FMO DATABASE

FMODB ID: K2M33

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	OptH
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	-509502.500595
FMO2-HF: Nuclear repulsion	478195.347358
FMO2-HF: Total energy	-31307.153237
FMO2-MP2: Total energy	-31396.699267

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.
-2.058	-0.411	-0.013	-0.91	-0.723	0.004

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 : 0.069 / q_NPA : 0.082

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	-1.009	-0.860	4.205	-3.074	-2.565	0.001	-0.141	-0.369	0.000
5	A	655	PHE	0	0.016	-0.090	3.813	-1.547	-0.339	-0.010	-0.757	-0.440	0.004
6	A	655	PHE	0	-0.084	0.084	5.294	0.514	0.514	0.000	0.000	0.000	0.000
7	A	656	LEU	0	0.146	-0.114	6.417	0.304	0.304	0.000	0.000	0.000	0.000
8	A	656	LEU	0	-0.133	0.104	10.538	0.028	0.028	0.000	0.000	0.000	0.000
9	A	657	ALA	0	0.033	-0.132	10.181	0.105	0.105	0.000	0.000	0.000	0.000
10	A	657	ALA	0	-0.075	0.113	11.339	0.014	0.014	0.000	0.000	0.000	0.000
11	A	658	GLY	0	0.030	-0.096	12.609	0.016	0.016	0.000	0.000	0.000	0.000
12	A	659	ILE	0	0.067	-0.009	16.338	0.016	0.016	0.000	0.000	0.000	0.000
13	A	659	ILE	0	-0.048	0.092	15.797	0.000	0.000	0.000	0.000	0.000	0.000
14	A	660	ARG	0	0.113	-0.080	18.786	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	660	ARG	1	0.845	1.068	22.850	0.257	0.257	0.000	0.000	0.000	0.000
16	A	661	ILE	0	0.104	-0.103	22.563	0.010	0.010	0.000	0.000	0.000	0.000
17	A	661	ILE	0	-0.087	0.090	21.391	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	662	VAL	0	0.032	-0.099	24.993	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	662	VAL	0	-0.074	0.102	27.597	0.002	0.002	0.000	0.000	0.000	0.000
20	A	663	GLY	0	0.012	-0.094	28.773	0.004	0.004	0.000	0.000	0.000	0.000
21	A	664	GLU	0	0.113	0.008	31.242	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	664	GLU	-1	-1.017	-0.854	34.106	-0.115	-0.115	0.000	0.000	0.000	0.000
23	A	665	ASP	0	0.056	-0.146	33.864	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	665	ASP	-1	-1.016	-0.836	34.976	-0.145	-0.145	0.000	0.000	0.000	0.000
25	A	666	LYS	0	0.068	-0.168	35.529	0.007	0.007	0.000	0.000	0.000	0.000
26	A	666	LYS	1	0.934	1.095	37.246	0.101	0.101	0.000	0.000	0.000	0.000
27	A	667	ASN	0	-0.034	-0.061	35.753	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	667	ASN	0	-0.087	0.082	36.639	0.005	0.005	0.000	0.000	0.000	0.000
29	A	668	GLY	0	0.113	-0.054	34.967	0.000	0.000	0.000	0.000	0.000	0.000
30	A	669	MET	0	0.075	-0.051	31.861	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	669	MET	0	-0.088	0.162	29.902	0.000	0.000	0.000	0.000	0.000	0.000
32	A	670	THR	0	0.074	-0.073	29.829	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	670	THR	0	0.006	0.100	30.682	0.002	0.002	0.000	0.000	0.000	0.000
34	A	671	ASN	0	0.127	-0.070	28.719	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	671	ASN	0	-0.092	0.073	31.247	0.001	0.001	0.000	0.000	0.000	0.000
36	A	672	GLN	0	0.053	-0.083	28.459	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	672	GLN	0	-0.077	0.092	28.656	0.003	0.003	0.000	0.000	0.000	0.000
38	A	673	ILE	0	0.018	-0.141	25.861	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	673	ILE	0	-0.031	0.138	24.470	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	674	THR	0	0.046	-0.107	24.139	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	674	THR	0	-0.040	0.082	24.644	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	675	GLY	0	0.020	-0.087	23.661	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	676	VAL	0	0.035	-0.018	23.106	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	676	VAL	0	-0.051	0.100	21.538	0.002	0.002	0.000	0.000	0.000	0.000
45	A	677	ILE	0	0.055	-0.107	19.689	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	677	ILE	0	-0.080	0.097	18.785	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	678	SER	0	-0.015	-0.071	18.769	-0.052	-0.052	0.000	0.000	0.000	0.000
48	A	678	SER	0	-0.067	0.042	21.982	0.015	0.015	0.000	0.000	0.000	0.000
49	A	679	LYS	0	0.078	-0.060	19.399	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	679	LYS	1	0.834	1.039	21.144	0.190	0.190	0.000	0.000	0.000	0.000
51	A	680	PHE	0	0.041	-0.144	16.436	0.043	0.043	0.000	0.000	0.000	0.000
52	A	680	PHE	0	-0.034	0.100	15.367	0.000	0.000	0.000	0.000	0.000	0.000
53	A	681	ASP	0	0.074	-0.060	13.826	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	681	ASP	-1	-1.026	-0.868	12.106	-0.373	-0.373	0.000	0.000	0.000	0.000
55	A	682	THR	0	-0.044	-0.077	11.011	-0.059	-0.059	0.000	0.000	0.000	0.000
56	A	682	THR	0	-0.056	0.002	10.631	0.050	0.050	0.000	0.000	0.000	0.000
57	A	683	ASN	0	0.227	-0.003	10.780	0.149	0.149	0.000	0.000	0.000	0.000
58	A	683	ASN	0	-0.090	0.090	9.683	0.154	0.154	0.000	0.000	0.000	0.000
59	A	684	ILE	0	0.082	-0.112	12.213	-0.168	-0.168	0.000	0.000	0.000	0.000
60	A	684	ILE	0	-0.053	0.126	15.748	0.010	0.010	0.000	0.000	0.000	0.000
61	A	685	ARG	0	0.020	-0.153	14.689	0.023	0.023	0.000	0.000	0.000	0.000
62	A	685	ARG	1	0.839	1.072	12.102	0.923	0.923	0.000	0.000	0.000	0.000
63	A	686	THR	0	0.014	-0.078	15.536	0.055	0.055	0.000	0.000	0.000	0.000
64	A	686	THR	0	0.001	0.054	18.623	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	687	ILE	0	0.057	-0.090	18.959	-0.040	-0.040	0.000	0.000	0.000	0.000
66	A	687	ILE	0	-0.019	0.122	20.100	0.003	0.003	0.000	0.000	0.000	0.000
67	A	688	VAL	0	0.054	-0.101	21.709	0.015	0.015	0.000	0.000	0.000	0.000
68	A	688	VAL	0	-0.099	0.108	23.281	0.000	0.000	0.000	0.000	0.000	0.000
69	A	689	LEU	0	0.113	-0.102	24.868	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	689	LEU	0	-0.084	0.106	26.090	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	690	ASN	0	0.042	-0.099	27.319	0.005	0.005	0.000	0.000	0.000	0.000
72	A	690	ASN	0	-0.153	0.059	30.318	0.012	0.012	0.000	0.000	0.000	0.000
73	A	691	ALA	0	0.176	-0.107	30.968	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	691	ALA	0	-0.068	0.143	33.182	0.000	0.000	0.000	0.000	0.000	0.000
75	A	692	LYS	0	0.079	-0.116	33.766	0.004	0.004	0.000	0.000	0.000	0.000
76	A	692	LYS	1	0.835	1.066	34.958	0.158	0.158	0.000	0.000	0.000	0.000
77	A	693	ASP	0	0.047	-0.109	36.458	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	693	ASP	-1	-0.978	-0.836	37.765	-0.128	-0.128	0.000	0.000	0.000	0.000
79	A	694	GLY	0	0.044	-0.082	38.757	0.004	0.004	0.000	0.000	0.000	0.000
80	A	695	ILE	0	0.033	0.005	34.690	0.003	0.003	0.000	0.000	0.000	0.000
81	A	695	ILE	0	-0.067	0.084	33.032	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	696	PHE	0	0.094	-0.042	31.353	0.003	0.003	0.000	0.000	0.000	0.000
83	A	696	PHE	0	-0.056	0.068	27.321	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	697	THR	0	-0.010	-0.090	28.522	0.002	0.002	0.000	0.000	0.000	0.000
85	A	697	THR	0	-0.054	0.051	28.212	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	698	CYS	0	0.152	-0.086	25.066	0.006	0.006	0.000	0.000	0.000	0.000
87	A	698	CYS	0	-0.134	0.092	23.809	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	699	ASN	0	0.094	-0.057	22.153	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	699	ASN	0	-0.080	0.079	21.918	0.012	0.012	0.000	0.000	0.000	0.000
90	A	700	LEU	0	0.181	-0.092	19.097	0.015	0.015	0.000	0.000	0.000	0.000
91	A	700	LEU	0	-0.156	0.102	17.026	0.004	0.004	0.000	0.000	0.000	0.000
92	A	701	MET	0	0.117	-0.089	15.734	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	701	MET	0	-0.126	0.107	15.001	0.019	0.019	0.000	0.000	0.000	0.000
94	A	702	ILE	0	0.045	-0.111	13.017	0.053	0.053	0.000	0.000	0.000	0.000
95	A	702	ILE	0	-0.030	0.092	12.152	0.016	0.016	0.000	0.000	0.000	0.000
96	A	703	PHE	0	0.091	-0.049	8.810	0.017	0.017	0.000	0.000	0.000	0.000
97	A	703	PHE	0	-0.078	0.077	7.679	0.087	0.087	0.000	0.000	0.000	0.000
98	A	704	VAL	0	0.076	-0.099	8.028	0.204	0.204	0.000	0.000	0.000	0.000
99	A	704	VAL	0	-0.094	0.086	8.826	0.109	0.109	0.000	0.000	0.000	0.000
100	A	705	LYS	0	0.249	-0.028	4.765	-0.835	-0.881	-0.002	-0.007	0.055	0.000
101	A	705	LYS	1	0.844	1.050	4.952	0.096	0.096	0.000	0.000	0.000	0.000
102	A	706	ASN	0	0.041	-0.073	4.813	-0.605	-0.629	-0.002	-0.005	0.031	0.000
103	A	706	ASN	0	-0.021	0.077	6.225	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	707	THR	0	0.057	-0.067	7.251	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	707	THR	0	0.002	0.076	10.568	-0.069	-0.069	0.000	0.000	0.000	0.000
106	A	708	ASP	0	0.162	-0.077	10.698	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	708	ASP	-1	-0.980	-0.825	11.549	-0.041	-0.041	0.000	0.000	0.000	0.000
108	A	709	LYS	0	0.113	-0.103	10.557	0.073	0.073	0.000	0.000	0.000	0.000
109	A	709	LYS	1	0.818	1.066	9.902	0.570	0.570	0.000	0.000	0.000	0.000
110	A	710	LEU	0	0.125	-0.087	11.482	0.046	0.046	0.000	0.000	0.000	0.000
111	A	710	LEU	0	-0.081	0.109	11.688	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	711	THR	0	-0.025	-0.110	13.151	0.016	0.016	0.000	0.000	0.000	0.000
113	A	711	THR	0	-0.003	0.096	14.702	0.008	0.008	0.000	0.000	0.000	0.000
114	A	712	THR	0	0.038	-0.069	15.403	0.028	0.028	0.000	0.000	0.000	0.000
115	A	712	THR	0	-0.053	0.041	14.682	0.013	0.013	0.000	0.000	0.000	0.000
116	A	713	LEU	0	0.018	-0.117	15.679	0.059	0.059	0.000	0.000	0.000	0.000
117	A	713	LEU	0	-0.082	0.103	12.877	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	714	MET	0	0.101	-0.100	17.014	0.022	0.022	0.000	0.000	0.000	0.000
119	A	714	MET	0	-0.119	0.092	16.445	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	715	ASP	0	0.132	-0.093	19.290	0.018	0.018	0.000	0.000	0.000	0.000
121	A	715	ASP	-1	-0.984	-0.838	20.289	-0.191	-0.191	0.000	0.000	0.000	0.000
122	A	716	LYS	0	-0.024	-0.138	20.337	0.031	0.031	0.000	0.000	0.000	0.000
123	A	716	LYS	1	0.894	1.070	19.785	0.193	0.193	0.000	0.000	0.000	0.000
124	A	717	LEU	0	0.061	-0.111	21.411	0.026	0.026	0.000	0.000	0.000	0.000
125	A	717	LEU	0	-0.067	0.109	19.839	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	718	ARG	0	0.137	-0.050	23.209	0.012	0.012	0.000	0.000	0.000	0.000
127	A	718	ARG	1	0.769	1.015	21.298	0.220	0.220	0.000	0.000	0.000	0.000
128	A	719	LYS	0	0.024	-0.092	25.091	0.012	0.012	0.000	0.000	0.000	0.000
129	A	719	LYS	1	0.857	1.049	23.567	0.132	0.132	0.000	0.000	0.000	0.000
130	A	720	VAL	0	0.090	-0.103	26.805	0.018	0.018	0.000	0.000	0.000	0.000
131	A	720	VAL	0	-0.086	0.099	25.847	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	721	GLN	0	0.046	-0.106	28.444	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	721	GLN	0	-0.061	0.112	31.809	0.004	0.004	0.000	0.000	0.000	0.000
134	A	722	GLY	0	0.085	-0.068	32.136	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	723	VAL	0	0.091	-0.025	28.488	0.000	0.000	0.000	0.000	0.000	0.000
136	A	723	VAL	0	-0.103	0.102	26.562	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	724	PHE	0	0.045	-0.100	29.948	0.008	0.008	0.000	0.000	0.000	0.000
138	A	724	PHE	0	-0.102	0.084	31.260	0.000	0.000	0.000	0.000	0.000	0.000
139	A	725	THR	0	-0.016	-0.113	27.710	0.010	0.010	0.000	0.000	0.000	0.000
140	A	725	THR	0	-0.001	0.083	27.225	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	726	VAL	0	0.129	-0.065	23.432	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	726	VAL	0	-0.099	0.096	21.332	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	727	GLU	0	-0.019	-0.131	21.815	0.015	0.015	0.000	0.000	0.000	0.000
144	A	727	GLU	-1	-0.972	-0.832	22.476	-0.250	-0.250	0.000	0.000	0.000	0.000
145	A	728	ARG	0	0.198	-0.080	17.683	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	728	ARG	1	0.846	1.066	11.771	0.668	0.668	0.000	0.000	0.000	0.000
147	A	729	LEU	0	-0.011	-0.143	18.159	0.047	0.047	0.000	0.000	0.000	0.000
148	A	729	LEU	0	-0.079	0.117	18.566	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	730	SER	0	0.000	-0.070	17.052	-0.079	-0.079	0.000	0.000	0.000	0.000
150	A	730	SER	0	-0.015	0.061	18.132	0.011	0.011	0.000	0.000	0.000	0.000
151	A	731	ASN	0	-0.098	-0.134	16.303	0.001	0.001	0.000	0.000	0.000	0.000
152	A	731	ASN	0	0.086	0.055	19.836	0.010	0.010	0.000	0.000	0.000	0.000

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