FMO DATABASE

FMODB ID: YN8M2

Calculation Name: 1O6A-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1O6A

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-07-10

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	165
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-502060.183786
FMO2-HF: Nuclear repulsion	468175.923801
FMO2-HF: Total energy	-33884.259985
FMO2-MP2: Total energy	-33983.521608

3D Structure Molmil

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:68:SER)

Summations of interaction energy for fragment #1(A:68: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.
-17.095	-13.381	0.503	-1.35	-2.865	0.005

Interaction energy analysis for fragmet #1(A:68:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.049

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].
4	A	69	ASP	-1	-0.875	-0.801	3.522	-9.431	-9.133	0.009	0.235	-0.541	-0.004
5	A	70	LYS	0	0.090	-0.075	2.970	-0.373	0.953	0.055	-0.591	-0.789	0.003
6	A	70	LYS	1	0.845	1.043	3.522	-4.564	-3.998	0.035	-0.326	-0.276	0.002
7	A	71	LEU	0	0.064	-0.085	3.068	-2.858	-2.031	0.148	-0.245	-0.729	0.003
8	A	71	LEU	0	-0.078	0.081	2.909	0.461	0.957	0.256	-0.319	-0.434	0.001
9	A	72	GLU	0	0.150	-0.085	4.338	-0.638	-0.437	0.000	-0.104	-0.096	0.000
10	A	72	GLU	-1	-0.993	-0.856	5.449	-0.228	-0.228	0.000	0.000	0.000	0.000
11	A	73	LEU	0	0.010	-0.114	6.315	-0.145	-0.145	0.000	0.000	0.000	0.000
12	A	73	LEU	0	-0.099	0.076	8.005	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	74	LEU	0	0.064	-0.103	8.116	-0.340	-0.340	0.000	0.000	0.000	0.000
14	A	74	LEU	0	-0.119	0.062	7.077	0.089	0.089	0.000	0.000	0.000	0.000
15	A	75	LEU	0	0.019	-0.125	9.139	0.013	0.013	0.000	0.000	0.000	0.000
16	A	75	LEU	0	-0.085	0.104	7.066	0.028	0.028	0.000	0.000	0.000	0.000
17	A	76	ASP	0	0.076	-0.083	10.218	-0.053	-0.053	0.000	0.000	0.000	0.000
18	A	76	ASP	-1	-0.983	-0.846	13.684	0.450	0.450	0.000	0.000	0.000	0.000
19	A	77	ILE	0	0.048	-0.119	13.229	-0.154	-0.154	0.000	0.000	0.000	0.000
20	A	77	ILE	0	-0.104	0.101	12.256	0.014	0.014	0.000	0.000	0.000	0.000
21	A	78	PRO	0	-0.030	-0.120	15.084	0.033	0.033	0.000	0.000	0.000	0.000
22	A	79	LEU	0	0.035	-0.016	17.338	0.020	0.020	0.000	0.000	0.000	0.000
23	A	79	LEU	0	-0.049	0.109	13.936	0.004	0.004	0.000	0.000	0.000	0.000
24	A	80	LYS	0	0.142	-0.093	18.448	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	80	LYS	1	0.767	1.047	22.506	-0.367	-0.367	0.000	0.000	0.000	0.000
26	A	81	VAL	0	0.086	-0.107	21.968	0.022	0.022	0.000	0.000	0.000	0.000
27	A	81	VAL	0	-0.035	0.123	20.266	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	82	THR	0	-0.068	-0.104	22.595	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	82	THR	0	-0.016	0.066	25.720	0.009	0.009	0.000	0.000	0.000	0.000
30	A	83	VAL	0	0.105	-0.086	25.261	0.028	0.028	0.000	0.000	0.000	0.000
31	A	83	VAL	0	-0.044	0.114	26.088	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	84	GLU	0	0.029	-0.129	27.899	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	84	GLU	-1	-0.877	-0.750	28.217	0.309	0.309	0.000	0.000	0.000	0.000
34	A	85	LEU	0	0.134	-0.099	30.680	0.003	0.003	0.000	0.000	0.000	0.000
35	A	85	LEU	0	-0.081	0.112	35.044	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	86	GLY	0	0.029	-0.095	33.412	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	87	ARG	0	0.022	-0.012	33.908	0.001	0.001	0.000	0.000	0.000	0.000
38	A	87	ARG	1	0.741	0.965	27.325	-0.299	-0.299	0.000	0.000	0.000	0.000
39	A	88	THR	0	0.088	-0.062	35.051	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	88	THR	0	-0.046	0.068	38.908	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	89	ARG	0	0.012	-0.120	37.551	0.010	0.010	0.000	0.000	0.000	0.000
42	A	89	ARG	1	0.887	1.061	37.087	-0.164	-0.164	0.000	0.000	0.000	0.000
43	A	90	MET	0	0.064	-0.085	40.047	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	90	MET	0	-0.033	0.120	42.176	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	91	THR	0	0.036	-0.066	42.896	0.006	0.006	0.000	0.000	0.000	0.000
46	A	91	THR	0	-0.013	0.051	46.242	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	92	LEU	0	0.164	-0.057	45.361	0.000	0.000	0.000	0.000	0.000	0.000
48	A	92	LEU	0	-0.063	0.111	44.605	0.000	0.000	0.000	0.000	0.000	0.000
49	A	93	LYS	0	0.102	-0.074	46.084	0.000	0.000	0.000	0.000	0.000	0.000
50	A	93	LYS	1	0.698	0.957	50.059	-0.093	-0.093	0.000	0.000	0.000	0.000
51	A	94	ARG	0	0.122	-0.075	47.860	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	94	ARG	1	0.816	1.056	46.878	-0.111	-0.111	0.000	0.000	0.000	0.000
53	A	95	VAL	0	0.090	-0.109	45.198	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	95	VAL	0	-0.093	0.084	43.283	0.001	0.001	0.000	0.000	0.000	0.000
55	A	96	LEU	0	0.055	-0.080	46.293	0.001	0.001	0.000	0.000	0.000	0.000
56	A	96	LEU	0	-0.080	0.078	48.191	0.000	0.000	0.000	0.000	0.000	0.000
57	A	97	GLU	0	0.073	-0.085	49.440	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	97	GLU	-1	-0.904	-0.792	51.121	0.094	0.094	0.000	0.000	0.000	0.000
59	A	98	MET	0	0.054	-0.111	47.709	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	98	MET	0	-0.096	0.094	43.388	0.002	0.002	0.000	0.000	0.000	0.000
61	A	99	ILE	0	0.026	-0.095	49.233	0.001	0.001	0.000	0.000	0.000	0.000
62	A	99	ILE	0	-0.040	0.101	52.619	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	100	HIS	0	0.095	-0.105	50.173	0.004	0.004	0.000	0.000	0.000	0.000
64	A	100	HIS	0	-0.071	0.107	50.567	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	101	GLY	0	0.038	-0.088	49.900	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	102	SER	0	0.018	-0.018	49.046	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	102	SER	0	-0.061	0.075	48.233	0.000	0.000	0.000	0.000	0.000	0.000
68	A	103	ILE	0	0.102	-0.071	46.962	0.006	0.006	0.000	0.000	0.000	0.000
69	A	103	ILE	0	-0.050	0.119	46.608	0.000	0.000	0.000	0.000	0.000	0.000
70	A	104	ILE	0	-0.041	-0.146	43.422	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	104	ILE	0	-0.060	0.090	41.687	0.001	0.001	0.000	0.000	0.000	0.000
72	A	105	GLU	0	0.121	-0.099	42.912	0.002	0.002	0.000	0.000	0.000	0.000
73	A	105	GLU	-1	-1.005	-0.836	42.962	0.117	0.117	0.000	0.000	0.000	0.000
74	A	106	LEU	0	-0.024	-0.134	38.556	0.001	0.001	0.000	0.000	0.000	0.000
75	A	106	LEU	0	-0.059	0.080	37.042	0.001	0.001	0.000	0.000	0.000	0.000
76	A	107	ASP	0	0.111	-0.062	36.195	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	107	ASP	-1	-0.927	-0.833	34.255	0.208	0.208	0.000	0.000	0.000	0.000
78	A	108	LYS	0	0.120	-0.081	35.424	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	108	LYS	1	0.659	0.982	31.051	-0.223	-0.223	0.000	0.000	0.000	0.000
80	A	109	LEU	0	0.044	-0.118	36.161	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	109	LEU	0	-0.065	0.112	37.558	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	110	THR	0	0.011	-0.118	37.428	0.009	0.009	0.000	0.000	0.000	0.000
83	A	110	THR	0	-0.056	0.081	41.396	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	111	GLY	0	0.010	-0.102	37.708	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	112	GLU	0	0.017	-0.038	33.810	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	112	GLU	-1	-0.858	-0.778	32.669	0.197	0.197	0.000	0.000	0.000	0.000
87	A	113	PRO	0	-0.066	-0.092	29.401	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	114	VAL	0	0.108	-0.004	30.747	0.001	0.001	0.000	0.000	0.000	0.000
89	A	114	VAL	0	-0.087	0.105	29.375	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	115	ASP	0	0.104	-0.064	27.314	0.008	0.008	0.000	0.000	0.000	0.000
91	A	115	ASP	-1	-0.887	-0.821	27.053	0.262	0.262	0.000	0.000	0.000	0.000
92	A	116	ILE	0	0.082	-0.098	24.080	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	116	ILE	0	-0.119	0.078	22.369	0.002	0.002	0.000	0.000	0.000	0.000
94	A	117	LEU	0	0.096	-0.110	22.093	0.034	0.034	0.000	0.000	0.000	0.000
95	A	117	LEU	0	-0.098	0.104	23.205	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	118	VAL	0	0.100	-0.098	18.903	-0.044	-0.044	0.000	0.000	0.000	0.000
97	A	118	VAL	0	-0.079	0.110	17.222	0.012	0.012	0.000	0.000	0.000	0.000
98	A	119	ASN	0	0.027	-0.088	19.439	0.031	0.031	0.000	0.000	0.000	0.000
99	A	119	ASN	0	-0.052	0.092	17.295	-0.048	-0.048	0.000	0.000	0.000	0.000
100	A	120	GLY	0	0.038	-0.108	20.731	0.003	0.003	0.000	0.000	0.000	0.000
101	A	121	LYS	0	0.039	-0.025	18.957	-0.066	-0.066	0.000	0.000	0.000	0.000
102	A	121	LYS	1	0.793	1.036	17.473	-0.661	-0.661	0.000	0.000	0.000	0.000
103	A	122	LEU	0	0.138	-0.094	20.488	0.026	0.026	0.000	0.000	0.000	0.000
104	A	122	LEU	0	-0.097	0.119	22.941	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	123	ILE	0	-0.008	-0.099	18.363	0.007	0.007	0.000	0.000	0.000	0.000
106	A	123	ILE	0	-0.075	0.076	16.749	0.022	0.022	0.000	0.000	0.000	0.000
107	A	124	ALA	0	0.174	-0.077	19.584	0.012	0.012	0.000	0.000	0.000	0.000
108	A	124	ALA	0	-0.094	0.079	20.424	0.003	0.003	0.000	0.000	0.000	0.000
109	A	125	ARG	0	0.021	-0.124	22.057	0.007	0.007	0.000	0.000	0.000	0.000
110	A	125	ARG	1	0.713	0.970	25.601	-0.249	-0.249	0.000	0.000	0.000	0.000
111	A	126	GLY	0	0.031	-0.095	25.533	0.005	0.005	0.000	0.000	0.000	0.000
112	A	127	GLU	0	0.097	0.013	27.888	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	127	GLU	-1	-0.905	-0.798	30.316	0.158	0.158	0.000	0.000	0.000	0.000
114	A	128	VAL	0	0.105	-0.111	30.612	0.012	0.012	0.000	0.000	0.000	0.000
115	A	128	VAL	0	-0.073	0.102	32.499	0.000	0.000	0.000	0.000	0.000	0.000
116	A	129	VAL	0	-0.006	-0.098	32.266	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	129	VAL	0	-0.103	0.074	30.534	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	130	VAL	0	0.117	-0.105	33.415	0.011	0.011	0.000	0.000	0.000	0.000
119	A	130	VAL	0	-0.061	0.115	36.357	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	131	ILE	0	0.016	-0.118	31.540	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	131	ILE	0	-0.105	0.078	29.779	0.002	0.002	0.000	0.000	0.000	0.000
122	A	132	ASP	0	0.157	-0.035	33.056	0.006	0.006	0.000	0.000	0.000	0.000
123	A	132	ASP	-1	-0.986	-0.874	34.531	0.121	0.121	0.000	0.000	0.000	0.000
124	A	133	GLU	0	0.022	-0.136	35.759	0.000	0.000	0.000	0.000	0.000	0.000
125	A	133	GLU	-1	-0.986	-0.850	37.167	0.115	0.115	0.000	0.000	0.000	0.000
126	A	134	ASN	0	0.030	-0.125	33.373	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	134	ASN	0	-0.114	0.075	32.701	0.010	0.010	0.000	0.000	0.000	0.000
128	A	135	PHE	0	0.065	-0.086	33.520	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	135	PHE	0	-0.080	0.088	33.291	0.000	0.000	0.000	0.000	0.000	0.000
130	A	136	GLY	0	0.008	-0.104	29.507	0.011	0.011	0.000	0.000	0.000	0.000
131	A	137	VAL	0	0.034	-0.007	28.023	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	137	VAL	0	-0.054	0.111	25.877	0.004	0.004	0.000	0.000	0.000	0.000
133	A	138	ARG	0	0.086	-0.101	26.731	0.019	0.019	0.000	0.000	0.000	0.000
134	A	138	ARG	1	0.758	1.018	27.562	-0.165	-0.165	0.000	0.000	0.000	0.000
135	A	139	ILE	0	0.106	-0.101	23.433	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	139	ILE	0	-0.097	0.094	20.799	0.006	0.006	0.000	0.000	0.000	0.000
137	A	140	THR	0	-0.048	-0.119	24.966	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	140	THR	0	0.005	0.084	28.080	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	GLU	0	0.054	-0.131	24.319	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.867	-0.750	24.725	0.253	0.253	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.092	-0.079	19.996	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.118	0.079	17.539	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.059	-0.080	17.651	-0.050	-0.050	0.000	0.000	0.000	0.000
144	A	143	VAL	0	-0.056	0.130	15.872	0.009	0.009	0.000	0.000	0.000	0.000
145	A	144	SER	0	0.063	-0.092	14.562	0.021	0.021	0.000	0.000	0.000	0.000
146	A	144	SER	0	-0.045	0.035	13.890	0.035	0.035	0.000	0.000	0.000	0.000
147	A	145	PRO	0	-0.020	-0.133	10.276	0.058	0.058	0.000	0.000	0.000	0.000
148	A	146	LYS	0	0.143	0.055	9.090	0.349	0.349	0.000	0.000	0.000	0.000
149	A	146	LYS	1	0.734	0.970	9.059	-0.797	-0.797	0.000	0.000	0.000	0.000
150	A	147	GLU	0	0.087	-0.106	10.138	0.261	0.261	0.000	0.000	0.000	0.000
151	A	147	GLU	-1	-0.849	-0.752	14.088	0.508	0.508	0.000	0.000	0.000	0.000
152	A	148	ARG	0	0.063	-0.077	13.183	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	148	ARG	1	0.793	0.995	12.563	-0.713	-0.713	0.000	0.000	0.000	0.000
154	A	149	LEU	0	0.082	-0.087	8.777	-0.224	-0.224	0.000	0.000	0.000	0.000
155	A	149	LEU	0	-0.073	0.107	6.369	0.133	0.133	0.000	0.000	0.000	0.000
156	A	150	GLU	0	0.102	-0.082	10.245	0.190	0.190	0.000	0.000	0.000	0.000
157	A	150	GLU	-1	-0.881	-0.789	10.059	0.865	0.865	0.000	0.000	0.000	0.000
158	A	151	LEU	0	0.084	-0.096	11.612	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	151	LEU	0	-0.086	0.099	15.327	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	152	LEU	0	0.017	-0.111	13.478	-0.164	-0.164	0.000	0.000	0.000	0.000
161	A	152	LEU	0	-0.084	0.091	12.633	0.004	0.004	0.000	0.000	0.000	0.000
162	A	153	ASN	0	0.040	-0.072	11.124	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	153	ASN	0	-0.177	0.001	9.356	0.254	0.254	0.000	0.000	0.000	0.000
164	A	154	GLU	0	-0.097	-0.144	12.552	-0.073	-0.073	0.000	0.000	0.000	0.000
165	A	154	GLU	-1	-0.803	-0.873	15.833	0.623	0.623	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:68:SER)