FMO DATABASE

FMODB ID: 3Q6GL

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	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	41
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-110914.608514
FMO2-HF: Nuclear repulsion	95353.127347
FMO2-HF: Total energy	-15561.481168
FMO2-MP2: Total energy	-15606.997601

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.
-2.271	-0.257	-0.005	-0.986	-1.023	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 : -0.009 / 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	-0.009	0.000	3.571	-1.504	0.510	-0.005	-0.986	-1.023	0.001
4	B	5	ASN	0	-0.043	-0.021	5.953	0.528	0.528	0.000	0.000	0.000	0.000
5	B	6	SER	0	-0.019	-0.007	7.608	0.242	0.242	0.000	0.000	0.000	0.000
6	B	7	GLY	0	0.043	0.035	10.345	-0.195	-0.195	0.000	0.000	0.000	0.000
7	B	8	GLY	0	-0.025	-0.015	11.610	-0.035	-0.035	0.000	0.000	0.000	0.000
8	B	9	GLY	0	0.015	0.006	12.301	0.128	0.128	0.000	0.000	0.000	0.000
9	B	10	ASP	-1	-0.899	-0.950	13.436	-0.463	-0.463	0.000	0.000	0.000	0.000
10	B	11	GLU	-1	-0.953	-0.972	15.795	-0.305	-0.305	0.000	0.000	0.000	0.000
11	B	12	LEU	0	-0.106	-0.049	18.961	0.044	0.044	0.000	0.000	0.000	0.000
12	B	13	GLY	0	-0.027	-0.005	19.375	0.024	0.024	0.000	0.000	0.000	0.000
13	B	14	ALA	0	-0.051	-0.032	17.381	-0.043	-0.043	0.000	0.000	0.000	0.000
14	B	15	ASN	0	-0.019	-0.020	13.175	0.106	0.106	0.000	0.000	0.000	0.000
15	B	16	ASP	-1	-0.915	-0.945	17.061	-0.260	-0.260	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.877	-0.964	14.805	-0.569	-0.569	0.000	0.000	0.000	0.000
17	B	18	LEU	0	-0.065	-0.029	18.760	0.032	0.032	0.000	0.000	0.000	0.000
18	B	19	ILE	0	0.038	0.025	19.846	-0.019	-0.019	0.000	0.000	0.000	0.000
19	B	20	ARG	1	0.887	0.928	19.541	0.186	0.186	0.000	0.000	0.000	0.000
20	B	21	PHE	0	0.035	0.019	22.978	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	22	LYS	1	0.893	0.928	23.212	0.140	0.140	0.000	0.000	0.000	0.000
22	B	23	ASP	-1	-0.935	-0.970	28.362	-0.089	-0.089	0.000	0.000	0.000	0.000
23	B	24	GLU	-1	-1.005	-0.983	31.475	-0.048	-0.048	0.000	0.000	0.000	0.000
24	B	25	GLY	0	-0.002	-0.024	34.239	0.002	0.002	0.000	0.000	0.000	0.000
25	B	26	GLU	-1	-0.915	-0.945	36.101	-0.061	-0.061	0.000	0.000	0.000	0.000
26	B	27	GLN	0	-0.061	-0.020	39.825	0.001	0.001	0.000	0.000	0.000	0.000
27	B	28	GLU	-1	-0.979	-0.981	42.366	-0.043	-0.043	0.000	0.000	0.000	0.000
28	B	29	GLU	-1	-0.985	-0.986	43.648	-0.032	-0.032	0.000	0.000	0.000	0.000
29	B	40	ASP	-1	-0.930	-0.969	53.121	-0.031	-0.031	0.000	0.000	0.000	0.000
30	B	41	LEU	0	0.052	0.009	51.387	0.001	0.001	0.000	0.000	0.000	0.000
31	B	42	ALA	0	-0.053	-0.019	55.664	0.002	0.002	0.000	0.000	0.000	0.000
32	B	43	ASP	-1	-0.855	-0.936	58.842	-0.022	-0.022	0.000	0.000	0.000	0.000
33	B	44	VAL	0	0.016	0.009	56.137	0.001	0.001	0.000	0.000	0.000	0.000
34	B	45	LYS	1	0.924	0.958	55.946	0.022	0.022	0.000	0.000	0.000	0.000
35	B	46	SER	0	0.001	-0.004	59.755	0.001	0.001	0.000	0.000	0.000	0.000
36	B	47	SER	0	0.012	-0.003	62.154	0.001	0.001	0.000	0.000	0.000	0.000
37	B	48	LEU	0	-0.030	-0.002	58.587	0.001	0.001	0.000	0.000	0.000	0.000
38	B	49	VAL	0	-0.003	-0.008	62.337	0.001	0.001	0.000	0.000	0.000	0.000
39	B	50	ASN	0	-0.066	-0.019	64.738	0.001	0.001	0.000	0.000	0.000	0.000
40	B	51	GLU	-1	-0.985	-0.994	65.353	-0.015	-0.015	0.000	0.000	0.000	0.000
41	B	52	SER	0	-0.082	-0.021	66.180	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)