FMO DATABASE

FMODB ID: 37RGL

Calculation Name: 1G3J-D-Xray540

Preferred Name: Catenin beta-1

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1G3J

Chain ID: D

ChEMBL ID: CHEMBL5866

UniProt ID: P35222

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	63
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-83045.799654
FMO2-HF: Nuclear repulsion	70357.205188
FMO2-HF: Total energy	-12688.594466
FMO2-MP2: Total energy	-12725.718783

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(D:2:PRO)

Summations of interaction energy for fragment #1(D:2:PRO)

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.
-0.849	2.17	-0.013	-1.436	-1.572	0.001

Interaction energy analysis for fragmet #1(D:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.029

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

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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].
3	D	3	GLN	0	-0.061	0.102	3.357	-1.127	-0.291	0.012	-0.236	-0.613	0.000
4	D	4	LEU	0	0.085	-0.110	3.860	0.712	2.895	-0.025	-1.200	-0.959	0.001
5	D	4	LEU	0	-0.075	0.129	7.444	-0.044	-0.044	0.000	0.000	0.000	0.000
6	D	5	ASN	0	0.059	-0.085	7.026	-0.116	-0.116	0.000	0.000	0.000	0.000
7	D	5	ASN	0	-0.125	0.045	6.517	0.068	0.068	0.000	0.000	0.000	0.000
8	D	6	SER	0	-0.006	-0.084	8.983	-0.094	-0.094	0.000	0.000	0.000	0.000
9	D	6	SER	0	-0.044	0.071	12.967	0.023	0.023	0.000	0.000	0.000	0.000
10	D	7	GLY	0	0.039	-0.080	11.671	0.001	0.001	0.000	0.000	0.000	0.000
11	D	8	GLY	0	-0.027	-0.019	12.580	-0.014	-0.014	0.000	0.000	0.000	0.000
12	D	9	GLY	0	0.001	-0.006	13.472	0.033	0.033	0.000	0.000	0.000	0.000
13	D	10	ASP	0	0.013	0.012	14.335	-0.056	-0.056	0.000	0.000	0.000	0.000
14	D	10	ASP	-1	-0.899	-0.832	15.813	-0.135	-0.135	0.000	0.000	0.000	0.000
15	D	11	GLU	0	0.057	-0.131	16.857	0.022	0.022	0.000	0.000	0.000	0.000
16	D	11	GLU	-1	-0.983	-0.851	18.257	-0.196	-0.196	0.000	0.000	0.000	0.000
17	D	12	LEU	0	-0.050	-0.149	20.235	0.012	0.012	0.000	0.000	0.000	0.000
18	D	12	LEU	0	-0.073	0.102	21.238	0.003	0.003	0.000	0.000	0.000	0.000
19	D	13	GLY	0	-0.024	-0.117	20.229	0.017	0.017	0.000	0.000	0.000	0.000
20	D	14	ALA	0	0.119	0.014	17.994	-0.022	-0.022	0.000	0.000	0.000	0.000
21	D	14	ALA	0	-0.093	0.090	18.810	0.003	0.003	0.000	0.000	0.000	0.000
22	D	15	ASN	0	0.079	-0.081	16.651	-0.004	-0.004	0.000	0.000	0.000	0.000
23	D	15	ASN	0	-0.165	0.030	13.921	-0.014	-0.014	0.000	0.000	0.000	0.000
24	D	16	ASP	0	0.130	-0.095	18.014	0.013	0.013	0.000	0.000	0.000	0.000
25	D	16	ASP	-1	-1.022	-0.851	21.185	0.009	0.009	0.000	0.000	0.000	0.000
26	D	17	GLU	0	0.004	-0.128	19.065	0.007	0.007	0.000	0.000	0.000	0.000
27	D	17	GLU	-1	-0.907	-0.815	16.103	0.170	0.170	0.000	0.000	0.000	0.000
28	D	18	LEU	0	0.033	-0.123	20.032	-0.013	-0.013	0.000	0.000	0.000	0.000
29	D	18	LEU	0	-0.104	0.090	21.410	0.002	0.002	0.000	0.000	0.000	0.000
30	D	19	ILE	0	0.127	-0.109	21.568	0.022	0.022	0.000	0.000	0.000	0.000
31	D	19	ILE	0	-0.060	0.136	23.465	0.000	0.000	0.000	0.000	0.000	0.000
32	D	20	ARG	0	0.062	-0.065	22.887	-0.014	-0.014	0.000	0.000	0.000	0.000
33	D	20	ARG	1	0.831	1.036	19.040	-0.144	-0.144	0.000	0.000	0.000	0.000
34	D	21	PHE	0	0.107	-0.116	24.317	0.011	0.011	0.000	0.000	0.000	0.000
35	D	21	PHE	0	-0.051	0.099	28.377	-0.001	-0.001	0.000	0.000	0.000	0.000
36	D	22	LYS	0	-0.040	-0.093	27.827	-0.002	-0.002	0.000	0.000	0.000	0.000
37	D	22	LYS	1	0.862	1.034	23.947	-0.127	-0.127	0.000	0.000	0.000	0.000
38	D	23	ASP	0	0.158	-0.081	29.209	0.005	0.005	0.000	0.000	0.000	0.000
39	D	23	ASP	-1	-0.971	-0.843	32.424	0.062	0.062	0.000	0.000	0.000	0.000
40	D	24	GLU	0	-0.156	-0.166	32.573	-0.003	-0.003	0.000	0.000	0.000	0.000
41	D	24	GLU	-1	-0.886	-0.931	34.130	0.066	0.066	0.000	0.000	0.000	0.000
42	D	40	ASP	0	0.207	0.065	54.905	0.000	0.000	0.000	0.000	0.000	0.000
43	D	40	ASP	-1	-1.004	-0.876	53.218	0.027	0.027	0.000	0.000	0.000	0.000
44	D	41	LEU	0	-0.004	-0.143	54.875	-0.001	-0.001	0.000	0.000	0.000	0.000
45	D	41	LEU	0	-0.083	0.096	51.942	0.000	0.000	0.000	0.000	0.000	0.000
46	D	42	ALA	0	0.060	-0.122	56.235	0.000	0.000	0.000	0.000	0.000	0.000
47	D	42	ALA	0	-0.034	0.117	59.403	0.000	0.000	0.000	0.000	0.000	0.000
48	D	43	ASP	0	0.073	-0.122	59.633	0.000	0.000	0.000	0.000	0.000	0.000
49	D	43	ASP	-1	-0.889	-0.795	60.541	0.019	0.019	0.000	0.000	0.000	0.000
50	D	44	VAL	0	0.061	-0.081	58.186	-0.001	-0.001	0.000	0.000	0.000	0.000
51	D	44	VAL	0	-0.067	0.101	56.681	0.000	0.000	0.000	0.000	0.000	0.000
52	D	45	LYS	0	0.111	-0.077	59.278	-0.001	-0.001	0.000	0.000	0.000	0.000
53	D	45	LYS	1	0.847	1.042	56.055	-0.024	-0.024	0.000	0.000	0.000	0.000
54	D	46	SER	0	0.027	-0.083	60.251	0.000	0.000	0.000	0.000	0.000	0.000
55	D	46	SER	0	-0.056	0.065	63.171	0.000	0.000	0.000	0.000	0.000	0.000
56	D	47	SER	0	0.040	-0.103	63.344	-0.001	-0.001	0.000	0.000	0.000	0.000
57	D	47	SER	0	-0.037	0.064	62.838	0.000	0.000	0.000	0.000	0.000	0.000
58	D	48	LEU	0	0.064	-0.073	61.458	-0.001	-0.001	0.000	0.000	0.000	0.000
59	D	48	LEU	0	-0.134	0.088	58.839	0.000	0.000	0.000	0.000	0.000	0.000
60	D	49	VAL	0	-0.024	-0.124	62.882	0.000	0.000	0.000	0.000	0.000	0.000
61	D	49	VAL	0	-0.088	0.097	63.259	0.000	0.000	0.000	0.000	0.000	0.000
62	D	50	ASN	0	-0.052	-0.122	65.760	-0.001	-0.001	0.000	0.000	0.000	0.000
63	D	50	ASN	0	-0.018	-0.014	66.865	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:2:PRO)