FMO DATABASE

FMODB ID: J31K9

Calculation Name: 1G3J-B-Xray372

Preferred Name: Catenin beta-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1G3J

Chain ID: B

ChEMBL ID: CHEMBL5866

UniProt ID: P35222

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	41
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-111070.04424
FMO2-HF: Nuclear repulsion	95508.712156
FMO2-HF: Total energy	-15561.332084
FMO2-MP2: Total energy	-15606.866476

3D Structure

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.
-1.99	-0.091	-0.007	-0.917	-0.975	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 : -0.010 / q_NPA : -0.020

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	B	4	LEU	0	-0.002	0.005	3.614	-1.304	0.595	-0.007	-0.917	-0.975	0.001
4	B	5	ASN	0	-0.044	-0.020	5.969	0.543	0.543	0.000	0.000	0.000	0.000
5	B	6	SER	0	-0.005	-0.008	7.659	0.235	0.235	0.000	0.000	0.000	0.000
6	B	7	GLY	0	0.086	0.057	10.360	-0.185	-0.185	0.000	0.000	0.000	0.000
7	B	8	GLY	0	-0.039	-0.020	11.612	-0.035	-0.035	0.000	0.000	0.000	0.000
8	B	9	GLY	0	0.021	0.007	12.298	0.121	0.121	0.000	0.000	0.000	0.000
9	B	10	ASP	-1	-0.894	-0.944	13.443	-0.451	-0.451	0.000	0.000	0.000	0.000
10	B	11	GLU	-1	-0.944	-0.975	15.805	-0.300	-0.300	0.000	0.000	0.000	0.000
11	B	12	LEU	0	-0.126	-0.057	18.963	0.042	0.042	0.000	0.000	0.000	0.000
12	B	13	GLY	0	-0.024	-0.004	19.364	0.024	0.024	0.000	0.000	0.000	0.000
13	B	14	ALA	0	-0.048	-0.030	17.376	-0.041	-0.041	0.000	0.000	0.000	0.000
14	B	15	ASN	0	-0.019	-0.019	13.223	0.104	0.104	0.000	0.000	0.000	0.000
15	B	16	ASP	-1	-0.908	-0.941	17.077	-0.251	-0.251	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.934	-0.989	15.750	-0.524	-0.524	0.000	0.000	0.000	0.000
17	B	18	LEU	0	-0.066	-0.030	18.796	0.031	0.031	0.000	0.000	0.000	0.000
18	B	19	ILE	0	0.041	0.029	19.890	-0.019	-0.019	0.000	0.000	0.000	0.000
19	B	20	ARG	1	0.883	0.925	19.388	0.182	0.182	0.000	0.000	0.000	0.000
20	B	21	PHE	0	0.036	0.020	23.030	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	22	LYS	1	0.898	0.932	23.279	0.132	0.132	0.000	0.000	0.000	0.000
22	B	23	ASP	-1	-0.941	-0.974	28.418	-0.083	-0.083	0.000	0.000	0.000	0.000
23	B	24	GLU	-1	-1.002	-0.984	31.527	-0.046	-0.046	0.000	0.000	0.000	0.000
24	B	25	GLY	0	0.001	-0.023	34.277	0.002	0.002	0.000	0.000	0.000	0.000
25	B	26	GLU	-1	-0.919	-0.945	36.151	-0.059	-0.059	0.000	0.000	0.000	0.000
26	B	27	GLN	0	-0.001	0.024	39.875	0.000	0.000	0.000	0.000	0.000	0.000
27	B	28	GLU	-1	-0.984	-0.984	42.421	-0.041	-0.041	0.000	0.000	0.000	0.000
28	B	29	GLU	-1	-1.042	-1.028	43.207	-0.031	-0.031	0.000	0.000	0.000	0.000
29	B	40	ASP	-1	-0.929	-0.969	53.182	-0.030	-0.030	0.000	0.000	0.000	0.000
30	B	41	LEU	0	0.057	0.010	51.573	0.001	0.001	0.000	0.000	0.000	0.000
31	B	42	ALA	0	-0.051	-0.020	55.724	0.001	0.001	0.000	0.000	0.000	0.000
32	B	43	ASP	-1	-0.864	-0.941	58.902	-0.021	-0.021	0.000	0.000	0.000	0.000
33	B	44	VAL	0	0.012	0.010	56.131	0.001	0.001	0.000	0.000	0.000	0.000
34	B	45	LYS	1	0.921	0.955	55.881	0.021	0.021	0.000	0.000	0.000	0.000
35	B	46	SER	0	0.004	-0.005	59.821	0.001	0.001	0.000	0.000	0.000	0.000
36	B	47	SER	0	-0.016	-0.011	62.132	0.001	0.001	0.000	0.000	0.000	0.000
37	B	48	LEU	0	0.010	0.012	58.607	0.001	0.001	0.000	0.000	0.000	0.000
38	B	49	VAL	0	-0.009	-0.005	62.416	0.001	0.001	0.000	0.000	0.000	0.000
39	B	50	ASN	0	-0.071	-0.025	64.807	0.001	0.001	0.000	0.000	0.000	0.000
40	B	51	GLU	-1	-0.978	-0.988	65.401	-0.013	-0.013	0.000	0.000	0.000	0.000
41	B	52	SER	0	-0.085	-0.025	66.578	0.001	0.001	0.000	0.000	0.000	0.000

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