FMO DATABASE

FMODB ID: 94GY2

Calculation Name: 2ONT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ONT

Chain ID: A

ChEMBL ID:

UniProt ID: P12497

Base Structure: X-ray

Registration Date: 2023-06-21

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	73
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-400301.488307
FMO2-HF: Nuclear repulsion	370415.729579
FMO2-HF: Total energy	-29885.758729
FMO2-MP2: Total energy	-29969.925874

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:148:THR)

Summations of interaction energy for fragment #1(A:148: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.
-28.705	-19.923	8.526	-7.638	-9.669	-0.005

Interaction energy analysis for fragmet #1(A:148:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / 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

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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	A	150	ILE	0	-0.016	-0.043	2.179	-5.674	-3.154	2.963	-2.731	-2.752	-0.019
4	A	151	LEU	0	-0.045	-0.006	4.764	0.947	1.076	-0.001	-0.006	-0.122	0.000
5	A	152	ASP	-1	-0.867	-0.923	1.883	-11.173	-8.560	2.373	-2.572	-2.414	-0.003
6	A	153	ILE	0	-0.086	-0.039	2.325	0.606	1.509	2.528	-0.968	-2.462	0.010
7	A	154	ARG	1	0.883	0.951	4.776	-0.554	-0.509	-0.001	-0.012	-0.032	0.000
8	A	155	GLN	0	0.030	0.019	8.096	0.431	0.431	0.000	0.000	0.000	0.000
9	A	156	GLY	0	-0.002	-0.011	10.562	-0.134	-0.134	0.000	0.000	0.000	0.000
10	A	157	PRO	0	0.011	-0.008	12.299	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	158	LYS	1	0.956	0.972	14.977	-0.696	-0.696	0.000	0.000	0.000	0.000
12	A	159	GLU	-1	-0.806	-0.860	9.342	1.586	1.586	0.000	0.000	0.000	0.000
13	A	160	PRO	0	0.041	0.027	13.968	-0.060	-0.060	0.000	0.000	0.000	0.000
14	A	161	PHE	0	0.062	0.018	13.790	0.098	0.098	0.000	0.000	0.000	0.000
15	A	162	ARG	1	0.937	0.959	14.035	-0.329	-0.329	0.000	0.000	0.000	0.000
16	A	163	ASP	-1	-0.860	-0.930	11.700	0.755	0.755	0.000	0.000	0.000	0.000
17	A	164	TYR	0	-0.021	0.002	8.751	0.165	0.165	0.000	0.000	0.000	0.000
18	A	165	VAL	0	-0.003	0.002	9.109	0.209	0.209	0.000	0.000	0.000	0.000
19	A	166	ASP	-1	-0.833	-0.904	10.661	0.803	0.803	0.000	0.000	0.000	0.000
20	A	167	ARG	1	0.767	0.841	4.317	-2.908	-2.821	-0.001	-0.005	-0.081	0.000
21	A	168	PHE	0	0.013	0.011	6.096	0.286	0.286	0.000	0.000	0.000	0.000
22	A	169	TYR	0	0.085	0.025	7.421	-0.280	-0.280	0.000	0.000	0.000	0.000
23	A	170	LYS	1	0.804	0.912	6.594	-1.431	-1.431	0.000	0.000	0.000	0.000
24	A	171	THR	0	0.019	0.021	2.423	-4.565	-2.122	0.666	-1.337	-1.772	0.007
25	A	172	LEU	0	-0.005	0.000	4.961	-0.933	-0.891	-0.001	-0.007	-0.034	0.000
26	A	173	ARG	1	0.813	0.878	8.364	-0.468	-0.468	0.000	0.000	0.000	0.000
27	A	174	ALA	0	-0.023	0.006	6.104	0.014	0.014	0.000	0.000	0.000	0.000
28	A	175	GLU	-1	-0.783	-0.864	6.282	-5.059	-5.059	0.000	0.000	0.000	0.000
29	A	176	GLN	0	0.030	0.038	8.799	0.461	0.461	0.000	0.000	0.000	0.000
30	A	177	SER	0	0.012	-0.022	12.199	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	178	GLN	0	-0.004	-0.025	14.839	0.008	0.008	0.000	0.000	0.000	0.000
32	A	179	GLU	-1	-0.890	-0.931	11.584	-1.041	-1.041	0.000	0.000	0.000	0.000
33	A	180	VAL	0	0.019	0.006	9.596	0.044	0.044	0.000	0.000	0.000	0.000
34	A	181	LYS	1	0.903	0.967	12.157	0.590	0.590	0.000	0.000	0.000	0.000
35	A	182	ASN	0	0.020	0.009	15.895	0.147	0.147	0.000	0.000	0.000	0.000
36	A	183	TRP	0	0.105	0.059	11.890	0.026	0.026	0.000	0.000	0.000	0.000
37	A	184	MET	0	-0.024	-0.021	14.156	0.102	0.102	0.000	0.000	0.000	0.000
38	A	185	THR	0	-0.011	-0.023	15.379	0.062	0.062	0.000	0.000	0.000	0.000
39	A	186	GLU	-1	-0.959	-0.964	16.032	-0.626	-0.626	0.000	0.000	0.000	0.000
40	A	187	THR	0	0.057	0.026	14.963	0.047	0.047	0.000	0.000	0.000	0.000
41	A	188	LEU	0	-0.067	-0.040	17.402	0.059	0.059	0.000	0.000	0.000	0.000
42	A	189	LEU	0	-0.015	-0.008	20.201	0.039	0.039	0.000	0.000	0.000	0.000
43	A	190	VAL	0	0.041	0.021	20.097	0.038	0.038	0.000	0.000	0.000	0.000
44	A	191	GLN	0	-0.086	-0.046	18.577	0.063	0.063	0.000	0.000	0.000	0.000
45	A	192	ASN	0	0.012	-0.004	22.007	0.032	0.032	0.000	0.000	0.000	0.000
46	A	193	ALA	0	0.010	0.041	25.158	0.020	0.020	0.000	0.000	0.000	0.000
47	A	194	ASN	0	0.049	0.013	27.181	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	195	PRO	0	0.013	-0.009	28.758	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	196	ASP	-1	-0.867	-0.932	29.276	-0.140	-0.140	0.000	0.000	0.000	0.000
50	A	197	CYS	0	0.004	-0.001	28.786	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	198	LYS	1	0.798	0.897	23.635	0.185	0.185	0.000	0.000	0.000	0.000
52	A	199	THR	0	-0.044	-0.019	24.552	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	200	ILE	0	0.012	0.003	25.722	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	201	LEU	0	0.008	-0.006	23.131	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	202	LYS	1	0.943	0.977	20.385	0.228	0.228	0.000	0.000	0.000	0.000
56	A	203	ALA	0	-0.076	-0.029	21.268	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	204	LEU	0	0.009	0.013	22.501	0.013	0.013	0.000	0.000	0.000	0.000
58	A	205	GLY	0	-0.039	-0.003	19.089	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	206	PRO	0	-0.051	-0.041	14.426	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	207	GLY	0	0.016	-0.001	16.314	0.011	0.011	0.000	0.000	0.000	0.000
61	A	208	ALA	0	-0.005	0.030	17.002	0.026	0.026	0.000	0.000	0.000	0.000
62	A	209	THR	0	-0.002	-0.025	20.284	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	210	LEU	0	0.014	-0.006	22.537	0.025	0.025	0.000	0.000	0.000	0.000
64	A	211	GLU	-1	-0.913	-0.964	24.646	-0.268	-0.268	0.000	0.000	0.000	0.000
65	A	212	GLU	-1	-0.790	-0.873	23.249	-0.402	-0.402	0.000	0.000	0.000	0.000
66	A	213	MET	0	-0.040	-0.011	20.097	0.035	0.035	0.000	0.000	0.000	0.000
67	A	214	MET	0	-0.039	-0.023	25.913	0.020	0.020	0.000	0.000	0.000	0.000
68	A	215	THR	0	-0.028	-0.019	29.352	0.024	0.024	0.000	0.000	0.000	0.000
69	A	216	ALA	0	-0.013	-0.002	27.892	0.019	0.019	0.000	0.000	0.000	0.000
70	A	217	CYS	0	-0.063	-0.029	28.261	0.012	0.012	0.000	0.000	0.000	0.000
71	A	218	GLN	0	-0.041	-0.021	31.255	0.022	0.022	0.000	0.000	0.000	0.000
72	A	219	GLY	0	-0.014	-0.012	34.760	0.004	0.004	0.000	0.000	0.000	0.000
73	A	220	VAL	0	-0.035	-0.003	33.438	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:148:THR)