FMO DATABASE

FMODB ID: 9M9Q2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-110907.464227
FMO2-HF: Nuclear repulsion	95353.127347
FMO2-HF: Total energy	-15554.33688
FMO2-MP2: Total energy	-15599.657856

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.
-2.367	0.454	0.02	-1.356	-1.486	-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 : -0.015 / 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	-0.061	0.097	3.663	0.396	1.199	0.025	-0.359	-0.470	-0.001
4	B	4	LEU	0	0.122	-0.096	3.571	-1.663	0.355	-0.005	-0.997	-1.016	0.000
5	B	4	LEU	0	-0.086	0.128	6.417	-0.051	-0.051	0.000	0.000	0.000	0.000
6	B	5	ASN	0	0.054	-0.069	5.953	0.365	0.365	0.000	0.000	0.000	0.000
7	B	5	ASN	0	-0.102	0.058	6.824	0.116	0.116	0.000	0.000	0.000	0.000
8	B	6	SER	0	-0.012	-0.108	7.608	0.209	0.209	0.000	0.000	0.000	0.000
9	B	6	SER	0	-0.045	0.070	10.652	0.039	0.039	0.000	0.000	0.000	0.000
10	B	7	GLY	0	0.040	-0.066	10.345	-0.202	-0.202	0.000	0.000	0.000	0.000
11	B	8	GLY	0	-0.033	-0.021	11.610	-0.045	-0.045	0.000	0.000	0.000	0.000
12	B	9	GLY	0	0.023	0.004	12.301	0.132	0.132	0.000	0.000	0.000	0.000
13	B	10	ASP	0	0.043	0.024	13.436	-0.144	-0.144	0.000	0.000	0.000	0.000
14	B	10	ASP	-1	-0.949	-0.867	14.571	-0.406	-0.406	0.000	0.000	0.000	0.000
15	B	11	GLU	0	0.145	-0.082	15.795	0.002	0.002	0.000	0.000	0.000	0.000
16	B	11	GLU	-1	-1.070	-0.882	18.401	-0.350	-0.350	0.000	0.000	0.000	0.000
17	B	12	LEU	0	-0.054	-0.145	18.961	0.034	0.034	0.000	0.000	0.000	0.000
18	B	12	LEU	0	-0.088	0.094	20.140	0.012	0.012	0.000	0.000	0.000	0.000
19	B	13	GLY	0	-0.014	-0.117	19.375	0.030	0.030	0.000	0.000	0.000	0.000
20	B	14	ALA	0	0.104	0.005	17.381	-0.051	-0.051	0.000	0.000	0.000	0.000
21	B	14	ALA	0	-0.095	0.088	18.109	0.004	0.004	0.000	0.000	0.000	0.000
22	B	15	ASN	0	0.099	-0.090	15.647	0.061	0.061	0.000	0.000	0.000	0.000
23	B	15	ASN	0	-0.175	0.036	13.175	0.062	0.062	0.000	0.000	0.000	0.000
24	B	16	ASP	0	0.148	-0.086	17.061	-0.023	-0.023	0.000	0.000	0.000	0.000
25	B	16	ASP	-1	-1.031	-0.858	20.284	-0.282	-0.282	0.000	0.000	0.000	0.000
26	B	17	GLU	0	-0.015	-0.157	17.743	-0.023	-0.023	0.000	0.000	0.000	0.000
27	B	17	GLU	-1	-0.890	-0.800	14.805	-0.608	-0.608	0.000	0.000	0.000	0.000
28	B	18	LEU	0	0.041	-0.103	18.760	0.025	0.025	0.000	0.000	0.000	0.000
29	B	18	LEU	0	-0.111	0.073	19.952	0.005	0.005	0.000	0.000	0.000	0.000
30	B	19	ILE	0	0.116	-0.113	19.846	-0.028	-0.028	0.000	0.000	0.000	0.000
31	B	19	ILE	0	-0.054	0.147	22.052	0.001	0.001	0.000	0.000	0.000	0.000
32	B	20	ARG	0	-0.009	-0.114	21.553	0.020	0.020	0.000	0.000	0.000	0.000
33	B	20	ARG	1	0.840	1.043	19.541	0.196	0.196	0.000	0.000	0.000	0.000
34	B	21	PHE	0	0.121	-0.103	22.978	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	21	PHE	0	-0.038	0.118	26.755	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	22	LYS	0	0.038	-0.069	26.652	0.004	0.004	0.000	0.000	0.000	0.000
37	B	22	LYS	1	0.824	1.020	23.212	0.150	0.150	0.000	0.000	0.000	0.000
38	B	23	ASP	0	0.110	-0.124	28.362	0.003	0.003	0.000	0.000	0.000	0.000
39	B	23	ASP	-1	-1.002	-0.845	30.813	-0.101	-0.101	0.000	0.000	0.000	0.000
40	B	24	GLU	0	0.082	-0.100	31.475	0.000	0.000	0.000	0.000	0.000	0.000
41	B	24	GLU	-1	-1.071	-0.887	33.449	-0.057	-0.057	0.000	0.000	0.000	0.000
42	B	25	GLY	0	-0.031	-0.142	34.239	0.003	0.003	0.000	0.000	0.000	0.000
43	B	26	GLU	0	0.035	0.034	36.101	0.000	0.000	0.000	0.000	0.000	0.000
44	B	26	GLU	-1	-1.040	-0.875	39.262	-0.068	-0.068	0.000	0.000	0.000	0.000
45	B	27	GLN	0	0.216	-0.063	39.825	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	27	GLN	0	-0.187	0.048	40.926	0.000	0.000	0.000	0.000	0.000	0.000
47	B	28	GLU	0	0.064	-0.115	42.366	0.001	0.001	0.000	0.000	0.000	0.000
48	B	28	GLU	-1	-1.040	-0.864	44.719	-0.049	-0.049	0.000	0.000	0.000	0.000
49	B	29	GLU	0	-0.149	-0.198	45.475	0.002	0.002	0.000	0.000	0.000	0.000
50	B	29	GLU	-1	-0.845	-0.895	43.648	-0.038	-0.038	0.000	0.000	0.000	0.000
51	B	40	ASP	0	0.081	-0.014	53.121	0.000	0.000	0.000	0.000	0.000	0.000
52	B	40	ASP	-1	-0.997	-0.843	54.382	-0.036	-0.036	0.000	0.000	0.000	0.000
53	B	41	LEU	0	0.101	-0.120	54.612	0.000	0.000	0.000	0.000	0.000	0.000
54	B	41	LEU	0	-0.068	0.111	51.387	0.000	0.000	0.000	0.000	0.000	0.000
55	B	42	ALA	0	0.046	-0.102	55.664	0.002	0.002	0.000	0.000	0.000	0.000
56	B	42	ALA	0	-0.047	0.105	58.503	0.000	0.000	0.000	0.000	0.000	0.000
57	B	43	ASP	0	0.103	-0.129	58.842	0.002	0.002	0.000	0.000	0.000	0.000
58	B	43	ASP	-1	-0.947	-0.819	60.238	-0.027	-0.027	0.000	0.000	0.000	0.000
59	B	44	VAL	0	0.066	-0.091	57.581	0.001	0.001	0.000	0.000	0.000	0.000
60	B	44	VAL	0	-0.071	0.104	56.137	0.000	0.000	0.000	0.000	0.000	0.000
61	B	45	LYS	0	0.116	-0.055	58.940	0.001	0.001	0.000	0.000	0.000	0.000
62	B	45	LYS	1	0.819	1.025	55.946	0.024	0.024	0.000	0.000	0.000	0.000
63	B	46	SER	0	0.058	-0.064	59.755	0.001	0.001	0.000	0.000	0.000	0.000
64	B	46	SER	0	-0.038	0.055	63.674	0.000	0.000	0.000	0.000	0.000	0.000
65	B	47	SER	0	0.018	-0.099	62.719	0.001	0.001	0.000	0.000	0.000	0.000
66	B	47	SER	0	0.004	0.081	62.154	0.000	0.000	0.000	0.000	0.000	0.000
67	B	48	LEU	0	0.064	-0.072	61.038	0.001	0.001	0.000	0.000	0.000	0.000
68	B	48	LEU	0	-0.120	0.089	58.587	0.000	0.000	0.000	0.000	0.000	0.000
69	B	49	VAL	0	0.047	-0.108	62.493	0.001	0.001	0.000	0.000	0.000	0.000
70	B	49	VAL	0	-0.102	0.088	62.337	0.000	0.000	0.000	0.000	0.000	0.000
71	B	50	ASN	0	0.053	-0.061	64.738	0.001	0.001	0.000	0.000	0.000	0.000
72	B	50	ASN	0	-0.141	0.037	67.069	0.001	0.001	0.000	0.000	0.000	0.000
73	B	51	GLU	0	0.043	-0.156	67.744	0.000	0.000	0.000	0.000	0.000	0.000
74	B	51	GLU	-1	-0.967	-0.837	65.353	-0.018	-0.018	0.000	0.000	0.000	0.000
75	B	52	SER	0	-0.222	-0.205	67.621	0.001	0.001	0.000	0.000	0.000	0.000
76	B	52	SER	0	0.100	0.082	66.180	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)