FMO DATABASE

FMODB ID: Z6L3N

Calculation Name: 3ONL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ONL

Chain ID: A

ChEMBL ID:

UniProt ID: P47160

Base Structure: X-ray

Registration Date: 2023-06-22

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	140
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1384190.324946
FMO2-HF: Nuclear repulsion	1326617.422385
FMO2-HF: Total energy	-57572.902561
FMO2-MP2: Total energy	-57742.385285

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:24:SER)

Summations of interaction energy for fragment #1(A:24:SER)

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.
-2.348	-1.02	-0.011	-0.563	-0.754	0.002

Interaction energy analysis for fragmet #1(A:24:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.030

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	26	ASP	-1	-0.827	-0.909	3.859	-3.721	-2.393	-0.011	-0.563	-0.754	0.002
4	A	27	PRO	0	-0.036	-0.023	6.766	0.672	0.672	0.000	0.000	0.000	0.000
5	A	28	ASN	0	-0.097	-0.056	8.643	0.424	0.424	0.000	0.000	0.000	0.000
6	A	29	TYR	0	0.000	0.008	11.449	0.103	0.103	0.000	0.000	0.000	0.000
7	A	30	THR	0	0.001	-0.022	14.322	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	31	GLU	-1	-0.853	-0.922	17.732	-0.234	-0.234	0.000	0.000	0.000	0.000
9	A	32	MET	0	-0.024	0.020	20.889	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	33	GLU	-1	-0.836	-0.932	15.764	-0.326	-0.326	0.000	0.000	0.000	0.000
11	A	34	GLY	0	-0.013	-0.008	19.272	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	35	LYS	1	0.840	0.900	19.957	0.199	0.199	0.000	0.000	0.000	0.000
13	A	36	VAL	0	0.040	0.013	21.579	0.013	0.013	0.000	0.000	0.000	0.000
14	A	37	ARG	1	0.878	0.955	13.959	0.562	0.562	0.000	0.000	0.000	0.000
15	A	38	GLU	-1	-0.864	-0.917	20.669	-0.261	-0.261	0.000	0.000	0.000	0.000
16	A	39	ALA	0	-0.027	-0.023	23.300	0.016	0.016	0.000	0.000	0.000	0.000
17	A	40	THR	0	-0.079	-0.052	22.735	0.013	0.013	0.000	0.000	0.000	0.000
18	A	41	ASN	0	0.065	0.042	22.498	0.011	0.011	0.000	0.000	0.000	0.000
19	A	42	ASN	0	-0.011	-0.035	23.417	0.028	0.028	0.000	0.000	0.000	0.000
20	A	43	GLU	-1	-0.861	-0.915	25.260	-0.195	-0.195	0.000	0.000	0.000	0.000
21	A	44	PRO	0	-0.028	-0.022	27.829	0.009	0.009	0.000	0.000	0.000	0.000
22	A	45	TRP	0	0.011	-0.001	29.991	0.009	0.009	0.000	0.000	0.000	0.000
23	A	46	GLY	0	-0.005	0.018	31.353	0.008	0.008	0.000	0.000	0.000	0.000
24	A	47	ALA	0	0.013	0.000	29.027	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	48	SER	0	0.034	0.014	30.875	0.010	0.010	0.000	0.000	0.000	0.000
26	A	49	SER	0	0.033	0.013	32.679	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	50	THR	0	0.055	0.012	33.493	0.000	0.000	0.000	0.000	0.000	0.000
28	A	51	LEU	0	-0.007	0.020	26.426	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	52	MET	0	-0.010	-0.013	29.639	0.001	0.001	0.000	0.000	0.000	0.000
30	A	53	ASP	-1	-0.882	-0.920	31.323	-0.095	-0.095	0.000	0.000	0.000	0.000
31	A	54	GLN	0	0.079	0.056	29.044	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	55	ILE	0	0.002	-0.008	26.024	0.002	0.002	0.000	0.000	0.000	0.000
33	A	56	SER	0	-0.068	-0.057	28.444	0.010	0.010	0.000	0.000	0.000	0.000
34	A	57	GLN	0	-0.033	-0.018	31.170	0.005	0.005	0.000	0.000	0.000	0.000
35	A	58	GLY	0	0.087	0.048	27.480	0.007	0.007	0.000	0.000	0.000	0.000
36	A	59	THR	0	-0.078	-0.059	28.130	0.010	0.010	0.000	0.000	0.000	0.000
37	A	60	TYR	0	-0.067	-0.031	29.790	0.014	0.014	0.000	0.000	0.000	0.000
38	A	61	ASN	0	-0.048	-0.034	26.710	0.010	0.010	0.000	0.000	0.000	0.000
39	A	62	PHE	0	-0.041	-0.016	23.377	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	63	ARG	1	0.999	1.000	21.400	0.015	0.015	0.000	0.000	0.000	0.000
41	A	64	GLU	-1	-0.731	-0.848	22.419	-0.134	-0.134	0.000	0.000	0.000	0.000
42	A	65	ARG	1	0.828	0.914	23.888	0.032	0.032	0.000	0.000	0.000	0.000
43	A	66	GLU	-1	-0.904	-0.954	20.637	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	67	GLU	-1	-0.795	-0.877	18.526	-0.165	-0.165	0.000	0.000	0.000	0.000
45	A	68	ILE	0	-0.018	-0.017	20.494	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	69	LEU	0	-0.022	-0.011	23.208	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	70	SER	0	-0.010	-0.007	18.161	0.006	0.006	0.000	0.000	0.000	0.000
48	A	71	MET	0	-0.028	-0.020	17.236	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	72	ILE	0	-0.003	-0.005	19.885	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	73	PHE	0	0.011	-0.009	22.679	0.000	0.000	0.000	0.000	0.000	0.000
51	A	74	ARG	1	0.886	0.940	15.295	0.187	0.187	0.000	0.000	0.000	0.000
52	A	75	ARG	1	0.801	0.881	16.947	0.286	0.286	0.000	0.000	0.000	0.000
53	A	76	PHE	0	-0.014	-0.014	21.748	0.002	0.002	0.000	0.000	0.000	0.000
54	A	77	THR	0	-0.030	-0.017	19.484	0.019	0.019	0.000	0.000	0.000	0.000
55	A	78	GLU	-1	-0.805	-0.859	15.301	-0.318	-0.318	0.000	0.000	0.000	0.000
56	A	79	LYS	1	0.787	0.879	18.196	0.242	0.242	0.000	0.000	0.000	0.000
57	A	80	ALA	0	0.033	0.012	21.830	0.023	0.023	0.000	0.000	0.000	0.000
58	A	81	GLY	0	0.029	0.013	24.950	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	82	SER	0	0.035	0.001	25.399	0.005	0.005	0.000	0.000	0.000	0.000
60	A	83	GLU	-1	-0.817	-0.885	20.623	-0.237	-0.237	0.000	0.000	0.000	0.000
61	A	84	TRP	0	0.007	0.001	25.185	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	85	ARG	1	0.866	0.945	28.033	0.131	0.131	0.000	0.000	0.000	0.000
63	A	86	GLN	0	0.010	-0.006	20.549	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	87	ILE	0	0.001	0.010	25.181	0.002	0.002	0.000	0.000	0.000	0.000
65	A	88	TYR	0	-0.001	-0.007	26.942	0.009	0.009	0.000	0.000	0.000	0.000
66	A	89	LYS	1	0.803	0.920	26.905	0.194	0.194	0.000	0.000	0.000	0.000
67	A	90	ALA	0	0.024	0.014	25.233	0.003	0.003	0.000	0.000	0.000	0.000
68	A	91	LEU	0	-0.028	-0.009	27.239	0.010	0.010	0.000	0.000	0.000	0.000
69	A	92	GLN	0	-0.064	-0.039	30.600	0.003	0.003	0.000	0.000	0.000	0.000
70	A	93	LEU	0	0.022	0.024	26.316	0.007	0.007	0.000	0.000	0.000	0.000
71	A	94	LEU	0	0.031	0.009	28.617	0.006	0.006	0.000	0.000	0.000	0.000
72	A	95	ASP	-1	-0.788	-0.876	30.691	-0.064	-0.064	0.000	0.000	0.000	0.000
73	A	96	TYR	0	0.026	0.006	32.954	0.006	0.006	0.000	0.000	0.000	0.000
74	A	97	LEU	0	0.006	0.006	28.218	0.005	0.005	0.000	0.000	0.000	0.000
75	A	98	ILE	0	-0.022	-0.001	32.804	0.006	0.006	0.000	0.000	0.000	0.000
76	A	99	LYS	1	0.805	0.883	35.406	0.070	0.070	0.000	0.000	0.000	0.000
77	A	100	HIS	0	-0.020	-0.017	35.381	0.005	0.005	0.000	0.000	0.000	0.000
78	A	101	GLY	0	0.043	0.035	33.412	0.000	0.000	0.000	0.000	0.000	0.000
79	A	102	SER	0	-0.024	-0.015	32.247	0.008	0.008	0.000	0.000	0.000	0.000
80	A	103	GLU	-1	-0.793	-0.903	34.700	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	104	ARG	1	0.788	0.883	31.361	0.023	0.023	0.000	0.000	0.000	0.000
82	A	105	PHE	0	0.071	0.032	27.452	0.002	0.002	0.000	0.000	0.000	0.000
83	A	106	ILE	0	0.003	0.019	31.394	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	107	ASP	-1	-0.834	-0.907	34.009	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	108	ASP	-1	-0.843	-0.912	28.504	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	109	THR	0	-0.012	-0.016	29.479	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	110	ARG	1	0.744	0.833	30.758	0.029	0.029	0.000	0.000	0.000	0.000
88	A	111	ASN	0	-0.049	-0.025	30.610	0.004	0.004	0.000	0.000	0.000	0.000
89	A	112	SER	0	0.008	0.017	27.533	0.005	0.005	0.000	0.000	0.000	0.000
90	A	113	ILE	0	0.007	-0.002	29.398	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	114	ASN	0	-0.004	-0.004	28.116	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	115	LEU	0	0.001	-0.003	24.338	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	116	ILE	0	-0.002	0.009	27.851	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	117	ARG	1	0.881	0.923	30.317	0.030	0.030	0.000	0.000	0.000	0.000
95	A	118	ILE	0	0.011	0.025	27.555	0.000	0.000	0.000	0.000	0.000	0.000
96	A	119	LEU	0	0.011	0.001	27.337	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	120	GLU	-1	-0.797	-0.898	31.269	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	121	THR	0	-0.055	-0.023	33.250	0.001	0.001	0.000	0.000	0.000	0.000
99	A	122	PHE	0	0.001	0.024	27.534	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	123	HIS	0	-0.011	-0.030	32.249	0.003	0.003	0.000	0.000	0.000	0.000
101	A	124	TYR	0	0.022	0.009	30.544	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	125	ILE	0	0.026	0.026	32.843	0.002	0.002	0.000	0.000	0.000	0.000
103	A	126	ASP	-1	-0.730	-0.837	33.407	-0.091	-0.091	0.000	0.000	0.000	0.000
104	A	127	SER	0	0.021	-0.004	33.357	0.003	0.003	0.000	0.000	0.000	0.000
105	A	128	GLN	0	-0.058	-0.027	35.244	0.001	0.001	0.000	0.000	0.000	0.000
106	A	129	GLY	0	0.026	0.015	37.926	0.004	0.004	0.000	0.000	0.000	0.000
107	A	130	ARG	1	0.821	0.903	36.904	0.088	0.088	0.000	0.000	0.000	0.000
108	A	131	ASP	-1	-0.773	-0.884	36.944	-0.072	-0.072	0.000	0.000	0.000	0.000
109	A	132	GLN	0	-0.036	-0.033	33.556	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	133	GLY	0	0.003	-0.001	33.167	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	134	ILE	0	0.016	0.006	34.127	0.001	0.001	0.000	0.000	0.000	0.000
112	A	135	ASN	0	-0.027	0.006	34.508	0.005	0.005	0.000	0.000	0.000	0.000
113	A	136	VAL	0	0.002	-0.001	30.618	0.000	0.000	0.000	0.000	0.000	0.000
114	A	137	ARG	1	0.821	0.905	33.514	0.064	0.064	0.000	0.000	0.000	0.000
115	A	138	THR	0	-0.019	-0.030	36.055	0.003	0.003	0.000	0.000	0.000	0.000
116	A	139	ARG	1	0.858	0.926	34.020	0.086	0.086	0.000	0.000	0.000	0.000
117	A	140	VAL	0	0.019	0.005	32.200	0.002	0.002	0.000	0.000	0.000	0.000
118	A	141	LYS	1	0.763	0.878	34.964	0.044	0.044	0.000	0.000	0.000	0.000
119	A	142	ALA	0	-0.013	-0.013	38.657	0.003	0.003	0.000	0.000	0.000	0.000
120	A	143	LEU	0	0.003	0.007	32.135	0.003	0.003	0.000	0.000	0.000	0.000
121	A	144	ILE	0	-0.007	-0.005	34.298	0.003	0.003	0.000	0.000	0.000	0.000
122	A	145	GLU	-1	-0.768	-0.887	37.229	-0.035	-0.035	0.000	0.000	0.000	0.000
123	A	146	LEU	0	-0.063	-0.003	38.477	0.003	0.003	0.000	0.000	0.000	0.000
124	A	147	LEU	0	0.044	0.010	33.685	0.003	0.003	0.000	0.000	0.000	0.000
125	A	148	SER	0	0.001	0.007	38.108	0.003	0.003	0.000	0.000	0.000	0.000
126	A	149	ASP	-1	-0.826	-0.910	40.935	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	150	ASP	-1	-0.771	-0.862	42.204	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	151	ASN	0	-0.093	-0.045	43.836	0.000	0.000	0.000	0.000	0.000	0.000
129	A	152	LYS	1	0.885	0.939	42.909	0.038	0.038	0.000	0.000	0.000	0.000
130	A	153	ILE	0	0.010	0.008	39.209	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	154	ARG	1	0.928	0.964	42.175	0.023	0.023	0.000	0.000	0.000	0.000
132	A	155	ALA	0	-0.001	0.001	44.726	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	156	GLU	-1	-0.834	-0.912	41.781	-0.053	-0.053	0.000	0.000	0.000	0.000
134	A	157	ARG	1	0.796	0.883	37.792	0.045	0.045	0.000	0.000	0.000	0.000
135	A	158	LYS	1	0.742	0.864	42.370	0.035	0.035	0.000	0.000	0.000	0.000
136	A	159	LYS	1	0.864	0.907	44.539	0.049	0.049	0.000	0.000	0.000	0.000
137	A	160	ALA	0	-0.013	0.002	40.696	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	161	ARG	1	0.911	0.964	40.116	0.044	0.044	0.000	0.000	0.000	0.000
139	A	162	GLU	-1	-0.830	-0.881	44.161	-0.039	-0.039	0.000	0.000	0.000	0.000
140	A	163	THR	0	-0.069	-0.032	44.212	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:SER)