FMO DATABASE

FMODB ID: LZJL9

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	OptH
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	-400178.495345
FMO2-HF: Nuclear repulsion	370293.441116
FMO2-HF: Total energy	-29885.05423
FMO2-MP2: Total energy	-29969.292038

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.
-18.343	-13.963	12.153	-6.823	-9.711	-0.01

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 : -0.017 / q_NPA : -0.019

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	150	ILE	0	0.004	-0.020	2.146	-7.956	-4.645	2.569	-3.125	-2.755	-0.028
4	A	151	LEU	0	-0.068	-0.026	4.646	1.510	1.632	-0.001	-0.005	-0.117	0.000
5	A	152	ASP	-1	-0.898	-0.942	2.230	-0.890	-0.110	2.028	-1.085	-1.723	0.004
6	A	153	ILE	0	-0.095	-0.043	2.217	2.447	1.380	4.928	-1.115	-2.746	0.015
7	A	154	ARG	1	0.966	0.992	4.775	-2.297	-2.258	-0.001	-0.012	-0.026	0.000
8	A	155	GLN	0	0.022	0.012	8.177	0.384	0.384	0.000	0.000	0.000	0.000
9	A	156	GLY	0	-0.018	-0.005	10.610	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	157	PRO	0	0.027	-0.008	12.491	-0.102	-0.102	0.000	0.000	0.000	0.000
11	A	158	LYS	1	0.952	0.981	15.026	-0.915	-0.915	0.000	0.000	0.000	0.000
12	A	159	GLU	-1	-0.807	-0.894	9.545	1.564	1.564	0.000	0.000	0.000	0.000
13	A	160	PRO	0	0.048	0.031	14.100	-0.061	-0.061	0.000	0.000	0.000	0.000
14	A	161	PHE	0	0.073	0.021	13.771	0.059	0.059	0.000	0.000	0.000	0.000
15	A	162	ARG	1	0.937	0.957	13.880	-0.195	-0.195	0.000	0.000	0.000	0.000
16	A	163	ASP	-1	-0.832	-0.910	11.613	0.544	0.544	0.000	0.000	0.000	0.000
17	A	164	TYR	0	-0.054	-0.013	8.701	0.042	0.042	0.000	0.000	0.000	0.000
18	A	165	VAL	0	-0.001	0.002	8.896	0.022	0.022	0.000	0.000	0.000	0.000
19	A	166	ASP	-1	-0.871	-0.934	10.387	0.082	0.082	0.000	0.000	0.000	0.000
20	A	167	ARG	1	0.680	0.818	4.307	-3.325	-3.226	-0.001	-0.005	-0.093	0.000
21	A	168	PHE	0	0.016	0.009	5.786	-0.328	-0.328	0.000	0.000	0.000	0.000
22	A	169	TYR	0	0.038	0.007	6.907	-0.668	-0.668	0.000	0.000	0.000	0.000
23	A	170	LYS	1	0.881	0.943	6.501	-0.765	-0.765	0.000	0.000	0.000	0.000
24	A	171	THR	0	0.014	0.016	2.045	-1.624	-0.579	2.632	-1.457	-2.220	-0.001
25	A	172	LEU	0	0.014	0.003	4.461	-0.572	-0.521	-0.001	-0.019	-0.031	0.000
26	A	173	ARG	1	0.866	0.925	7.713	0.595	0.595	0.000	0.000	0.000	0.000
27	A	174	ALA	0	-0.035	0.001	5.865	0.228	0.228	0.000	0.000	0.000	0.000
28	A	175	GLU	-1	-0.828	-0.917	6.227	-6.342	-6.342	0.000	0.000	0.000	0.000
29	A	176	GLN	0	0.021	0.031	8.502	0.651	0.651	0.000	0.000	0.000	0.000
30	A	177	SER	0	0.017	-0.023	12.097	-0.058	-0.058	0.000	0.000	0.000	0.000
31	A	178	GLN	0	-0.015	-0.030	14.479	0.024	0.024	0.000	0.000	0.000	0.000
32	A	179	GLU	-1	-0.879	-0.917	11.535	-1.243	-1.243	0.000	0.000	0.000	0.000
33	A	180	VAL	0	0.016	0.001	9.495	0.110	0.110	0.000	0.000	0.000	0.000
34	A	181	LYS	1	0.942	0.984	12.044	0.776	0.776	0.000	0.000	0.000	0.000
35	A	182	ASN	0	0.019	0.010	15.784	0.182	0.182	0.000	0.000	0.000	0.000
36	A	183	TRP	0	0.113	0.060	12.005	0.044	0.044	0.000	0.000	0.000	0.000
37	A	184	MET	0	-0.024	-0.001	14.152	0.159	0.159	0.000	0.000	0.000	0.000
38	A	185	THR	0	-0.091	-0.059	15.344	0.111	0.111	0.000	0.000	0.000	0.000
39	A	186	GLU	-1	-0.914	-0.944	16.377	-0.516	-0.516	0.000	0.000	0.000	0.000
40	A	187	THR	0	0.044	-0.002	15.046	0.079	0.079	0.000	0.000	0.000	0.000
41	A	188	LEU	0	-0.061	-0.039	17.460	0.073	0.073	0.000	0.000	0.000	0.000
42	A	189	LEU	0	-0.024	-0.010	20.230	0.046	0.046	0.000	0.000	0.000	0.000
43	A	190	VAL	0	0.034	0.021	20.211	0.044	0.044	0.000	0.000	0.000	0.000
44	A	191	GLN	0	-0.114	-0.071	18.617	0.059	0.059	0.000	0.000	0.000	0.000
45	A	192	ASN	0	0.003	-0.015	22.100	0.042	0.042	0.000	0.000	0.000	0.000
46	A	193	ALA	0	-0.005	0.032	25.249	0.013	0.013	0.000	0.000	0.000	0.000
47	A	194	ASN	0	0.014	-0.002	27.273	0.011	0.011	0.000	0.000	0.000	0.000
48	A	195	PRO	0	0.015	-0.013	28.901	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	196	ASP	-1	-0.862	-0.925	29.440	-0.078	-0.078	0.000	0.000	0.000	0.000
50	A	197	CYS	0	0.010	-0.003	28.674	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	198	LYS	1	0.883	0.959	23.164	0.114	0.114	0.000	0.000	0.000	0.000
52	A	199	THR	0	-0.040	-0.015	24.717	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	200	ILE	0	0.007	-0.002	25.915	0.001	0.001	0.000	0.000	0.000	0.000
54	A	201	LEU	0	0.006	-0.005	23.291	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	202	LYS	1	0.931	0.970	20.508	0.089	0.089	0.000	0.000	0.000	0.000
56	A	203	ALA	0	-0.071	-0.023	21.470	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	204	LEU	0	0.004	0.005	22.629	0.011	0.011	0.000	0.000	0.000	0.000
58	A	205	GLY	0	-0.037	0.000	19.299	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	206	PRO	0	-0.046	-0.038	14.570	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	207	GLY	0	0.015	0.001	16.442	0.005	0.005	0.000	0.000	0.000	0.000
61	A	208	ALA	0	-0.002	0.031	17.062	0.002	0.002	0.000	0.000	0.000	0.000
62	A	209	THR	0	0.020	0.014	20.362	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	210	LEU	0	0.012	-0.010	22.601	0.030	0.030	0.000	0.000	0.000	0.000
64	A	211	GLU	-1	-0.929	-0.979	24.693	-0.244	-0.244	0.000	0.000	0.000	0.000
65	A	212	GLU	-1	-0.790	-0.913	23.270	-0.326	-0.326	0.000	0.000	0.000	0.000
66	A	213	MET	0	-0.058	-0.014	20.240	0.034	0.034	0.000	0.000	0.000	0.000
67	A	214	MET	0	-0.040	-0.026	26.013	0.020	0.020	0.000	0.000	0.000	0.000
68	A	215	THR	0	-0.020	0.001	29.447	0.024	0.024	0.000	0.000	0.000	0.000
69	A	216	ALA	0	-0.011	-0.013	28.055	0.019	0.019	0.000	0.000	0.000	0.000
70	A	217	CYS	0	-0.054	-0.020	28.353	0.016	0.016	0.000	0.000	0.000	0.000
71	A	218	GLN	0	-0.033	-0.012	31.381	0.017	0.017	0.000	0.000	0.000	0.000
72	A	219	GLY	0	-0.015	-0.011	34.877	0.007	0.007	0.000	0.000	0.000	0.000
73	A	220	VAL	0	-0.041	-0.006	33.287	0.009	0.009	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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