FMO DATABASE

FMODB ID: N146Q

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	OptAll
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	-83051.698671
FMO2-HF: Nuclear repulsion	70357.205188
FMO2-HF: Total energy	-12694.493483
FMO2-MP2: Total energy	-12731.780881

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.
0.322	2.495	-0.025	-1.208	-0.94	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 : -0.006 / q_NPA : -0.024

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	D	4	LEU	0	0.001	0.010	3.860	0.554	2.727	-0.025	-1.208	-0.940	0.001
4	D	5	ASN	0	-0.038	-0.031	6.517	-0.055	-0.055	0.000	0.000	0.000	0.000
5	D	6	SER	0	-0.034	-0.009	8.983	-0.115	-0.115	0.000	0.000	0.000	0.000
6	D	7	GLY	0	0.036	0.028	11.671	0.017	0.017	0.000	0.000	0.000	0.000
7	D	8	GLY	0	-0.025	-0.014	12.580	-0.006	-0.006	0.000	0.000	0.000	0.000
8	D	9	GLY	0	-0.002	-0.004	13.472	0.016	0.016	0.000	0.000	0.000	0.000
9	D	10	ASP	-1	-0.885	-0.926	14.335	-0.114	-0.114	0.000	0.000	0.000	0.000
10	D	11	GLU	-1	-0.951	-0.985	16.857	-0.117	-0.117	0.000	0.000	0.000	0.000
11	D	12	LEU	0	-0.089	-0.041	20.235	0.011	0.011	0.000	0.000	0.000	0.000
12	D	13	GLY	0	-0.030	-0.012	20.229	0.012	0.012	0.000	0.000	0.000	0.000
13	D	14	ALA	0	-0.035	-0.017	17.994	-0.009	-0.009	0.000	0.000	0.000	0.000
14	D	15	ASN	0	-0.037	-0.035	13.921	-0.024	-0.024	0.000	0.000	0.000	0.000
15	D	16	ASP	-1	-0.906	-0.938	18.014	0.056	0.056	0.000	0.000	0.000	0.000
16	D	17	GLU	-1	-0.890	-0.958	16.103	0.241	0.241	0.000	0.000	0.000	0.000
17	D	18	LEU	0	-0.052	-0.032	20.032	-0.014	-0.014	0.000	0.000	0.000	0.000
18	D	19	ILE	0	0.033	0.015	21.568	0.019	0.019	0.000	0.000	0.000	0.000
19	D	20	ARG	1	0.914	0.960	19.040	-0.175	-0.175	0.000	0.000	0.000	0.000
20	D	21	PHE	0	0.022	-0.004	24.317	0.006	0.006	0.000	0.000	0.000	0.000
21	D	22	LYS	1	0.894	0.936	23.947	-0.132	-0.132	0.000	0.000	0.000	0.000
22	D	23	ASP	-1	-0.888	-0.927	29.209	0.070	0.070	0.000	0.000	0.000	0.000
23	D	24	GLU	-1	-1.014	-0.992	32.573	0.064	0.064	0.000	0.000	0.000	0.000
24	D	40	ASP	-1	-0.847	-0.935	53.218	0.028	0.028	0.000	0.000	0.000	0.000
25	D	41	LEU	0	-0.025	-0.016	51.942	-0.001	-0.001	0.000	0.000	0.000	0.000
26	D	42	ALA	0	-0.037	-0.023	56.235	-0.001	-0.001	0.000	0.000	0.000	0.000
27	D	43	ASP	-1	-0.833	-0.909	59.633	0.020	0.020	0.000	0.000	0.000	0.000
28	D	44	VAL	0	0.007	0.015	56.681	-0.001	-0.001	0.000	0.000	0.000	0.000
29	D	45	LYS	1	0.940	0.961	56.055	-0.025	-0.025	0.000	0.000	0.000	0.000
30	D	46	SER	0	-0.027	-0.015	60.251	-0.001	-0.001	0.000	0.000	0.000	0.000
31	D	47	SER	0	0.017	-0.016	62.838	-0.001	-0.001	0.000	0.000	0.000	0.000
32	D	48	LEU	0	-0.074	-0.020	58.839	0.000	0.000	0.000	0.000	0.000	0.000
33	D	49	VAL	0	-0.029	-0.004	62.882	0.000	0.000	0.000	0.000	0.000	0.000
34	D	50	ASN	0	-0.092	-0.037	65.760	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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