FMO DATABASE

FMODB ID: J2GK9

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	OptHSide
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	-83085.848589
FMO2-HF: Nuclear repulsion	70397.329041
FMO2-HF: Total energy	-12688.519548
FMO2-MP2: Total energy	-12725.656982

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.
-1.252	2.147	-0.007	-1.584	-1.808	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 : -0.019 / 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	-0.064	0.105	3.218	-1.254	-0.319	0.027	-0.267	-0.695	0.000
4	D	4	LEU	0	0.070	-0.106	3.795	0.435	2.899	-0.034	-1.317	-1.113	0.001
5	D	4	LEU	0	-0.071	0.123	6.815	-0.050	-0.050	0.000	0.000	0.000	0.000
6	D	5	ASN	0	0.087	-0.062	6.811	-0.118	-0.118	0.000	0.000	0.000	0.000
7	D	5	ASN	0	-0.151	0.029	6.462	0.000	0.000	0.000	0.000	0.000	0.000
8	D	6	SER	0	0.035	-0.066	8.878	-0.129	-0.129	0.000	0.000	0.000	0.000
9	D	6	SER	0	-0.057	0.063	12.940	0.026	0.026	0.000	0.000	0.000	0.000
10	D	7	GLY	0	0.004	-0.106	11.269	0.025	0.025	0.000	0.000	0.000	0.000
11	D	8	GLY	0	-0.024	-0.021	12.147	-0.014	-0.014	0.000	0.000	0.000	0.000
12	D	9	GLY	0	0.007	-0.009	12.874	0.029	0.029	0.000	0.000	0.000	0.000
13	D	10	ASP	0	0.037	0.015	14.249	-0.048	-0.048	0.000	0.000	0.000	0.000
14	D	10	ASP	-1	-0.909	-0.823	15.547	-0.114	-0.114	0.000	0.000	0.000	0.000
15	D	11	GLU	0	0.056	-0.120	16.745	0.021	0.021	0.000	0.000	0.000	0.000
16	D	11	GLU	-1	-0.976	-0.849	17.963	-0.173	-0.173	0.000	0.000	0.000	0.000
17	D	12	LEU	0	-0.068	-0.151	19.861	0.010	0.010	0.000	0.000	0.000	0.000
18	D	12	LEU	0	-0.082	0.097	21.007	0.002	0.002	0.000	0.000	0.000	0.000
19	D	13	GLY	0	-0.018	-0.125	20.223	0.015	0.015	0.000	0.000	0.000	0.000
20	D	14	ALA	0	0.106	0.006	17.832	-0.016	-0.016	0.000	0.000	0.000	0.000
21	D	14	ALA	0	-0.099	0.084	18.625	0.003	0.003	0.000	0.000	0.000	0.000
22	D	15	ASN	0	0.093	-0.092	16.519	-0.006	-0.006	0.000	0.000	0.000	0.000
23	D	15	ASN	0	-0.151	0.039	13.789	-0.019	-0.019	0.000	0.000	0.000	0.000
24	D	16	ASP	0	0.146	-0.082	17.888	0.014	0.014	0.000	0.000	0.000	0.000
25	D	16	ASP	-1	-1.032	-0.852	21.053	0.020	0.020	0.000	0.000	0.000	0.000
26	D	17	GLU	0	-0.018	-0.153	18.868	0.006	0.006	0.000	0.000	0.000	0.000
27	D	17	GLU	-1	-0.889	-0.794	15.775	0.194	0.194	0.000	0.000	0.000	0.000
28	D	18	LEU	0	0.040	-0.107	19.872	-0.011	-0.011	0.000	0.000	0.000	0.000
29	D	18	LEU	0	-0.105	0.079	21.034	0.002	0.002	0.000	0.000	0.000	0.000
30	D	19	ILE	0	0.109	-0.110	21.038	0.021	0.021	0.000	0.000	0.000	0.000
31	D	19	ILE	0	-0.053	0.146	23.062	0.000	0.000	0.000	0.000	0.000	0.000
32	D	20	ARG	0	0.021	-0.084	22.814	-0.012	-0.012	0.000	0.000	0.000	0.000
33	D	20	ARG	1	0.822	1.035	18.773	-0.141	-0.141	0.000	0.000	0.000	0.000
34	D	21	PHE	0	0.144	-0.108	24.098	0.009	0.009	0.000	0.000	0.000	0.000
35	D	21	PHE	0	-0.051	0.106	27.948	0.000	0.000	0.000	0.000	0.000	0.000
36	D	22	LYS	0	-0.018	-0.098	27.688	-0.003	-0.003	0.000	0.000	0.000	0.000
37	D	22	LYS	1	0.852	1.034	24.001	-0.117	-0.117	0.000	0.000	0.000	0.000
38	D	23	ASP	0	0.125	-0.098	29.031	0.005	0.005	0.000	0.000	0.000	0.000
39	D	23	ASP	-1	-1.009	-0.848	31.957	0.062	0.062	0.000	0.000	0.000	0.000
40	D	24	GLU	0	-0.064	-0.137	32.409	-0.005	-0.005	0.000	0.000	0.000	0.000
41	D	24	GLU	-1	-0.900	-0.931	33.785	0.062	0.062	0.000	0.000	0.000	0.000
42	D	40	ASP	0	0.116	0.029	54.092	0.000	0.000	0.000	0.000	0.000	0.000
43	D	40	ASP	-1	-1.004	-0.875	52.611	0.026	0.026	0.000	0.000	0.000	0.000
44	D	41	LEU	0	0.080	-0.126	54.912	-0.001	-0.001	0.000	0.000	0.000	0.000
45	D	41	LEU	0	-0.078	0.107	51.583	0.000	0.000	0.000	0.000	0.000	0.000
46	D	42	ALA	0	0.046	-0.124	56.011	0.000	0.000	0.000	0.000	0.000	0.000
47	D	42	ALA	0	-0.042	0.113	59.328	0.000	0.000	0.000	0.000	0.000	0.000
48	D	43	ASP	0	0.065	-0.131	59.403	0.000	0.000	0.000	0.000	0.000	0.000
49	D	43	ASP	-1	-0.921	-0.811	60.004	0.018	0.018	0.000	0.000	0.000	0.000
50	D	44	VAL	0	0.053	-0.095	57.733	-0.001	-0.001	0.000	0.000	0.000	0.000
51	D	44	VAL	0	-0.066	0.102	56.117	0.000	0.000	0.000	0.000	0.000	0.000
52	D	45	LYS	0	0.118	-0.066	59.067	-0.001	-0.001	0.000	0.000	0.000	0.000
53	D	45	LYS	1	0.851	1.038	56.244	-0.022	-0.022	0.000	0.000	0.000	0.000
54	D	46	SER	0	0.038	-0.051	60.103	0.000	0.000	0.000	0.000	0.000	0.000
55	D	46	SER	0	-0.028	0.061	63.755	0.000	0.000	0.000	0.000	0.000	0.000
56	D	47	SER	0	0.013	-0.106	63.315	0.000	0.000	0.000	0.000	0.000	0.000
57	D	47	SER	0	-0.028	0.065	62.808	0.000	0.000	0.000	0.000	0.000	0.000
58	D	48	LEU	0	0.079	-0.060	61.378	-0.001	-0.001	0.000	0.000	0.000	0.000
59	D	48	LEU	0	-0.137	0.080	58.846	0.000	0.000	0.000	0.000	0.000	0.000
60	D	49	VAL	0	0.007	-0.106	62.803	0.000	0.000	0.000	0.000	0.000	0.000
61	D	49	VAL	0	-0.136	0.074	62.943	0.000	0.000	0.000	0.000	0.000	0.000
62	D	50	ASN	0	-0.020	-0.111	65.335	-0.001	-0.001	0.000	0.000	0.000	0.000
63	D	50	ASN	0	-0.008	-0.009	67.782	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)