	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	112	ASP	-1	-0.871	-0.939	26.842	-0.051	-0.051	0.000	0.000	0.000	0.000
78	A	113	LEU	0	-0.059	-0.015	21.476	0.009	0.009	0.000	0.000	0.000	0.000
79	A	114	GLU	-1	-0.831	-0.895	22.136	-0.147	-0.147	0.000	0.000	0.000	0.000
80	A	115	ALA	0	0.014	0.002	22.930	0.003	0.003	0.000	0.000	0.000	0.000
81	A	116	GLN	0	-0.055	-0.035	22.429	0.022	0.022	0.000	0.000	0.000	0.000
82	A	117	PHE	0	-0.014	-0.011	15.378	0.023	0.023	0.000	0.000	0.000	0.000
83	A	118	HIS	0	-0.004	-0.003	18.813	0.035	0.035	0.000	0.000	0.000	0.000
84	A	119	LEU	0	0.017	0.021	20.235	0.015	0.015	0.000	0.000	0.000	0.000
85	A	120	HIS	0	-0.005	0.008	17.083	0.038	0.038	0.000	0.000	0.000	0.000
86	A	121	PHE	0	-0.003	0.000	14.961	0.048	0.048	0.000	0.000	0.000	0.000
87	A	122	CYS	0	0.012	0.019	16.115	0.021	0.021	0.000	0.000	0.000	0.000
88	A	123	SER	0	-0.069	-0.054	18.774	0.026	0.026	0.000	0.000	0.000	0.000
89	A	124	LEU	0	-0.003	-0.008	12.432	0.036	0.036	0.000	0.000	0.000	0.000
90	A	125	HIS	0	0.026	0.023	14.579	0.075	0.075	0.000	0.000	0.000	0.000
91	A	126	HIS	0	0.033	0.024	15.555	0.010	0.010	0.000	0.000	0.000	0.000
92	A	127	ILE	0	-0.017	-0.015	15.834	0.011	0.011	0.000	0.000	0.000	0.000
93	A	128	LEU	0	0.019	0.006	10.742	0.028	0.028	0.000	0.000	0.000	0.000
94	A	129	THR	0	0.000	0.015	14.603	0.003	0.003	0.000	0.000	0.000	0.000
95	A	130	HIS	0	-0.001	-0.007	16.953	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	131	LEU	0	-0.012	-0.018	15.618	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	132	THR	0	-0.013	-0.008	14.511	0.027	0.027	0.000	0.000	0.000	0.000
98	A	133	ARG	1	0.888	0.944	16.548	-0.116	-0.116	0.000	0.000	0.000	0.000
99	A	134	LYS	1	0.797	0.880	20.205	-0.154	-0.154	0.000	0.000	0.000	0.000
100	A	135	ALA	0	0.047	0.027	17.369	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	136	GLN	0	0.005	0.010	18.683	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	137	GLU	-1	-0.784	-0.875	20.937	0.113	0.113	0.000	0.000	0.000	0.000
103	A	138	VAL	0	-0.021	-0.008	21.907	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	139	THR	0	-0.005	-0.008	20.603	0.004	0.004	0.000	0.000	0.000	0.000
105	A	140	ARG	1	0.885	0.925	23.163	-0.096	-0.096	0.000	0.000	0.000	0.000
106	A	141	LYS	1	0.812	0.896	26.085	-0.130	-0.130	0.000	0.000	0.000	0.000
107	A	142	TYR	0	0.072	0.024	25.800	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	143	GLN	0	-0.018	-0.003	25.819	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	144	GLU	-1	-0.801	-0.865	28.613	0.090	0.090	0.000	0.000	0.000	0.000
110	A	145	MET	0	-0.079	-0.041	30.956	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	146	THR	0	-0.024	-0.014	29.943	0.004	0.004	0.000	0.000	0.000	0.000
112	A	147	GLY	0	-0.003	0.001	32.539	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	148	GLN	0	-0.027	-0.013	27.213	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	149	VAL	0	-0.037	-0.006	29.681	-0.007	-0.007	0.000	0.000	0.000	0.000

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