FMO DATABASE

FMODB ID: QNJ1Y

Calculation Name: 3IBW-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3IBW

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KC80

Base Structure: X-ray

Registration Date: 2025-07-08

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	152
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-509779.958707
FMO2-HF: Nuclear repulsion	478471.616382
FMO2-HF: Total energy	-31308.342325
FMO2-MP2: Total energy	-31397.855911

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:653:THR)

Summations of interaction energy for fragment #1(A:653:THR)

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.
-0.985	0.453	-0.009	-0.762	-0.668	0.003

Interaction energy analysis for fragmet #1(A:653:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.077 / q_NPA : 0.073

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	654	ASP	-1	-0.968	-0.858	4.283	-2.230	-1.778	0.000	-0.125	-0.327	0.000
5	A	655	PHE	0	0.039	-0.076	3.872	-1.561	-0.539	-0.005	-0.625	-0.392	0.003
6	A	655	PHE	0	-0.097	0.075	5.375	0.438	0.438	0.000	0.000	0.000	0.000
7	A	656	LEU	0	0.129	-0.104	6.456	0.366	0.366	0.000	0.000	0.000	0.000
8	A	656	LEU	0	-0.103	0.102	10.525	0.015	0.015	0.000	0.000	0.000	0.000
9	A	657	ALA	0	0.034	-0.127	10.158	0.115	0.115	0.000	0.000	0.000	0.000
10	A	657	ALA	0	-0.062	0.104	11.139	0.016	0.016	0.000	0.000	0.000	0.000
11	A	658	GLY	0	0.023	-0.106	12.469	0.017	0.017	0.000	0.000	0.000	0.000
12	A	659	ILE	0	0.050	-0.007	16.137	0.012	0.012	0.000	0.000	0.000	0.000
13	A	659	ILE	0	-0.069	0.092	15.822	0.001	0.001	0.000	0.000	0.000	0.000
14	A	660	ARG	0	0.113	-0.080	18.704	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	660	ARG	1	0.803	1.041	22.817	0.262	0.262	0.000	0.000	0.000	0.000
16	A	661	ILE	0	0.100	-0.110	22.498	0.003	0.003	0.000	0.000	0.000	0.000
17	A	661	ILE	0	-0.089	0.087	21.570	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	662	VAL	0	0.072	-0.097	25.191	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	662	VAL	0	-0.066	0.115	27.976	0.001	0.001	0.000	0.000	0.000	0.000
20	A	663	GLY	0	0.054	-0.076	29.036	0.003	0.003	0.000	0.000	0.000	0.000
21	A	664	GLU	0	0.117	0.029	31.712	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	664	GLU	-1	-0.909	-0.803	35.175	-0.107	-0.107	0.000	0.000	0.000	0.000
23	A	665	ASP	0	0.052	-0.132	34.251	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	665	ASP	-1	-0.930	-0.812	34.730	-0.149	-0.149	0.000	0.000	0.000	0.000
25	A	666	LYS	0	0.004	-0.132	35.639	0.006	0.006	0.000	0.000	0.000	0.000
26	A	666	LYS	1	0.833	1.019	37.817	0.104	0.104	0.000	0.000	0.000	0.000
27	A	667	ASN	0	0.021	-0.073	35.881	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	667	ASN	0	-0.095	0.075	36.592	0.005	0.005	0.000	0.000	0.000	0.000
29	A	668	GLY	0	0.116	-0.066	34.952	0.001	0.001	0.000	0.000	0.000	0.000
30	A	669	MET	0	0.055	-0.051	31.874	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	669	MET	0	-0.079	0.161	30.383	0.001	0.001	0.000	0.000	0.000	0.000
32	A	670	THR	0	0.039	-0.082	29.928	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	670	THR	0	-0.011	0.109	30.686	0.001	0.001	0.000	0.000	0.000	0.000
34	A	671	ASN	0	0.102	-0.076	28.918	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	671	ASN	0	-0.078	0.076	31.337	0.005	0.005	0.000	0.000	0.000	0.000
36	A	672	GLN	0	0.115	-0.061	28.459	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	672	GLN	0	-0.107	0.076	28.655	0.007	0.007	0.000	0.000	0.000	0.000
38	A	673	ILE	0	0.043	-0.127	25.821	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	673	ILE	0	-0.074	0.123	24.670	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	674	THR	0	0.037	-0.113	24.231	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	674	THR	0	-0.050	0.074	24.960	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	675	GLY	0	0.036	-0.088	23.840	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	676	VAL	0	0.040	-0.009	23.259	0.004	0.004	0.000	0.000	0.000	0.000
44	A	676	VAL	0	-0.088	0.092	21.768	0.001	0.001	0.000	0.000	0.000	0.000
45	A	677	ILE	0	0.086	-0.091	19.825	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	677	ILE	0	-0.084	0.096	19.070	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	678	SER	0	-0.026	-0.105	19.030	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	678	SER	0	-0.041	0.060	22.423	0.014	0.014	0.000	0.000	0.000	0.000
49	A	679	LYS	0	0.042	-0.072	19.792	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	679	LYS	1	0.845	1.046	20.950	0.176	0.176	0.000	0.000	0.000	0.000
51	A	680	PHE	0	0.025	-0.138	16.294	0.048	0.048	0.000	0.000	0.000	0.000
52	A	680	PHE	0	-0.062	0.103	15.233	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	681	ASP	0	0.159	-0.037	13.559	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	681	ASP	-1	-0.969	-0.828	11.998	-0.272	-0.272	0.000	0.000	0.000	0.000
55	A	682	THR	0	-0.022	-0.105	10.612	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	682	THR	0	0.017	0.075	10.118	0.021	0.021	0.000	0.000	0.000	0.000
57	A	683	ASN	0	0.222	0.001	10.307	0.163	0.163	0.000	0.000	0.000	0.000
58	A	683	ASN	0	-0.126	0.076	9.815	0.095	0.095	0.000	0.000	0.000	0.000
59	A	684	ILE	0	0.086	-0.120	11.885	-0.196	-0.196	0.000	0.000	0.000	0.000
60	A	684	ILE	0	-0.081	0.116	15.491	0.007	0.007	0.000	0.000	0.000	0.000
61	A	685	ARG	0	0.000	-0.142	14.289	0.036	0.036	0.000	0.000	0.000	0.000
62	A	685	ARG	1	0.846	1.069	11.513	0.898	0.898	0.000	0.000	0.000	0.000
63	A	686	THR	0	0.018	-0.096	15.311	0.050	0.050	0.000	0.000	0.000	0.000
64	A	686	THR	0	-0.011	0.056	18.030	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	687	ILE	0	0.042	-0.079	18.790	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	687	ILE	0	-0.040	0.107	20.083	0.003	0.003	0.000	0.000	0.000	0.000
67	A	688	VAL	0	0.083	-0.090	21.648	0.015	0.015	0.000	0.000	0.000	0.000
68	A	688	VAL	0	-0.106	0.097	22.979	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	689	LEU	0	0.149	-0.081	24.783	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	689	LEU	0	-0.083	0.097	26.021	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	690	ASN	0	0.026	-0.106	27.225	0.004	0.004	0.000	0.000	0.000	0.000
72	A	690	ASN	0	-0.113	0.066	30.479	0.008	0.008	0.000	0.000	0.000	0.000
73	A	691	ALA	0	0.128	-0.107	30.902	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	691	ALA	0	-0.064	0.131	33.031	0.000	0.000	0.000	0.000	0.000	0.000
75	A	692	LYS	0	0.049	-0.104	33.892	0.004	0.004	0.000	0.000	0.000	0.000
76	A	692	LYS	1	0.777	0.997	35.944	0.146	0.146	0.000	0.000	0.000	0.000
77	A	693	ASP	0	0.026	-0.087	36.987	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	693	ASP	-1	-0.887	-0.800	37.882	-0.137	-0.137	0.000	0.000	0.000	0.000
79	A	694	GLY	0	0.073	-0.080	39.040	0.004	0.004	0.000	0.000	0.000	0.000
80	A	695	ILE	0	-0.014	-0.023	35.181	0.004	0.004	0.000	0.000	0.000	0.000
81	A	695	ILE	0	-0.071	0.101	33.909	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	696	PHE	0	0.123	-0.060	31.541	0.002	0.002	0.000	0.000	0.000	0.000
83	A	696	PHE	0	-0.064	0.077	27.727	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	697	THR	0	-0.060	-0.099	28.712	0.004	0.004	0.000	0.000	0.000	0.000
85	A	697	THR	0	-0.038	0.051	28.641	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	698	CYS	0	0.185	-0.062	25.246	0.006	0.006	0.000	0.000	0.000	0.000
87	A	698	CYS	0	-0.131	0.090	23.955	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	699	ASN	0	0.085	-0.066	22.278	0.002	0.002	0.000	0.000	0.000	0.000
89	A	699	ASN	0	-0.069	0.083	22.028	0.015	0.015	0.000	0.000	0.000	0.000
90	A	700	LEU	0	0.182	-0.081	19.342	0.017	0.017	0.000	0.000	0.000	0.000
91	A	700	LEU	0	-0.128	0.102	17.337	0.008	0.008	0.000	0.000	0.000	0.000
92	A	701	MET	0	0.093	-0.111	15.785	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	701	MET	0	-0.107	0.113	15.151	0.020	0.020	0.000	0.000	0.000	0.000
94	A	702	ILE	0	0.056	-0.093	12.870	0.063	0.063	0.000	0.000	0.000	0.000
95	A	702	ILE	0	-0.055	0.099	11.787	0.017	0.017	0.000	0.000	0.000	0.000
96	A	703	PHE	0	0.110	-0.076	8.507	0.015	0.015	0.000	0.000	0.000	0.000
97	A	703	PHE	0	-0.065	0.084	7.443	-0.046	-0.046	0.000	0.000	0.000	0.000
98	A	704	VAL	0	0.130	-0.077	7.737	0.262	0.262	0.000	0.000	0.000	0.000
99	A	704	VAL	0	-0.131	0.085	9.177	0.111	0.111	0.000	0.000	0.000	0.000
100	A	705	LYS	0	0.192	-0.027	4.736	-0.701	-0.717	-0.002	-0.006	0.023	0.000
101	A	705	LYS	1	0.753	0.996	5.631	0.163	0.163	0.000	0.000	0.000	0.000
102	A	706	ASN	0	0.060	-0.074	4.717	-0.555	-0.575	-0.002	-0.006	0.028	0.000
103	A	706	ASN	0	-0.059	0.036	6.099	0.017	0.017	0.000	0.000	0.000	0.000
104	A	707	THR	0	0.054	-0.050	7.324	0.033	0.033	0.000	0.000	0.000	0.000
105	A	707	THR	0	-0.008	0.079	11.318	-0.059	-0.059	0.000	0.000	0.000	0.000
106	A	708	ASP	0	0.090	-0.042	10.970	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	708	ASP	-1	-0.808	-0.776	10.907	-0.084	-0.084	0.000	0.000	0.000	0.000
108	A	709	LYS	0	0.145	-0.075	10.413	0.075	0.075	0.000	0.000	0.000	0.000
109	A	709	LYS	1	0.692	0.970	9.473	0.489	0.489	0.000	0.000	0.000	0.000
110	A	710	LEU	0	0.170	-0.086	11.246	0.061	0.061	0.000	0.000	0.000	0.000
111	A	710	LEU	0	-0.089	0.105	11.582	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	711	THR	0	-0.008	-0.107	13.012	0.023	0.023	0.000	0.000	0.000	0.000
113	A	711	THR	0	-0.054	0.059	14.548	0.015	0.015	0.000	0.000	0.000	0.000
114	A	712	THR	0	-0.017	-0.096	15.240	0.025	0.025	0.000	0.000	0.000	0.000
115	A	712	THR	0	-0.060	0.046	14.614	0.018	0.018	0.000	0.000	0.000	0.000
116	A	713	LEU	0	0.041	-0.103	15.707	0.064	0.064	0.000	0.000	0.000	0.000
117	A	713	LEU	0	-0.069	0.112	12.814	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	714	MET	0	0.120	-0.110	17.045	0.026	0.026	0.000	0.000	0.000	0.000
119	A	714	MET	0	-0.116	0.093	16.369	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	715	ASP	0	0.066	-0.078	19.365	0.018	0.018	0.000	0.000	0.000	0.000
121	A	715	ASP	-1	-0.905	-0.802	20.030	-0.159	-0.159	0.000	0.000	0.000	0.000
122	A	716	LYS	0	0.066	-0.100	20.413	0.032	0.032	0.000	0.000	0.000	0.000
123	A	716	LYS	1	0.862	1.055	19.003	0.184	0.184	0.000	0.000	0.000	0.000
124	A	717	LEU	0	0.075	-0.095	21.481	0.028	0.028	0.000	0.000	0.000	0.000
125	A	717	LEU	0	-0.081	0.090	20.074	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	718	ARG	0	0.088	-0.066	23.315	0.013	0.013	0.000	0.000	0.000	0.000
127	A	718	ARG	1	0.742	0.988	21.367	0.213	0.213	0.000	0.000	0.000	0.000
128	A	719	LYS	0	0.073	-0.087	25.543	0.011	0.011	0.000	0.000	0.000	0.000
129	A	719	LYS	1	0.803	1.027	23.763	0.131	0.131	0.000	0.000	0.000	0.000
130	A	720	VAL	0	0.085	-0.099	26.963	0.020	0.020	0.000	0.000	0.000	0.000
131	A	720	VAL	0	-0.088	0.097	25.833	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	721	GLN	0	0.059	-0.111	28.566	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	721	GLN	0	-0.093	0.090	30.851	0.006	0.006	0.000	0.000	0.000	0.000
134	A	722	GLY	0	0.072	-0.084	32.251	0.002	0.002	0.000	0.000	0.000	0.000
135	A	723	VAL	0	0.099	-0.015	28.822	0.000	0.000	0.000	0.000	0.000	0.000
136	A	723	VAL	0	-0.122	0.103	26.883	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	724	PHE	0	0.004	-0.120	30.259	0.010	0.010	0.000	0.000	0.000	0.000
138	A	724	PHE	0	-0.072	0.093	31.695	0.000	0.000	0.000	0.000	0.000	0.000
139	A	725	THR	0	-0.028	-0.108	27.873	0.010	0.010	0.000	0.000	0.000	0.000
140	A	725	THR	0	-0.016	0.067	27.158	0.001	0.001	0.000	0.000	0.000	0.000
141	A	726	VAL	0	0.135	-0.083	23.552	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	726	VAL	0	-0.108	0.099	21.442	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	727	GLU	0	0.025	-0.094	22.075	0.015	0.015	0.000	0.000	0.000	0.000
144	A	727	GLU	-1	-0.927	-0.813	23.214	-0.248	-0.248	0.000	0.000	0.000	0.000
145	A	728	ARG	0	0.163	-0.070	18.024	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	728	ARG	1	0.817	1.035	11.788	0.689	0.689	0.000	0.000	0.000	0.000
147	A	729	LEU	0	0.009	-0.114	18.540	0.045	0.045	0.000	0.000	0.000	0.000
148	A	729	LEU	0	-0.073	0.107	18.542	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	730	SER	0	-0.006	-0.100	17.194	-0.072	-0.072	0.000	0.000	0.000	0.000
150	A	730	SER	0	-0.007	0.080	18.412	0.018	0.018	0.000	0.000	0.000	0.000
151	A	731	ASN	0	-0.069	-0.110	17.037	0.001	0.001	0.000	0.000	0.000	0.000
152	A	731	ASN	0	0.069	0.030	20.216	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:653:THR)