FMO DATABASE

FMODB ID: M36NZ

Calculation Name: 3ONT-A-Xray318

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	118
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-796947.93661
FMO2-HF: Nuclear repulsion	749695.447135
FMO2-HF: Total energy	-47252.489475
FMO2-MP2: Total energy	-47386.014912

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:7:ACE )

Summations of interaction energy for fragment #1(A:7:ACE )

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.
1.13	1.949	-0.004	-0.376	-0.439	0

Interaction energy analysis for fragmet #1(A:7:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.007

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].
3	A	9	PRO	0	0.009	0.021	3.869	1.130	1.949	-0.004	-0.376	-0.439
4	A	10	LYS	1	1.011	0.984	6.822	0.211	0.211	0.000	0.000	0.000
5	A	11	ASN	0	-0.033	-0.024	9.871	0.060	0.060	0.000	0.000	0.000
6	A	12	CYS	0	-0.044	0.021	8.366	0.002	0.002	0.000	0.000	0.000
7	A	13	LEU	0	0.098	0.033	11.180	0.009	0.009	0.000	0.000	0.000
8	A	14	LEU	0	0.069	0.022	9.203	0.044	0.044	0.000	0.000	0.000
9	A	15	THR	0	0.002	0.003	7.846	-0.001	-0.001	0.000	0.000	0.000
10	A	16	VAL	0	-0.025	-0.017	10.252	0.124	0.124	0.000	0.000	0.000
11	A	17	MET	0	-0.023	-0.006	13.625	0.046	0.046	0.000	0.000	0.000
12	A	18	ASP	-1	-0.883	-0.940	11.087	-0.392	-0.392	0.000	0.000	0.000
13	A	19	ARG	1	0.971	0.977	13.806	0.220	0.220	0.000	0.000	0.000
14	A	20	TYR	0	-0.051	-0.023	15.193	0.042	0.042	0.000	0.000	0.000
15	A	21	SER	0	0.015	-0.020	16.683	0.035	0.035	0.000	0.000	0.000
16	A	22	ALA	0	-0.026	-0.007	16.304	0.027	0.027	0.000	0.000	0.000
17	A	23	VAL	0	-0.052	-0.032	18.283	0.024	0.024	0.000	0.000	0.000
18	A	24	VAL	0	0.015	0.014	20.932	0.017	0.017	0.000	0.000	0.000
19	A	25	ARG	1	0.931	0.965	19.858	0.126	0.126	0.000	0.000	0.000
20	A	26	ASN	0	-0.026	-0.012	22.344	0.019	0.019	0.000	0.000	0.000
21	A	27	MET	0	-0.056	-0.022	24.005	0.010	0.010	0.000	0.000	0.000
22	A	28	GLU	-1	-0.931	-0.989	25.883	-0.076	-0.076	0.000	0.000	0.000
23	A	29	GLN	0	-0.070	-0.018	25.281	0.011	0.011	0.000	0.000	0.000
24	A	30	VAL	0	-0.004	-0.002	27.805	0.006	0.006	0.000	0.000	0.000
25	A	31	VAL	0	-0.046	-0.008	30.152	0.005	0.005	0.000	0.000	0.000
26	A	32	MET	0	-0.011	-0.014	32.184	0.001	0.001	0.000	0.000	0.000
27	A	33	ILE	0	-0.030	-0.012	34.709	0.001	0.001	0.000	0.000	0.000
28	A	34	PRO	0	0.040	0.007	34.465	0.000	0.000	0.000	0.000	0.000
29	A	35	SER	0	-0.032	-0.014	36.564	-0.001	-0.001	0.000	0.000	0.000
30	A	36	LEU	0	0.014	0.004	38.928	0.001	0.001	0.000	0.000	0.000
31	A	37	LEU	0	-0.027	-0.009	33.670	0.000	0.000	0.000	0.000	0.000
32	A	38	ARG	1	0.919	0.957	38.344	0.039	0.039	0.000	0.000	0.000
33	A	39	ASP	-1	-0.891	-0.940	41.152	-0.032	-0.032	0.000	0.000	0.000
34	A	40	VAL	0	-0.067	-0.013	38.337	0.001	0.001	0.000	0.000	0.000
35	A	41	GLN	0	0.082	0.005	39.689	-0.006	-0.006	0.000	0.000	0.000
36	A	42	LEU	0	-0.013	0.008	35.118	-0.001	-0.001	0.000	0.000	0.000
37	A	43	SER	0	-0.027	-0.022	37.251	-0.002	-0.002	0.000	0.000	0.000
38	A	44	GLY	0	0.035	0.039	38.700	0.000	0.000	0.000	0.000	0.000
39	A	45	PRO	0	-0.012	-0.003	39.377	0.002	0.002	0.000	0.000	0.000
40	A	46	GLY	0	0.002	0.005	42.615	0.000	0.000	0.000	0.000	0.000
41	A	47	GLY	0	0.036	0.021	45.241	0.002	0.002	0.000	0.000	0.000
42	A	48	SER	0	-0.115	-0.067	45.993	-0.002	-0.002	0.000	0.000	0.000
43	A	49	VAL	0	-0.011	0.000	42.848	-0.001	-0.001	0.000	0.000	0.000
44	A	50	GLN	0	-0.012	0.002	46.211	0.002	0.002	0.000	0.000	0.000
45	A	51	ASP	-1	-0.895	-0.949	46.789	-0.033	-0.033	0.000	0.000	0.000
46	A	52	GLY	0	-0.011	-0.012	46.552	0.000	0.000	0.000	0.000	0.000
47	A	53	ALA	0	-0.078	-0.035	43.446	-0.002	-0.002	0.000	0.000	0.000
48	A	54	PRO	0	-0.011	-0.014	38.425	0.000	0.000	0.000	0.000	0.000
49	A	55	ASP	-1	-0.747	-0.864	39.299	-0.045	-0.045	0.000	0.000	0.000
50	A	56	LEU	0	0.010	-0.009	33.608	-0.004	-0.004	0.000	0.000	0.000
51	A	57	TYR	0	-0.012	0.000	34.733	-0.004	-0.004	0.000	0.000	0.000
52	A	58	THR	0	0.003	-0.011	35.073	-0.002	-0.002	0.000	0.000	0.000
53	A	59	TYR	0	-0.057	-0.052	29.352	-0.004	-0.004	0.000	0.000	0.000
54	A	60	PHE	0	0.034	-0.004	30.259	-0.006	-0.006	0.000	0.000	0.000
55	A	61	THR	0	-0.067	-0.036	30.124	-0.004	-0.004	0.000	0.000	0.000
56	A	62	MET	0	0.012	0.029	28.742	-0.003	-0.003	0.000	0.000	0.000
57	A	63	LEU	0	-0.013	-0.001	25.821	-0.009	-0.009	0.000	0.000	0.000
58	A	64	LYS	1	0.923	0.960	25.690	0.057	0.057	0.000	0.000	0.000
59	A	65	SER	0	-0.062	-0.039	26.387	-0.005	-0.005	0.000	0.000	0.000
60	A	66	ILE	0	0.066	0.035	22.953	-0.008	-0.008	0.000	0.000	0.000
61	A	67	CYS	0	-0.065	-0.029	21.935	-0.019	-0.019	0.000	0.000	0.000
62	A	68	VAL	0	0.016	0.016	21.932	-0.010	-0.010	0.000	0.000	0.000
63	A	69	GLU	-1	-0.868	-0.935	23.320	-0.135	-0.135	0.000	0.000	0.000
64	A	70	VAL	0	-0.066	-0.043	17.380	-0.021	-0.021	0.000	0.000	0.000
65	A	71	ASP	-1	-0.784	-0.871	18.119	-0.192	-0.192	0.000	0.000	0.000
66	A	72	HIS	0	-0.143	-0.074	19.388	0.012	0.012	0.000	0.000	0.000
67	A	73	GLY	0	-0.050	-0.022	17.471	0.002	0.002	0.000	0.000	0.000
68	A	74	LEU	0	-0.050	-0.012	18.407	-0.018	-0.018	0.000	0.000	0.000
69	A	75	LEU	0	-0.004	-0.005	21.327	-0.002	-0.002	0.000	0.000	0.000
70	A	76	PRO	0	-0.038	-0.025	24.017	0.009	0.009	0.000	0.000	0.000
71	A	77	NME	0	0.019	0.026	27.121	0.006	0.006	0.000	0.000	0.000
72	A	104	ACE	0	-0.025	-0.036	42.181	0.000	0.000	0.000	0.000	0.000
73	A	105	ASP	-1	-0.903	-0.957	41.027	-0.045	-0.045	0.000	0.000	0.000
74	A	106	ARG	1	0.890	0.961	38.149	0.055	0.055	0.000	0.000	0.000
75	A	107	ILE	0	0.047	0.025	35.943	-0.004	-0.004	0.000	0.000	0.000
76	A	108	SER	0	-0.022	-0.026	36.136	-0.001	-0.001	0.000	0.000	0.000
77	A	109	GLU	-1	-0.878	-0.946	33.813	-0.071	-0.071	0.000	0.000	0.000
78	A	110	GLU	-1	-0.894	-0.917	29.979	-0.097	-0.097	0.000	0.000	0.000
79	A	111	LEU	0	-0.014	-0.034	31.623	-0.005	-0.005	0.000	0.000	0.000
80	A	112	ASP	-1	-0.878	-0.914	33.388	-0.077	-0.077	0.000	0.000	0.000
81	A	113	LEU	0	-0.045	-0.027	27.245	-0.009	-0.009	0.000	0.000	0.000
82	A	114	GLU	-1	-0.827	-0.897	28.138	-0.107	-0.107	0.000	0.000	0.000
83	A	115	ALA	0	0.019	0.010	28.718	-0.007	-0.007	0.000	0.000	0.000
84	A	116	GLN	0	-0.032	-0.024	28.626	0.002	0.002	0.000	0.000	0.000
85	A	117	PHE	0	-0.016	-0.002	20.916	-0.013	-0.013	0.000	0.000	0.000
86	A	118	HIS	0	0.034	0.009	25.065	-0.008	-0.008	0.000	0.000	0.000
87	A	119	LEU	0	0.000	0.008	26.870	-0.003	-0.003	0.000	0.000	0.000
88	A	120	HIS	0	-0.005	-0.009	23.489	-0.009	-0.009	0.000	0.000	0.000
89	A	121	PHE	0	-0.026	0.000	21.389	-0.014	-0.014	0.000	0.000	0.000
90	A	122	CYS	0	0.053	0.031	22.895	-0.006	-0.006	0.000	0.000	0.000
91	A	123	SER	0	-0.044	-0.041	25.634	0.003	0.003	0.000	0.000	0.000
92	A	124	LEU	0	-0.025	-0.006	18.591	-0.003	-0.003	0.000	0.000	0.000
93	A	125	HIS	0	0.009	0.018	21.645	-0.001	-0.001	0.000	0.000	0.000
94	A	126	HIS	0	0.023	-0.001	22.615	0.002	0.002	0.000	0.000	0.000
95	A	127	ILE	0	0.002	-0.005	22.493	0.008	0.008	0.000	0.000	0.000
96	A	128	LEU	0	0.020	0.002	17.448	0.008	0.008	0.000	0.000	0.000
97	A	129	THR	0	0.024	0.046	21.440	0.008	0.008	0.000	0.000	0.000
98	A	130	HIS	0	-0.010	-0.007	23.854	0.014	0.014	0.000	0.000	0.000
99	A	131	LEU	0	-0.028	-0.040	22.193	0.011	0.011	0.000	0.000	0.000
100	A	132	THR	0	-0.023	-0.010	20.954	0.001	0.001	0.000	0.000	0.000
101	A	133	ARG	1	0.945	0.985	22.723	0.099	0.099	0.000	0.000	0.000
102	A	134	LYS	1	0.864	0.940	26.251	0.095	0.095	0.000	0.000	0.000
103	A	135	ALA	0	0.053	0.023	22.477	0.009	0.009	0.000	0.000	0.000
104	A	136	GLN	0	0.003	-0.006	24.276	0.008	0.008	0.000	0.000	0.000
105	A	137	GLU	-1	-0.863	-0.943	25.989	-0.067	-0.067	0.000	0.000	0.000
106	A	138	VAL	0	-0.039	-0.018	26.301	0.008	0.008	0.000	0.000	0.000
107	A	139	THR	0	-0.032	-0.010	24.826	0.006	0.006	0.000	0.000	0.000
108	A	140	ARG	1	0.975	0.991	27.160	0.050	0.050	0.000	0.000	0.000
109	A	141	LYS	1	0.934	0.981	30.452	0.050	0.050	0.000	0.000	0.000
110	A	142	TYR	0	0.011	0.005	29.152	0.005	0.005	0.000	0.000	0.000
111	A	143	GLN	0	0.007	-0.003	27.926	0.003	0.003	0.000	0.000	0.000
112	A	144	GLU	-1	-0.930	-0.960	31.951	-0.038	-0.038	0.000	0.000	0.000
113	A	145	MET	0	-0.055	-0.042	34.368	0.002	0.002	0.000	0.000	0.000
114	A	146	THR	0	-0.066	-0.024	32.940	0.003	0.003	0.000	0.000	0.000
115	A	147	GLY	0	-0.003	0.001	35.488	0.003	0.003	0.000	0.000	0.000
116	A	148	GLN	0	-0.013	-0.014	30.318	0.001	0.001	0.000	0.000	0.000
117	A	149	VAL	0	-0.079	-0.042	33.535	0.000	0.000	0.000	0.000	0.000
118	A	150	NME	0	0.022	0.027	36.363	-0.002	-0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ACE )