FMO DATABASE

FMODB ID: N252Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-594994.08092
FMO2-HF: Nuclear repulsion	560033.567708
FMO2-HF: Total energy	-34960.513212
FMO2-MP2: Total energy	-35061.852516

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.
-6.595	-4.848	3.93	-2.656	-3.022	-0.02

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 : 0.191 / q_NPA : 0.075

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	0.708	0.991	4.559	1.307	1.487	-0.001	-0.065	-0.113	0.000
5	A	3	ALA	0	0.092	-0.108	3.906	2.276	3.014	-0.005	-0.375	-0.358	0.002
6	A	3	ALA	0	-0.065	0.109	4.903	0.080	0.080	0.000	0.000	0.000	0.000
7	A	4	SER	0	0.021	-0.068	6.357	-0.292	-0.292	0.000	0.000	0.000	0.000
8	A	4	SER	0	-0.062	0.043	10.425	0.038	0.038	0.000	0.000	0.000	0.000
9	A	5	ILE	0	0.009	-0.127	10.100	0.196	0.196	0.000	0.000	0.000	0.000
10	A	5	ILE	0	-0.045	0.112	10.033	0.006	0.006	0.000	0.000	0.000	0.000
11	A	6	ALA	0	0.129	-0.070	12.598	-0.070	-0.070	0.000	0.000	0.000	0.000
12	A	6	ALA	0	-0.092	0.098	16.635	0.002	0.002	0.000	0.000	0.000	0.000
13	A	7	LEU	0	0.100	-0.106	16.380	0.050	0.050	0.000	0.000	0.000	0.000
14	A	7	LEU	0	-0.071	0.125	17.093	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	8	GLN	0	0.151	-0.078	18.655	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	8	GLN	0	-0.168	0.063	22.394	0.014	0.014	0.000	0.000	0.000	0.000
17	A	9	VAL	0	0.091	-0.105	22.377	0.019	0.019	0.000	0.000	0.000	0.000
18	A	9	VAL	0	-0.037	0.129	22.038	0.000	0.000	0.000	0.000	0.000	0.000
19	A	10	LEU	0	-0.002	-0.115	24.084	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	10	LEU	0	-0.110	0.083	26.017	0.001	0.001	0.000	0.000	0.000	0.000
21	A	11	PRO	0	0.065	-0.066	27.506	0.007	0.007	0.000	0.000	0.000	0.000
22	A	12	LEU	0	-0.002	-0.023	29.773	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	12	LEU	0	-0.100	0.089	30.430	0.001	0.001	0.000	0.000	0.000	0.000
24	A	13	VAL	0	0.081	-0.109	32.730	0.002	0.002	0.000	0.000	0.000	0.000
25	A	13	VAL	0	-0.047	0.129	32.900	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	14	GLN	0	0.056	-0.093	35.237	0.000	0.000	0.000	0.000	0.000	0.000
27	A	14	GLN	0	-0.114	0.057	38.808	0.003	0.003	0.000	0.000	0.000	0.000
28	A	15	GLY	0	0.048	-0.097	36.277	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	16	ILE	0	0.122	0.018	36.324	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	16	ILE	0	-0.064	0.100	38.471	0.000	0.000	0.000	0.000	0.000	0.000
31	A	17	ASP	0	0.047	-0.097	35.588	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	17	ASP	-1	-0.870	-0.829	35.493	0.010	0.010	0.000	0.000	0.000	0.000
33	A	18	ARG	0	0.161	-0.052	32.088	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	18	ARG	1	0.737	0.988	31.958	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	19	ILE	0	0.057	-0.110	31.100	0.000	0.000	0.000	0.000	0.000	0.000
36	A	19	ILE	0	-0.095	0.087	33.580	0.000	0.000	0.000	0.000	0.000	0.000
37	A	20	ALA	0	0.141	-0.059	31.416	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	20	ALA	0	-0.062	0.112	33.060	0.000	0.000	0.000	0.000	0.000	0.000
39	A	21	VAL	0	0.051	-0.082	28.802	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	21	VAL	0	-0.080	0.083	26.956	0.002	0.002	0.000	0.000	0.000	0.000
41	A	22	ILE	0	0.132	-0.059	26.869	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	22	ILE	0	-0.129	0.053	27.179	0.001	0.001	0.000	0.000	0.000	0.000
43	A	23	ASP	0	0.098	-0.125	26.546	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	23	ASP	-1	-1.022	-0.850	30.307	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	24	GLN	0	0.078	-0.095	27.332	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	24	GLN	0	-0.121	0.063	27.477	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	25	VAL	0	0.074	-0.095	23.405	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	25	VAL	0	-0.117	0.088	21.588	0.002	0.002	0.000	0.000	0.000	0.000
49	A	26	ILE	0	0.073	-0.098	22.416	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	26	ILE	0	-0.111	0.084	22.892	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	27	ALA	0	0.146	-0.096	23.149	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	27	ALA	0	-0.077	0.115	26.581	0.002	0.002	0.000	0.000	0.000	0.000
53	A	28	TYR	0	0.048	-0.077	22.528	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	28	TYR	0	-0.122	0.035	17.715	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	29	LEU	0	0.059	-0.100	18.860	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	29	LEU	0	-0.122	0.066	17.784	0.001	0.001	0.000	0.000	0.000	0.000
57	A	30	GLN	0	0.133	-0.085	18.910	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	30	GLN	0	-0.119	0.063	22.584	0.010	0.010	0.000	0.000	0.000	0.000
59	A	31	THR	0	-0.006	-0.071	21.458	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	31	THR	0	-0.111	0.020	21.660	0.006	0.006	0.000	0.000	0.000	0.000
61	A	32	GLN	0	0.037	-0.093	16.775	0.000	0.000	0.000	0.000	0.000	0.000
62	A	32	GLN	0	-0.055	0.110	15.727	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	33	GLU	0	0.058	-0.088	15.996	0.011	0.011	0.000	0.000	0.000	0.000
64	A	33	GLU	-1	-1.041	-0.870	15.187	-0.315	-0.315	0.000	0.000	0.000	0.000
65	A	34	VAL	0	0.079	-0.105	13.238	-0.084	-0.084	0.000	0.000	0.000	0.000
66	A	34	VAL	0	-0.098	0.079	11.797	0.003	0.003	0.000	0.000	0.000	0.000
67	A	35	THR	0	0.055	-0.088	13.168	0.070	0.070	0.000	0.000	0.000	0.000
68	A	35	THR	0	-0.068	0.068	13.008	0.014	0.014	0.000	0.000	0.000	0.000
69	A	36	MET	0	0.099	-0.094	14.631	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	36	MET	0	-0.089	0.099	17.104	0.010	0.010	0.000	0.000	0.000	0.000
71	A	37	VAL	0	0.047	-0.116	17.412	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	37	VAL	0	-0.088	0.100	18.282	0.001	0.001	0.000	0.000	0.000	0.000
73	A	38	VAL	0	0.104	-0.102	20.066	0.015	0.015	0.000	0.000	0.000	0.000
74	A	38	VAL	0	-0.045	0.127	22.745	0.000	0.000	0.000	0.000	0.000	0.000
75	A	39	THR	0	-0.094	-0.100	22.848	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	39	THR	0	-0.035	0.032	21.702	0.008	0.008	0.000	0.000	0.000	0.000
77	A	40	PRO	0	0.036	-0.110	24.517	0.005	0.005	0.000	0.000	0.000	0.000
78	A	41	PHE	0	0.026	0.026	25.445	0.002	0.002	0.000	0.000	0.000	0.000
79	A	41	PHE	0	-0.104	0.065	25.206	0.003	0.003	0.000	0.000	0.000	0.000
80	A	42	GLU	0	0.140	-0.055	21.368	0.010	0.010	0.000	0.000	0.000	0.000
81	A	42	GLU	-1	-0.875	-0.792	20.285	0.058	0.058	0.000	0.000	0.000	0.000
82	A	43	THR	0	0.004	-0.093	20.156	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	43	THR	0	0.018	0.113	18.861	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	44	VAL	0	0.099	-0.089	16.570	0.026	0.026	0.000	0.000	0.000	0.000
85	A	44	VAL	0	-0.097	0.092	15.368	0.002	0.002	0.000	0.000	0.000	0.000
86	A	45	LEU	0	0.085	-0.093	13.868	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	45	LEU	0	-0.054	0.109	13.240	0.002	0.002	0.000	0.000	0.000	0.000
88	A	46	GLU	0	0.070	-0.103	10.462	0.082	0.082	0.000	0.000	0.000	0.000
89	A	46	GLU	-1	-0.900	-0.802	9.910	-0.464	-0.464	0.000	0.000	0.000	0.000
90	A	47	GLY	0	0.030	-0.095	8.345	0.129	0.129	0.000	0.000	0.000	0.000
91	A	48	GLU	0	0.146	0.019	4.299	-0.441	-0.428	-0.002	-0.025	0.013	0.000
92	A	48	GLU	-1	-0.958	-0.833	2.353	-6.326	-6.254	3.910	-1.950	-2.033	-0.022
93	A	49	PHE	0	0.095	-0.090	3.625	0.540	0.877	0.003	-0.132	-0.209	0.000
94	A	49	PHE	0	-0.095	0.061	3.287	0.012	0.271	0.032	-0.094	-0.196	0.000
95	A	50	ASP	0	0.070	-0.148	4.854	0.107	0.216	-0.002	-0.006	-0.101	0.000
96	A	50	ASP	-1	-0.970	-0.831	5.433	0.420	0.420	0.000	0.000	0.000	0.000
97	A	51	GLU	0	0.054	-0.132	7.171	0.139	0.139	0.000	0.000	0.000	0.000
98	A	51	GLU	-1	-0.941	-0.813	7.539	-0.877	-0.877	0.000	0.000	0.000	0.000
99	A	52	LEU	0	0.079	-0.100	8.405	0.079	0.079	0.000	0.000	0.000	0.000
100	A	52	LEU	0	-0.099	0.108	8.443	0.055	0.055	0.000	0.000	0.000	0.000
101	A	53	MET	0	0.060	-0.119	8.984	0.047	0.047	0.000	0.000	0.000	0.000
102	A	53	MET	0	-0.132	0.098	8.277	0.047	0.047	0.000	0.000	0.000	0.000
103	A	54	ARG	0	0.107	-0.083	10.713	0.043	0.043	0.000	0.000	0.000	0.000
104	A	54	ARG	1	0.806	1.044	11.624	0.241	0.241	0.000	0.000	0.000	0.000
105	A	55	ILE	0	0.068	-0.079	12.856	0.037	0.037	0.000	0.000	0.000	0.000
106	A	55	ILE	0	-0.085	0.092	12.427	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	56	LEU	0	0.133	-0.079	13.513	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	56	LEU	0	-0.116	0.080	13.213	0.011	0.011	0.000	0.000	0.000	0.000
109	A	57	LYS	0	0.067	-0.090	14.840	0.009	0.009	0.000	0.000	0.000	0.000
110	A	57	LYS	1	0.692	0.948	15.473	-0.063	-0.063	0.000	0.000	0.000	0.000
111	A	58	GLU	0	0.086	-0.134	16.781	0.015	0.015	0.000	0.000	0.000	0.000
112	A	58	GLU	-1	-0.930	-0.794	17.936	-0.077	-0.077	0.000	0.000	0.000	0.000
113	A	59	ALA	0	0.134	-0.062	18.233	0.000	0.000	0.000	0.000	0.000	0.000
114	A	59	ALA	0	-0.081	0.090	18.455	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	60	LEU	0	0.053	-0.096	19.349	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	60	LEU	0	-0.120	0.068	18.003	0.006	0.006	0.000	0.000	0.000	0.000
117	A	61	GLU	0	0.052	-0.108	20.999	0.005	0.005	0.000	0.000	0.000	0.000
118	A	61	GLU	-1	-0.887	-0.780	20.557	0.053	0.053	0.000	0.000	0.000	0.000
119	A	62	VAL	0	0.058	-0.098	22.699	0.003	0.003	0.000	0.000	0.000	0.000
120	A	62	VAL	0	-0.079	0.097	23.071	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	63	ALA	0	0.118	-0.078	23.992	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	63	ALA	0	-0.090	0.077	24.410	0.001	0.001	0.000	0.000	0.000	0.000
123	A	64	GLY	0	-0.069	-0.140	25.196	0.001	0.001	0.000	0.000	0.000	0.000
124	A	65	GLN	0	0.052	0.016	26.996	0.005	0.005	0.000	0.000	0.000	0.000
125	A	65	GLN	0	-0.142	0.066	27.658	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	66	GLU	0	0.076	-0.102	28.993	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	66	GLU	-1	-0.943	-0.830	29.273	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	67	ALA	0	0.078	-0.108	30.149	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	67	ALA	0	-0.092	0.066	30.145	0.000	0.000	0.000	0.000	0.000	0.000
130	A	68	ASP	0	0.068	-0.095	30.311	0.004	0.004	0.000	0.000	0.000	0.000
131	A	68	ASP	-1	-0.976	-0.868	34.069	0.029	0.029	0.000	0.000	0.000	0.000
132	A	69	ASN	0	0.026	-0.077	30.578	0.006	0.006	0.000	0.000	0.000	0.000
133	A	69	ASN	0	-0.156	0.049	31.897	0.005	0.005	0.000	0.000	0.000	0.000
134	A	70	VAL	0	0.080	-0.138	26.875	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	70	VAL	0	-0.048	0.155	25.093	0.000	0.000	0.000	0.000	0.000	0.000
136	A	71	PHE	0	0.148	-0.051	25.706	0.010	0.010	0.000	0.000	0.000	0.000
137	A	71	PHE	0	-0.120	0.071	24.801	0.000	0.000	0.000	0.000	0.000	0.000
138	A	72	ALA	0	0.048	-0.135	21.992	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	72	ALA	0	-0.040	0.123	21.276	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	73	ASN	0	0.062	-0.054	21.451	0.021	0.021	0.000	0.000	0.000	0.000
141	A	73	ASN	0	-0.142	0.034	21.806	0.011	0.011	0.000	0.000	0.000	0.000
142	A	74	VAL	0	0.042	-0.128	17.024	-0.032	-0.032	0.000	0.000	0.000	0.000
143	A	74	VAL	0	-0.033	0.125	14.994	0.003	0.003	0.000	0.000	0.000	0.000
144	A	75	LYS	0	0.021	-0.107	15.705	0.038	0.038	0.000	0.000	0.000	0.000
145	A	75	LYS	1	0.768	0.978	15.982	-0.090	-0.090	0.000	0.000	0.000	0.000
146	A	76	ILE	0	0.113	-0.090	11.613	-0.094	-0.094	0.000	0.000	0.000	0.000
147	A	76	ILE	0	-0.060	0.107	9.649	0.015	0.015	0.000	0.000	0.000	0.000
148	A	77	ASN	0	0.074	-0.079	10.233	0.093	0.093	0.000	0.000	0.000	0.000
149	A	77	ASN	0	-0.115	0.069	11.246	-0.123	-0.123	0.000	0.000	0.000	0.000
150	A	78	VAL	0	0.065	-0.103	6.302	-0.558	-0.558	0.000	0.000	0.000	0.000
151	A	78	VAL	0	-0.039	0.110	5.304	0.028	0.028	0.000	0.000	0.000	0.000
152	A	79	GLY	0	0.022	-0.081	4.960	0.032	0.121	-0.002	-0.008	-0.080	0.000
153	A	80	GLU	0	0.084	0.019	5.821	-1.011	-1.044	-0.002	-0.001	0.036	0.000
154	A	80	GLU	-1	-0.941	-0.826	5.648	-1.351	-1.368	-0.001	0.000	0.019	0.000
155	A	81	ILE	0	0.017	-0.154	7.582	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	81	ILE	0	-0.105	0.111	7.480	0.013	0.013	0.000	0.000	0.000	0.000
157	A	82	LEU	0	0.106	-0.087	9.489	-0.282	-0.282	0.000	0.000	0.000	0.000
158	A	82	LEU	0	-0.104	0.081	12.915	0.022	0.022	0.000	0.000	0.000	0.000
159	A	83	SER	0	0.132	-0.065	11.940	0.022	0.022	0.000	0.000	0.000	0.000
160	A	83	SER	0	-0.060	0.038	12.370	0.023	0.023	0.000	0.000	0.000	0.000
161	A	84	ILE	0	0.047	-0.090	12.823	0.097	0.097	0.000	0.000	0.000	0.000
162	A	84	ILE	0	-0.067	0.093	14.082	0.005	0.005	0.000	0.000	0.000	0.000
163	A	85	ASP	0	0.097	-0.130	15.648	0.062	0.062	0.000	0.000	0.000	0.000
164	A	85	ASP	-1	-0.987	-0.836	17.145	-0.301	-0.301	0.000	0.000	0.000	0.000
165	A	86	GLU	0	0.089	-0.108	15.895	0.047	0.047	0.000	0.000	0.000	0.000
166	A	86	GLU	-1	-0.913	-0.797	13.405	-0.452	-0.452	0.000	0.000	0.000	0.000
167	A	87	LYS	0	0.021	-0.108	16.502	0.042	0.042	0.000	0.000	0.000	0.000
168	A	87	LYS	1	0.715	1.015	11.504	0.190	0.190	0.000	0.000	0.000	0.000
169	A	88	LEU	0	0.009	-0.087	17.690	0.048	0.048	0.000	0.000	0.000	0.000
170	A	88	LEU	0	-0.055	0.102	19.824	0.003	0.003	0.000	0.000	0.000	0.000
171	A	89	GLU	0	0.081	-0.099	20.699	0.028	0.028	0.000	0.000	0.000	0.000
172	A	89	GLU	-1	-1.033	-0.850	20.831	-0.123	-0.123	0.000	0.000	0.000	0.000
173	A	90	LYS	0	-0.059	-0.149	21.914	0.004	0.004	0.000	0.000	0.000	0.000
174	A	90	LYS	1	0.839	0.921	20.348	0.018	0.018	0.000	0.000	0.000	0.000

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