FMO DATABASE

FMODB ID: 8N3NY

Calculation Name: 2IBO-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IBO

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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	OptHSide
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	174
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-596285.127049
FMO2-HF: Nuclear repulsion	561324.935962
FMO2-HF: Total energy	-34960.191086
FMO2-MP2: Total energy	-35061.605739

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:1:MET)

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

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.
-6.956	-4.218	3.86	-3.418	-3.181	-0.022

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.208 / q_NPA : 0.084

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	2	LYS	1	0.736	1.003	4.173	1.245	1.440	-0.001	-0.064	-0.129	0.000
5	A	3	ALA	0	0.070	-0.106	3.912	1.897	2.705	-0.007	-0.446	-0.356	0.002
6	A	3	ALA	0	-0.035	0.115	4.896	0.090	0.090	0.000	0.000	0.000	0.000
7	A	4	SER	0	0.013	-0.043	6.502	-0.281	-0.281	0.000	0.000	0.000	0.000
8	A	4	SER	0	-0.068	0.046	10.496	0.040	0.040	0.000	0.000	0.000	0.000
9	A	5	ILE	0	0.028	-0.136	10.209	0.184	0.184	0.000	0.000	0.000	0.000
10	A	5	ILE	0	-0.051	0.112	10.074	0.009	0.009	0.000	0.000	0.000	0.000
11	A	6	ALA	0	0.133	-0.053	12.461	-0.073	-0.073	0.000	0.000	0.000	0.000
12	A	6	ALA	0	-0.100	0.093	16.222	0.004	0.004	0.000	0.000	0.000	0.000
13	A	7	LEU	0	0.096	-0.115	16.200	0.047	0.047	0.000	0.000	0.000	0.000
14	A	7	LEU	0	-0.082	0.118	17.021	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	8	GLN	0	0.155	-0.086	18.475	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	8	GLN	0	-0.114	0.099	22.174	0.015	0.015	0.000	0.000	0.000	0.000
17	A	9	VAL	0	0.076	-0.105	22.159	0.019	0.019	0.000	0.000	0.000	0.000
18	A	9	VAL	0	-0.046	0.137	22.172	0.000	0.000	0.000	0.000	0.000	0.000
19	A	10	LEU	0	0.013	-0.120	24.248	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	10	LEU	0	-0.108	0.082	26.079	0.001	0.001	0.000	0.000	0.000	0.000
21	A	11	PRO	0	0.058	-0.065	27.573	0.008	0.008	0.000	0.000	0.000	0.000
22	A	12	LEU	0	0.022	-0.019	29.579	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	12	LEU	0	-0.108	0.086	30.338	0.001	0.001	0.000	0.000	0.000	0.000
24	A	13	VAL	0	0.074	-0.130	32.547	0.003	0.003	0.000	0.000	0.000	0.000
25	A	13	VAL	0	-0.040	0.149	32.622	0.000	0.000	0.000	0.000	0.000	0.000
26	A	14	GLN	0	0.060	-0.076	35.004	0.000	0.000	0.000	0.000	0.000	0.000
27	A	14	GLN	0	-0.153	0.034	38.547	0.003	0.003	0.000	0.000	0.000	0.000
28	A	15	GLY	0	0.108	-0.068	36.167	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	16	ILE	0	0.114	0.014	36.165	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	16	ILE	0	-0.057	0.106	38.286	0.000	0.000	0.000	0.000	0.000	0.000
31	A	17	ASP	0	0.075	-0.104	35.693	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	17	ASP	-1	-0.860	-0.834	35.689	0.003	0.003	0.000	0.000	0.000	0.000
33	A	18	ARG	0	0.146	-0.067	32.224	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	18	ARG	1	0.748	1.003	32.069	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	19	ILE	0	0.019	-0.100	31.201	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	19	ILE	0	-0.083	0.090	33.904	0.000	0.000	0.000	0.000	0.000	0.000
37	A	20	ALA	0	0.111	-0.070	31.887	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	20	ALA	0	-0.063	0.114	33.029	0.000	0.000	0.000	0.000	0.000	0.000
39	A	21	VAL	0	0.089	-0.076	29.007	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	21	VAL	0	-0.080	0.093	27.110	0.001	0.001	0.000	0.000	0.000	0.000
41	A	22	ILE	0	0.099	-0.068	26.843	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	22	ILE	0	-0.118	0.056	26.929	0.001	0.001	0.000	0.000	0.000	0.000
43	A	23	ASP	0	0.099	-0.121	26.642	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	23	ASP	-1	-1.031	-0.851	30.269	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	24	GLN	0	0.064	-0.109	27.237	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	24	GLN	0	-0.142	0.060	27.374	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	25	VAL	0	0.123	-0.105	23.408	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	25	VAL	0	-0.128	0.091	21.506	0.002	0.002	0.000	0.000	0.000	0.000
49	A	26	ILE	0	0.046	-0.096	22.328	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	26	ILE	0	-0.108	0.086	22.913	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	27	ALA	0	0.148	-0.087	22.891	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	27	ALA	0	-0.085	0.110	26.344	0.002	0.002	0.000	0.000	0.000	0.000
53	A	28	TYR	0	0.059	-0.090	22.376	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	28	TYR	0	-0.118	0.045	17.897	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	29	LEU	0	0.067	-0.094	18.740	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	29	LEU	0	-0.113	0.078	17.707	0.000	0.000	0.000	0.000	0.000	0.000
57	A	30	GLN	0	0.126	-0.083	18.683	-0.036	-0.036	0.000	0.000	0.000	0.000
58	A	30	GLN	0	-0.128	0.054	22.414	0.010	0.010	0.000	0.000	0.000	0.000
59	A	31	THR	0	-0.035	-0.076	20.566	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	31	THR	0	-0.097	0.023	21.055	0.007	0.007	0.000	0.000	0.000	0.000
61	A	32	GLN	0	0.045	-0.065	16.302	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	32	GLN	0	-0.070	0.089	15.284	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	33	GLU	0	0.057	-0.109	15.565	0.017	0.017	0.000	0.000	0.000	0.000
64	A	33	GLU	-1	-1.064	-0.871	14.854	-0.348	-0.348	0.000	0.000	0.000	0.000
65	A	34	VAL	0	0.083	-0.110	12.990	-0.093	-0.093	0.000	0.000	0.000	0.000
66	A	34	VAL	0	-0.079	0.093	11.399	0.005	0.005	0.000	0.000	0.000	0.000
67	A	35	THR	0	0.070	-0.073	13.080	0.079	0.079	0.000	0.000	0.000	0.000
68	A	35	THR	0	-0.073	0.060	13.309	0.009	0.009	0.000	0.000	0.000	0.000
69	A	36	MET	0	0.111	-0.087	14.615	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	36	MET	0	-0.090	0.108	17.020	0.011	0.011	0.000	0.000	0.000	0.000
71	A	37	VAL	0	0.045	-0.121	17.336	0.003	0.003	0.000	0.000	0.000	0.000
72	A	37	VAL	0	-0.086	0.101	18.090	0.002	0.002	0.000	0.000	0.000	0.000
73	A	38	VAL	0	0.096	-0.106	19.952	0.011	0.011	0.000	0.000	0.000	0.000
74	A	38	VAL	0	-0.053	0.132	22.552	0.000	0.000	0.000	0.000	0.000	0.000
75	A	39	THR	0	-0.093	-0.102	22.700	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	39	THR	0	-0.034	0.035	21.234	0.008	0.008	0.000	0.000	0.000	0.000
77	A	40	PRO	0	0.062	-0.099	24.045	0.005	0.005	0.000	0.000	0.000	0.000
78	A	41	PHE	0	0.012	0.016	25.074	0.000	0.000	0.000	0.000	0.000	0.000
79	A	41	PHE	0	-0.106	0.062	24.933	0.003	0.003	0.000	0.000	0.000	0.000
80	A	42	GLU	0	0.137	-0.069	21.022	0.012	0.012	0.000	0.000	0.000	0.000
81	A	42	GLU	-1	-0.878	-0.792	19.970	0.046	0.046	0.000	0.000	0.000	0.000
82	A	43	THR	0	-0.002	-0.104	20.083	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	43	THR	0	0.010	0.111	18.905	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	44	VAL	0	0.058	-0.096	16.500	0.023	0.023	0.000	0.000	0.000	0.000
85	A	44	VAL	0	-0.109	0.089	15.181	0.004	0.004	0.000	0.000	0.000	0.000
86	A	45	LEU	0	0.125	-0.082	13.892	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	45	LEU	0	-0.064	0.105	13.199	0.001	0.001	0.000	0.000	0.000	0.000
88	A	46	GLU	0	0.078	-0.100	10.571	0.061	0.061	0.000	0.000	0.000	0.000
89	A	46	GLU	-1	-0.903	-0.816	10.074	-0.494	-0.494	0.000	0.000	0.000	0.000
90	A	47	GLY	0	0.020	-0.110	8.081	0.103	0.103	0.000	0.000	0.000	0.000
91	A	48	GLU	0	0.140	0.018	4.079	-0.395	-0.381	-0.001	-0.027	0.014	0.000
92	A	48	GLU	-1	-0.960	-0.839	2.338	-6.859	-6.020	3.814	-2.522	-2.131	-0.025
93	A	49	PHE	0	0.101	-0.101	3.587	0.475	0.953	0.008	-0.227	-0.260	0.001
94	A	49	PHE	0	-0.086	0.059	3.109	-0.006	0.301	0.050	-0.123	-0.234	0.000
95	A	50	ASP	0	0.065	-0.129	4.765	0.170	0.294	-0.002	-0.008	-0.114	0.000
96	A	50	ASP	-1	-1.015	-0.847	5.784	0.372	0.372	0.000	0.000	0.000	0.000
97	A	51	GLU	0	0.082	-0.129	6.811	0.174	0.174	0.000	0.000	0.000	0.000
98	A	51	GLU	-1	-0.935	-0.813	7.331	-0.979	-0.979	0.000	0.000	0.000	0.000
99	A	52	LEU	0	0.085	-0.093	8.285	0.106	0.106	0.000	0.000	0.000	0.000
100	A	52	LEU	0	-0.094	0.109	8.386	0.066	0.066	0.000	0.000	0.000	0.000
101	A	53	MET	0	0.060	-0.123	8.798	0.049	0.049	0.000	0.000	0.000	0.000
102	A	53	MET	0	-0.112	0.107	8.125	0.051	0.051	0.000	0.000	0.000	0.000
103	A	54	ARG	0	0.110	-0.090	10.515	0.054	0.054	0.000	0.000	0.000	0.000
104	A	54	ARG	1	0.812	1.045	11.475	0.267	0.267	0.000	0.000	0.000	0.000
105	A	55	ILE	0	0.045	-0.091	12.557	0.039	0.039	0.000	0.000	0.000	0.000
106	A	55	ILE	0	-0.084	0.098	12.142	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	56	LEU	0	0.131	-0.074	13.360	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	56	LEU	0	-0.125	0.078	13.372	0.010	0.010	0.000	0.000	0.000	0.000
109	A	57	LYS	0	0.074	-0.097	14.749	0.007	0.007	0.000	0.000	0.000	0.000
110	A	57	LYS	1	0.700	0.957	15.453	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	58	GLU	0	0.108	-0.126	16.730	0.018	0.018	0.000	0.000	0.000	0.000
112	A	58	GLU	-1	-0.956	-0.793	17.595	-0.085	-0.085	0.000	0.000	0.000	0.000
113	A	59	ALA	0	0.133	-0.070	17.985	0.003	0.003	0.000	0.000	0.000	0.000
114	A	59	ALA	0	-0.094	0.080	18.325	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	60	LEU	0	0.057	-0.102	19.192	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	60	LEU	0	-0.123	0.064	18.066	0.006	0.006	0.000	0.000	0.000	0.000
117	A	61	GLU	0	0.082	-0.092	20.888	0.006	0.006	0.000	0.000	0.000	0.000
118	A	61	GLU	-1	-0.884	-0.783	20.381	0.036	0.036	0.000	0.000	0.000	0.000
119	A	62	VAL	0	0.042	-0.108	22.508	0.005	0.005	0.000	0.000	0.000	0.000
120	A	62	VAL	0	-0.089	0.096	22.776	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	63	ALA	0	0.112	-0.085	23.815	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	63	ALA	0	-0.093	0.064	24.123	0.001	0.001	0.000	0.000	0.000	0.000
123	A	64	GLY	0	-0.088	-0.137	25.088	0.003	0.003	0.000	0.000	0.000	0.000
124	A	65	GLN	0	0.082	0.025	26.915	0.006	0.006	0.000	0.000	0.000	0.000
125	A	65	GLN	0	-0.137	0.076	27.850	0.002	0.002	0.000	0.000	0.000	0.000
126	A	66	GLU	0	0.056	-0.114	29.088	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	66	GLU	-1	-0.921	-0.820	29.386	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	67	ALA	0	0.056	-0.126	30.438	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	67	ALA	0	-0.092	0.066	30.022	0.000	0.000	0.000	0.000	0.000	0.000
130	A	68	ASP	0	0.098	-0.079	30.536	0.002	0.002	0.000	0.000	0.000	0.000
131	A	68	ASP	-1	-1.000	-0.869	33.830	0.024	0.024	0.000	0.000	0.000	0.000
132	A	69	ASN	0	0.023	-0.085	30.364	0.006	0.006	0.000	0.000	0.000	0.000
133	A	69	ASN	0	-0.166	0.047	31.511	0.005	0.005	0.000	0.000	0.000	0.000
134	A	70	VAL	0	0.122	-0.129	26.641	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	70	VAL	0	-0.066	0.152	24.844	0.000	0.000	0.000	0.000	0.000	0.000
136	A	71	PHE	0	0.132	-0.073	25.427	0.010	0.010	0.000	0.000	0.000	0.000
137	A	71	PHE	0	-0.125	0.081	25.099	0.001	0.001	0.000	0.000	0.000	0.000
138	A	72	ALA	0	0.041	-0.117	21.679	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	72	ALA	0	-0.037	0.118	20.952	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	73	ASN	0	0.054	-0.064	21.031	0.020	0.020	0.000	0.000	0.000	0.000
141	A	73	ASN	0	-0.137	0.036	21.442	0.012	0.012	0.000	0.000	0.000	0.000
142	A	74	VAL	0	0.053	-0.134	16.582	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	74	VAL	0	-0.038	0.125	14.632	0.002	0.002	0.000	0.000	0.000	0.000
144	A	75	LYS	0	0.017	-0.107	15.445	0.042	0.042	0.000	0.000	0.000	0.000
145	A	75	LYS	1	0.769	0.982	15.782	-0.078	-0.078	0.000	0.000	0.000	0.000
146	A	76	ILE	0	0.137	-0.085	11.270	-0.102	-0.102	0.000	0.000	0.000	0.000
147	A	76	ILE	0	-0.059	0.099	9.301	0.012	0.012	0.000	0.000	0.000	0.000
148	A	77	ASN	0	0.055	-0.083	10.106	0.092	0.092	0.000	0.000	0.000	0.000
149	A	77	ASN	0	-0.119	0.077	11.037	-0.123	-0.123	0.000	0.000	0.000	0.000
150	A	78	VAL	0	0.061	-0.118	6.315	-0.525	-0.525	0.000	0.000	0.000	0.000
151	A	78	VAL	0	-0.045	0.119	5.389	0.039	0.039	0.000	0.000	0.000	0.000
152	A	79	GLY	0	0.025	-0.078	5.207	-0.073	-0.073	0.000	0.000	0.000	0.000
153	A	80	GLU	0	0.128	0.022	6.233	-0.701	-0.701	0.000	0.000	0.000	0.000
154	A	80	GLU	-1	-0.958	-0.818	5.747	-0.870	-0.897	-0.001	-0.001	0.029	0.000
155	A	81	ILE	0	-0.029	-0.168	7.709	-0.035	-0.035	0.000	0.000	0.000	0.000
156	A	81	ILE	0	-0.093	0.116	7.474	0.009	0.009	0.000	0.000	0.000	0.000
157	A	82	LEU	0	0.105	-0.091	9.642	-0.251	-0.251	0.000	0.000	0.000	0.000
158	A	82	LEU	0	-0.078	0.084	12.979	0.020	0.020	0.000	0.000	0.000	0.000
159	A	83	SER	0	0.087	-0.086	11.847	0.042	0.042	0.000	0.000	0.000	0.000
160	A	83	SER	0	-0.050	0.049	11.904	0.014	0.014	0.000	0.000	0.000	0.000
161	A	84	ILE	0	0.021	-0.113	12.684	0.097	0.097	0.000	0.000	0.000	0.000
162	A	84	ILE	0	-0.057	0.096	13.964	0.006	0.006	0.000	0.000	0.000	0.000
163	A	85	ASP	0	0.115	-0.119	15.431	0.065	0.065	0.000	0.000	0.000	0.000
164	A	85	ASP	-1	-1.004	-0.841	16.513	-0.315	-0.315	0.000	0.000	0.000	0.000
165	A	86	GLU	0	0.088	-0.094	15.845	0.041	0.041	0.000	0.000	0.000	0.000
166	A	86	GLU	-1	-0.932	-0.806	13.361	-0.443	-0.443	0.000	0.000	0.000	0.000
167	A	87	LYS	0	0.028	-0.074	16.340	0.041	0.041	0.000	0.000	0.000	0.000
168	A	87	LYS	1	0.733	0.981	11.721	0.213	0.213	0.000	0.000	0.000	0.000
169	A	88	LEU	0	-0.038	-0.110	17.824	0.040	0.040	0.000	0.000	0.000	0.000
170	A	88	LEU	0	-0.032	0.104	19.413	0.003	0.003	0.000	0.000	0.000	0.000
171	A	89	GLU	0	0.114	-0.109	20.191	0.016	0.016	0.000	0.000	0.000	0.000
172	A	89	GLU	-1	-1.049	-0.835	20.641	-0.121	-0.121	0.000	0.000	0.000	0.000
173	A	90	LYS	0	-0.033	-0.133	21.677	0.004	0.004	0.000	0.000	0.000	0.000
174	A	90	LYS	1	0.848	0.939	19.549	0.022	0.022	0.000	0.000	0.000	0.000

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