FMO DATABASE

FMODB ID: MV3MZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-401156.92898
FMO2-HF: Nuclear repulsion	371270.904987
FMO2-HF: Total energy	-29886.023993
FMO2-MP2: Total energy	-29970.164139

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.
-36.33	-26.539	12.688	-10.253	-12.225	-0.022

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 : -0.045 / q_NPA : -0.025

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	-0.027	-0.046	1.971	-9.409	-8.014	5.773	-3.687	-3.481	-0.028
4	A	151	LEU	0	-0.002	0.013	4.368	0.834	0.988	-0.001	-0.008	-0.146	0.000
5	A	152	ASP	-1	-0.843	-0.911	2.038	-12.884	-9.196	3.310	-3.581	-3.417	-0.020
6	A	153	ILE	0	-0.090	-0.025	2.459	0.326	1.725	1.781	-0.925	-2.255	0.010
7	A	154	ARG	1	0.863	0.924	4.846	-0.002	0.035	-0.001	-0.005	-0.030	0.000
8	A	155	GLN	0	0.030	0.021	8.363	0.440	0.440	0.000	0.000	0.000	0.000
9	A	156	GLY	0	0.013	0.006	11.100	-0.129	-0.129	0.000	0.000	0.000	0.000
10	A	157	PRO	0	-0.019	-0.031	12.981	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	158	LYS	1	0.938	0.963	15.731	-0.682	-0.682	0.000	0.000	0.000	0.000
12	A	159	GLU	-1	-0.778	-0.850	9.887	1.567	1.567	0.000	0.000	0.000	0.000
13	A	160	PRO	0	0.012	0.011	14.459	-0.066	-0.066	0.000	0.000	0.000	0.000
14	A	161	PHE	0	0.042	0.018	14.008	0.104	0.104	0.000	0.000	0.000	0.000
15	A	162	ARG	1	0.952	0.967	13.871	-0.359	-0.359	0.000	0.000	0.000	0.000
16	A	163	ASP	-1	-0.835	-0.918	11.794	0.833	0.833	0.000	0.000	0.000	0.000
17	A	164	TYR	0	-0.017	0.002	8.581	0.181	0.181	0.000	0.000	0.000	0.000
18	A	165	VAL	0	0.021	0.013	9.101	0.251	0.251	0.000	0.000	0.000	0.000
19	A	166	ASP	-1	-0.819	-0.904	10.384	1.013	1.013	0.000	0.000	0.000	0.000
20	A	167	ARG	1	0.787	0.852	5.013	-2.723	-2.723	0.000	0.000	0.000	0.000
21	A	168	PHE	0	0.016	0.013	5.556	0.712	0.712	0.000	0.000	0.000	0.000
22	A	169	TYR	0	0.065	0.009	7.340	-0.201	-0.201	0.000	0.000	0.000	0.000
23	A	170	LYS	1	0.787	0.911	6.266	-1.564	-1.564	0.000	0.000	0.000	0.000
24	A	171	THR	0	0.030	0.030	2.522	-7.301	-4.243	1.827	-2.039	-2.846	0.016
25	A	172	LEU	0	-0.016	-0.002	4.723	-1.210	-1.150	-0.001	-0.008	-0.050	0.000
26	A	173	ARG	1	0.791	0.865	8.279	-0.833	-0.833	0.000	0.000	0.000	0.000
27	A	174	ALA	0	-0.032	-0.005	5.985	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	175	GLU	-1	-0.797	-0.866	6.101	-4.855	-4.855	0.000	0.000	0.000	0.000
29	A	176	GLN	0	0.008	0.017	8.415	0.450	0.450	0.000	0.000	0.000	0.000
30	A	177	SER	0	0.039	-0.003	12.159	-0.037	-0.037	0.000	0.000	0.000	0.000
31	A	178	GLN	0	0.024	0.007	14.452	0.027	0.027	0.000	0.000	0.000	0.000
32	A	179	GLU	-1	-0.869	-0.930	11.547	-0.948	-0.948	0.000	0.000	0.000	0.000
33	A	180	VAL	0	0.010	0.005	9.399	0.013	0.013	0.000	0.000	0.000	0.000
34	A	181	LYS	1	0.854	0.924	12.014	0.584	0.584	0.000	0.000	0.000	0.000
35	A	182	ASN	0	0.032	0.019	15.676	0.143	0.143	0.000	0.000	0.000	0.000
36	A	183	TRP	0	0.085	0.047	11.639	0.036	0.036	0.000	0.000	0.000	0.000
37	A	184	MET	0	-0.029	0.000	14.266	0.090	0.090	0.000	0.000	0.000	0.000
38	A	185	THR	0	-0.041	-0.042	15.407	0.069	0.069	0.000	0.000	0.000	0.000
39	A	186	GLU	-1	-0.925	-0.952	15.715	-0.689	-0.689	0.000	0.000	0.000	0.000
40	A	187	THR	0	0.048	0.012	14.958	0.048	0.048	0.000	0.000	0.000	0.000
41	A	188	LEU	0	-0.062	-0.034	17.470	0.059	0.059	0.000	0.000	0.000	0.000
42	A	189	LEU	0	-0.002	0.004	20.154	0.040	0.040	0.000	0.000	0.000	0.000
43	A	190	VAL	0	0.026	0.007	20.194	0.039	0.039	0.000	0.000	0.000	0.000
44	A	191	GLN	0	-0.063	-0.036	18.598	0.060	0.060	0.000	0.000	0.000	0.000
45	A	192	ASN	0	0.005	-0.007	22.088	0.033	0.033	0.000	0.000	0.000	0.000
46	A	193	ALA	0	0.001	0.030	25.269	0.020	0.020	0.000	0.000	0.000	0.000
47	A	194	ASN	0	-0.018	-0.031	27.252	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	195	PRO	0	0.021	-0.009	28.765	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	196	ASP	-1	-0.814	-0.883	29.095	-0.150	-0.150	0.000	0.000	0.000	0.000
50	A	197	CYS	0	0.028	0.019	28.741	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	198	LYS	1	0.804	0.905	23.966	0.178	0.178	0.000	0.000	0.000	0.000
52	A	199	THR	0	-0.063	-0.035	24.652	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	200	ILE	0	-0.002	-0.005	25.886	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	201	LEU	0	0.008	-0.014	23.148	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	202	LYS	1	0.918	0.963	20.696	0.232	0.232	0.000	0.000	0.000	0.000
56	A	203	ALA	0	-0.039	-0.013	21.733	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	204	LEU	0	-0.010	0.010	22.813	0.006	0.006	0.000	0.000	0.000	0.000
58	A	205	GLY	0	-0.012	0.013	19.234	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	206	PRO	0	-0.060	-0.044	14.204	0.002	0.002	0.000	0.000	0.000	0.000
60	A	207	GLY	0	0.023	0.001	16.217	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	208	ALA	0	0.000	0.026	16.812	0.024	0.024	0.000	0.000	0.000	0.000
62	A	209	THR	0	-0.003	-0.024	20.646	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	210	LEU	0	0.001	-0.015	22.765	0.029	0.029	0.000	0.000	0.000	0.000
64	A	211	GLU	-1	-0.910	-0.959	24.680	-0.269	-0.269	0.000	0.000	0.000	0.000
65	A	212	GLU	-1	-0.803	-0.869	23.388	-0.413	-0.413	0.000	0.000	0.000	0.000
66	A	213	MET	0	-0.035	-0.018	20.098	0.038	0.038	0.000	0.000	0.000	0.000
67	A	214	MET	0	-0.027	-0.019	26.021	0.021	0.021	0.000	0.000	0.000	0.000
68	A	215	THR	0	-0.019	-0.017	29.442	0.025	0.025	0.000	0.000	0.000	0.000
69	A	216	ALA	0	-0.009	-0.002	28.084	0.018	0.018	0.000	0.000	0.000	0.000
70	A	217	CYS	0	-0.064	-0.030	28.276	0.013	0.013	0.000	0.000	0.000	0.000
71	A	218	GLN	0	-0.023	-0.010	31.246	0.024	0.024	0.000	0.000	0.000	0.000
72	A	219	GLY	0	-0.031	-0.017	34.619	0.004	0.004	0.000	0.000	0.000	0.000
73	A	220	VAL	0	-0.048	-0.013	33.387	0.013	0.013	0.000	0.000	0.000	0.000

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