FMO DATABASE

FMODB ID: 7M74K

Calculation Name: 1G3J-B-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: B

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	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	76
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-111062.437898
FMO2-HF: Nuclear repulsion	95508.712156
FMO2-HF: Total energy	-15553.725742
FMO2-MP2: Total energy	-15599.070341

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(B:2:PRO)

Summations of interaction energy for fragment #1(B: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.
-1.907	0.981	0.038	-1.376	-1.548	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.030

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].
3	B	3	GLN	0	-0.067	0.097	3.648	0.566	1.546	0.045	-0.445	-0.579	-0.002
4	B	4	LEU	0	0.137	-0.115	3.614	-1.463	0.445	-0.007	-0.931	-0.969	0.001
5	B	4	LEU	0	-0.094	0.134	6.631	-0.052	-0.052	0.000	0.000	0.000	0.000
6	B	5	ASN	0	0.057	-0.062	5.969	0.356	0.356	0.000	0.000	0.000	0.000
7	B	5	ASN	0	-0.099	0.061	6.842	0.139	0.139	0.000	0.000	0.000	0.000
8	B	6	SER	0	-0.006	-0.102	7.659	0.205	0.205	0.000	0.000	0.000	0.000
9	B	6	SER	0	-0.037	0.071	10.811	0.039	0.039	0.000	0.000	0.000	0.000
10	B	7	GLY	0	0.084	-0.048	10.360	-0.192	-0.192	0.000	0.000	0.000	0.000
11	B	8	GLY	0	-0.047	-0.026	11.612	-0.044	-0.044	0.000	0.000	0.000	0.000
12	B	9	GLY	0	0.027	0.005	12.298	0.125	0.125	0.000	0.000	0.000	0.000
13	B	10	ASP	0	0.034	0.016	13.443	-0.142	-0.142	0.000	0.000	0.000	0.000
14	B	10	ASP	-1	-0.939	-0.867	14.651	-0.395	-0.395	0.000	0.000	0.000	0.000
15	B	11	GLU	0	0.161	-0.073	15.805	0.003	0.003	0.000	0.000	0.000	0.000
16	B	11	GLU	-1	-1.081	-0.881	18.254	-0.345	-0.345	0.000	0.000	0.000	0.000
17	B	12	LEU	0	-0.060	-0.156	18.963	0.033	0.033	0.000	0.000	0.000	0.000
18	B	12	LEU	0	-0.091	0.100	20.221	0.012	0.012	0.000	0.000	0.000	0.000
19	B	13	GLY	0	-0.017	-0.118	19.364	0.029	0.029	0.000	0.000	0.000	0.000
20	B	14	ALA	0	0.107	-0.011	17.376	-0.049	-0.049	0.000	0.000	0.000	0.000
21	B	14	ALA	0	-0.089	0.100	18.093	0.004	0.004	0.000	0.000	0.000	0.000
22	B	15	ASN	0	0.108	-0.075	15.673	0.058	0.058	0.000	0.000	0.000	0.000
23	B	15	ASN	0	-0.177	0.034	13.223	0.063	0.063	0.000	0.000	0.000	0.000
24	B	16	ASP	0	0.183	-0.092	17.077	-0.023	-0.023	0.000	0.000	0.000	0.000
25	B	16	ASP	-1	-1.047	-0.855	20.255	-0.274	-0.274	0.000	0.000	0.000	0.000
26	B	17	GLU	0	-0.045	-0.182	17.776	-0.022	-0.022	0.000	0.000	0.000	0.000
27	B	17	GLU	-1	-0.945	-0.803	15.750	-0.560	-0.560	0.000	0.000	0.000	0.000
28	B	18	LEU	0	0.037	-0.113	18.796	0.024	0.024	0.000	0.000	0.000	0.000
29	B	18	LEU	0	-0.111	0.080	19.985	0.005	0.005	0.000	0.000	0.000	0.000
30	B	19	ILE	0	0.111	-0.118	19.890	-0.028	-0.028	0.000	0.000	0.000	0.000
31	B	19	ILE	0	-0.046	0.150	22.292	0.001	0.001	0.000	0.000	0.000	0.000
32	B	20	ARG	0	-0.007	-0.117	21.609	0.019	0.019	0.000	0.000	0.000	0.000
33	B	20	ARG	1	0.836	1.046	19.388	0.194	0.194	0.000	0.000	0.000	0.000
34	B	21	PHE	0	0.123	-0.097	23.030	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	21	PHE	0	-0.035	0.121	26.957	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	22	LYS	0	0.016	-0.083	26.702	0.004	0.004	0.000	0.000	0.000	0.000
37	B	22	LYS	1	0.846	1.018	23.279	0.142	0.142	0.000	0.000	0.000	0.000
38	B	23	ASP	0	0.097	-0.119	28.418	0.002	0.002	0.000	0.000	0.000	0.000
39	B	23	ASP	-1	-0.990	-0.844	30.949	-0.095	-0.095	0.000	0.000	0.000	0.000
40	B	24	GLU	0	0.081	-0.106	31.527	0.000	0.000	0.000	0.000	0.000	0.000
41	B	24	GLU	-1	-1.065	-0.881	33.521	-0.055	-0.055	0.000	0.000	0.000	0.000
42	B	25	GLY	0	-0.033	-0.130	34.277	0.003	0.003	0.000	0.000	0.000	0.000
43	B	26	GLU	0	0.054	0.012	36.151	0.000	0.000	0.000	0.000	0.000	0.000
44	B	26	GLU	-1	-1.048	-0.864	39.383	-0.066	-0.066	0.000	0.000	0.000	0.000
45	B	27	GLN	0	0.166	-0.076	39.875	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	27	GLN	0	-0.091	0.095	41.181	0.000	0.000	0.000	0.000	0.000	0.000
47	B	28	GLU	0	0.059	-0.103	42.421	0.000	0.000	0.000	0.000	0.000	0.000
48	B	28	GLU	-1	-1.046	-0.865	44.795	-0.047	-0.047	0.000	0.000	0.000	0.000
49	B	29	GLU	0	-0.133	-0.196	45.519	0.002	0.002	0.000	0.000	0.000	0.000
50	B	29	GLU	-1	-0.914	-0.933	43.207	-0.037	-0.037	0.000	0.000	0.000	0.000
51	B	40	ASP	0	0.080	-0.003	53.182	0.000	0.000	0.000	0.000	0.000	0.000
52	B	40	ASP	-1	-0.999	-0.860	54.385	-0.034	-0.034	0.000	0.000	0.000	0.000
53	B	41	LEU	0	0.111	-0.133	54.648	0.000	0.000	0.000	0.000	0.000	0.000
54	B	41	LEU	0	-0.070	0.124	51.573	0.000	0.000	0.000	0.000	0.000	0.000
55	B	42	ALA	0	0.053	-0.110	55.724	0.001	0.001	0.000	0.000	0.000	0.000
56	B	42	ALA	0	-0.046	0.116	58.632	0.000	0.000	0.000	0.000	0.000	0.000
57	B	43	ASP	0	0.086	-0.136	58.902	0.002	0.002	0.000	0.000	0.000	0.000
58	B	43	ASP	-1	-0.963	-0.824	60.231	-0.025	-0.025	0.000	0.000	0.000	0.000
59	B	44	VAL	0	0.077	-0.079	57.614	0.001	0.001	0.000	0.000	0.000	0.000
60	B	44	VAL	0	-0.053	0.100	56.131	0.000	0.000	0.000	0.000	0.000	0.000
61	B	45	LYS	0	0.096	-0.052	59.004	0.001	0.001	0.000	0.000	0.000	0.000
62	B	45	LYS	1	0.823	1.027	55.881	0.024	0.024	0.000	0.000	0.000	0.000
63	B	46	SER	0	0.075	-0.072	59.821	0.001	0.001	0.000	0.000	0.000	0.000
64	B	46	SER	0	-0.042	0.060	63.655	0.000	0.000	0.000	0.000	0.000	0.000
65	B	47	SER	0	0.042	-0.081	62.804	0.001	0.001	0.000	0.000	0.000	0.000
66	B	47	SER	0	-0.052	0.060	62.132	0.000	0.000	0.000	0.000	0.000	0.000
67	B	48	LEU	0	0.128	-0.072	61.133	0.001	0.001	0.000	0.000	0.000	0.000
68	B	48	LEU	0	-0.133	0.091	58.607	0.000	0.000	0.000	0.000	0.000	0.000
69	B	49	VAL	0	0.048	-0.099	62.561	0.001	0.001	0.000	0.000	0.000	0.000
70	B	49	VAL	0	-0.113	0.083	62.416	0.000	0.000	0.000	0.000	0.000	0.000
71	B	50	ASN	0	0.036	-0.069	64.807	0.001	0.001	0.000	0.000	0.000	0.000
72	B	50	ASN	0	-0.149	0.036	67.065	0.001	0.001	0.000	0.000	0.000	0.000
73	B	51	GLU	0	0.040	-0.145	67.801	0.000	0.000	0.000	0.000	0.000	0.000
74	B	51	GLU	-1	-0.952	-0.839	65.401	-0.017	-0.017	0.000	0.000	0.000	0.000
75	B	52	SER	0	-0.231	-0.200	67.714	0.001	0.001	0.000	0.000	0.000	0.000
76	B	52	SER	0	0.107	0.078	66.578	0.000	0.000	0.000	0.000	0.000	0.000

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