FMO DATABASE

FMODB ID: 66L8Z

Calculation Name: 1G3J-B-Xray319

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	45
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-115376.735029
FMO2-HF: Nuclear repulsion	99473.44205
FMO2-HF: Total energy	-15903.292979
FMO2-MP2: Total energy	-15949.926756

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:1:ACE )

Summations of interaction energy for fragment #1(B:1:ACE )

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.
0.526	1.367	-0.005	-0.404	-0.432	-0.001

Interaction energy analysis for fragmet #1(B:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.000

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	3	GLN	0	0.064	0.016	3.855	0.800	1.641	-0.005	-0.404	-0.432	-0.001
4	B	4	LEU	0	-0.010	-0.001	6.983	0.017	0.017	0.000	0.000	0.000	0.000
5	B	5	ASN	0	-0.044	-0.020	10.070	0.096	0.096	0.000	0.000	0.000	0.000
6	B	6	SER	0	-0.005	-0.008	12.742	0.065	0.065	0.000	0.000	0.000	0.000
7	B	7	GLY	0	0.085	0.056	14.502	-0.022	-0.022	0.000	0.000	0.000	0.000
8	B	8	GLY	0	-0.039	-0.020	14.179	-0.023	-0.023	0.000	0.000	0.000	0.000
9	B	9	GLY	0	0.023	0.009	14.614	0.026	0.026	0.000	0.000	0.000	0.000
10	B	10	ASP	-1	-0.895	-0.945	15.069	-0.114	-0.114	0.000	0.000	0.000	0.000
11	B	11	GLU	-1	-0.945	-0.975	17.223	0.001	0.001	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.126	-0.057	20.215	0.010	0.010	0.000	0.000	0.000	0.000
13	B	13	GLY	0	-0.025	-0.005	20.889	0.000	0.000	0.000	0.000	0.000	0.000
14	B	14	ALA	0	-0.046	-0.030	19.440	-0.012	-0.012	0.000	0.000	0.000	0.000
15	B	15	ASN	0	-0.020	-0.019	15.599	0.028	0.028	0.000	0.000	0.000	0.000
16	B	16	ASP	-1	-0.909	-0.941	19.731	-0.112	-0.112	0.000	0.000	0.000	0.000
17	B	17	GLU	-1	-0.933	-0.989	19.834	-0.227	-0.227	0.000	0.000	0.000	0.000
18	B	18	LEU	0	-0.067	-0.031	22.826	0.015	0.015	0.000	0.000	0.000	0.000
19	B	19	ILE	0	0.042	0.029	24.663	-0.010	-0.010	0.000	0.000	0.000	0.000
20	B	20	ARG	1	0.882	0.925	24.250	0.167	0.167	0.000	0.000	0.000	0.000
21	B	21	PHE	0	0.036	0.021	28.208	0.001	0.001	0.000	0.000	0.000	0.000
22	B	22	LYS	1	0.899	0.933	28.697	0.117	0.117	0.000	0.000	0.000	0.000
23	B	23	ASP	-1	-0.941	-0.975	33.717	-0.069	-0.069	0.000	0.000	0.000	0.000
24	B	24	GLU	-1	-1.002	-0.985	36.904	-0.064	-0.064	0.000	0.000	0.000	0.000
25	B	25	GLY	0	-0.001	-0.023	39.701	0.003	0.003	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.918	-0.945	41.593	-0.049	-0.049	0.000	0.000	0.000	0.000
27	B	27	GLN	0	0.001	0.022	45.326	0.001	0.001	0.000	0.000	0.000	0.000
28	B	28	GLU	-1	-0.971	-0.982	47.823	-0.037	-0.037	0.000	0.000	0.000	0.000
29	B	29	GLU	-1	-0.994	-0.996	48.569	-0.043	-0.043	0.000	0.000	0.000	0.000
30	B	30	NME	0	-0.063	-0.035	52.577	0.001	0.001	0.000	0.000	0.000	0.000
31	B	39	ACE	0	0.046	0.020	56.127	0.000	0.000	0.000	0.000	0.000	0.000
32	B	40	ASP	-1	-0.962	-0.990	56.726	-0.028	-0.028	0.000	0.000	0.000	0.000
33	B	41	LEU	0	0.041	0.011	56.748	0.001	0.001	0.000	0.000	0.000	0.000
34	B	42	ALA	0	-0.045	-0.016	60.962	0.001	0.001	0.000	0.000	0.000	0.000
35	B	43	ASP	-1	-0.862	-0.939	64.180	-0.023	-0.023	0.000	0.000	0.000	0.000
36	B	44	VAL	0	0.009	0.008	61.268	0.000	0.000	0.000	0.000	0.000	0.000
37	B	45	LYS	1	0.921	0.954	61.121	0.029	0.029	0.000	0.000	0.000	0.000
38	B	46	SER	0	0.007	-0.003	64.958	0.000	0.000	0.000	0.000	0.000	0.000
39	B	47	SER	0	-0.017	-0.011	67.223	0.001	0.001	0.000	0.000	0.000	0.000
40	B	48	LEU	0	-0.011	0.001	63.567	0.000	0.000	0.000	0.000	0.000	0.000
41	B	49	VAL	0	0.016	0.006	67.459	0.000	0.000	0.000	0.000	0.000	0.000
42	B	50	ASN	0	-0.059	-0.018	69.821	0.001	0.001	0.000	0.000	0.000	0.000
43	B	51	GLU	-1	-0.960	-0.960	70.570	-0.022	-0.022	0.000	0.000	0.000	0.000
44	B	52	SER	0	-0.087	-0.059	71.047	0.000	0.000	0.000	0.000	0.000	0.000
45	B	53	NME	0	-0.037	-0.004	73.636	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:1:ACE )