FMO DATABASE

FMODB ID: 82LKY

Calculation Name: 1G3J-D-Xray372

Preferred Name: Catenin beta-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1G3J

Chain ID: D

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	OptHSide
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	34
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-83091.708384
FMO2-HF: Nuclear repulsion	70397.329041
FMO2-HF: Total energy	-12694.379343
FMO2-MP2: Total energy	-12731.678495

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(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.
0.014	2.464	-0.034	-1.327	-1.09	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 : -0.024 / q_NPA : -0.023

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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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	4	LEU	0	-0.001	0.006	3.795	0.245	2.695	-0.034	-1.327	-1.090	0.001
4	D	5	ASN	0	-0.057	-0.026	6.462	-0.139	-0.139	0.000	0.000	0.000	0.000
5	D	6	SER	0	-0.006	-0.004	8.878	-0.141	-0.141	0.000	0.000	0.000	0.000
6	D	7	GLY	0	0.009	0.009	11.269	0.046	0.046	0.000	0.000	0.000	0.000
7	D	8	GLY	0	-0.017	-0.014	12.147	-0.008	-0.008	0.000	0.000	0.000	0.000
8	D	9	GLY	0	0.003	-0.006	12.874	0.011	0.011	0.000	0.000	0.000	0.000
9	D	10	ASP	-1	-0.859	-0.915	14.249	-0.086	-0.086	0.000	0.000	0.000	0.000
10	D	11	GLU	-1	-0.956	-0.978	16.745	-0.095	-0.095	0.000	0.000	0.000	0.000
11	D	12	LEU	0	-0.104	-0.050	19.861	0.008	0.008	0.000	0.000	0.000	0.000
12	D	13	GLY	0	-0.037	-0.013	20.223	0.011	0.011	0.000	0.000	0.000	0.000
13	D	14	ALA	0	-0.054	-0.033	17.832	-0.004	-0.004	0.000	0.000	0.000	0.000
14	D	15	ASN	0	-0.011	-0.013	13.789	-0.031	-0.031	0.000	0.000	0.000	0.000
15	D	16	ASP	-1	-0.912	-0.940	17.888	0.068	0.068	0.000	0.000	0.000	0.000
16	D	17	GLU	-1	-0.886	-0.961	15.775	0.267	0.267	0.000	0.000	0.000	0.000
17	D	18	LEU	0	-0.062	-0.028	19.872	-0.012	-0.012	0.000	0.000	0.000	0.000
18	D	19	ILE	0	0.035	0.024	21.038	0.019	0.019	0.000	0.000	0.000	0.000
19	D	20	ARG	1	0.900	0.931	18.773	-0.172	-0.172	0.000	0.000	0.000	0.000
20	D	21	PHE	0	0.036	0.021	24.098	0.005	0.005	0.000	0.000	0.000	0.000
21	D	22	LYS	1	0.904	0.936	24.001	-0.124	-0.124	0.000	0.000	0.000	0.000
22	D	23	ASP	-1	-0.943	-0.957	29.031	0.070	0.070	0.000	0.000	0.000	0.000
23	D	24	GLU	-1	-0.959	-0.963	32.409	0.059	0.059	0.000	0.000	0.000	0.000
24	D	40	ASP	-1	-0.929	-0.975	52.611	0.028	0.028	0.000	0.000	0.000	0.000
25	D	41	LEU	0	0.056	0.021	51.583	-0.001	-0.001	0.000	0.000	0.000	0.000
26	D	42	ALA	0	-0.070	-0.042	56.011	-0.001	-0.001	0.000	0.000	0.000	0.000
27	D	43	ASP	-1	-0.857	-0.929	59.403	0.019	0.019	0.000	0.000	0.000	0.000
28	D	44	VAL	0	0.004	0.011	56.117	-0.001	-0.001	0.000	0.000	0.000	0.000
29	D	45	LYS	1	0.948	0.961	56.244	-0.024	-0.024	0.000	0.000	0.000	0.000
30	D	46	SER	0	-0.002	0.004	60.103	-0.001	-0.001	0.000	0.000	0.000	0.000
31	D	47	SER	0	0.013	-0.008	62.808	-0.001	-0.001	0.000	0.000	0.000	0.000
32	D	48	LEU	0	-0.063	-0.009	58.846	0.000	0.000	0.000	0.000	0.000	0.000
33	D	49	VAL	0	-0.048	-0.012	62.803	0.000	0.000	0.000	0.000	0.000	0.000
34	D	50	ASN	0	-0.051	-0.021	65.335	-0.001	-0.001	0.000	0.000	0.000	0.000

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