FMO DATABASE

FMODB ID: LJ1R9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-110748.108978
FMO2-HF: Nuclear repulsion	95186.414663
FMO2-HF: Total energy	-15561.694315
FMO2-MP2: Total energy	-15607.174496

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.
-1.94	-0.441	0.003	-0.672	-0.829	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 : -0.005 / q_NPA : -0.026

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	0.000	0.006	3.617	-1.523	-0.024	0.003	-0.672	-0.829	0.001
4	B	5	ASN	0	-0.042	-0.023	5.741	0.532	0.532	0.000	0.000	0.000	0.000
5	B	6	SER	0	-0.020	-0.006	7.666	0.263	0.263	0.000	0.000	0.000	0.000
6	B	7	GLY	0	0.040	0.024	10.428	-0.178	-0.178	0.000	0.000	0.000	0.000
7	B	8	GLY	0	-0.026	-0.011	11.698	-0.035	-0.035	0.000	0.000	0.000	0.000
8	B	9	GLY	0	0.009	0.000	12.481	0.104	0.104	0.000	0.000	0.000	0.000
9	B	10	ASP	-1	-0.903	-0.948	13.436	-0.280	-0.280	0.000	0.000	0.000	0.000
10	B	11	GLU	-1	-0.967	-0.987	15.854	-0.189	-0.189	0.000	0.000	0.000	0.000
11	B	12	LEU	0	-0.084	-0.034	19.161	0.028	0.028	0.000	0.000	0.000	0.000
12	B	13	GLY	0	-0.022	-0.005	19.294	0.017	0.017	0.000	0.000	0.000	0.000
13	B	14	ALA	0	-0.037	-0.020	17.219	-0.036	-0.036	0.000	0.000	0.000	0.000
14	B	15	ASN	0	-0.048	-0.039	13.228	0.111	0.111	0.000	0.000	0.000	0.000
15	B	16	ASP	-1	-0.905	-0.937	17.138	-0.225	-0.225	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.880	-0.951	14.630	-0.554	-0.554	0.000	0.000	0.000	0.000
17	B	18	LEU	0	-0.044	-0.028	18.750	0.035	0.035	0.000	0.000	0.000	0.000
18	B	19	ILE	0	0.041	0.018	20.230	-0.014	-0.014	0.000	0.000	0.000	0.000
19	B	20	ARG	1	0.910	0.966	19.651	0.202	0.202	0.000	0.000	0.000	0.000
20	B	21	PHE	0	0.040	-0.003	22.833	0.001	0.001	0.000	0.000	0.000	0.000
21	B	22	LYS	1	0.842	0.911	23.320	0.166	0.166	0.000	0.000	0.000	0.000
22	B	23	ASP	-1	-0.878	-0.934	28.308	-0.102	-0.102	0.000	0.000	0.000	0.000
23	B	24	GLU	-1	-0.998	-0.998	31.384	-0.063	-0.063	0.000	0.000	0.000	0.000
24	B	25	GLY	0	-0.035	-0.009	34.609	0.004	0.004	0.000	0.000	0.000	0.000
25	B	26	GLU	-1	-0.956	-0.983	36.423	-0.073	-0.073	0.000	0.000	0.000	0.000
26	B	27	GLN	0	-0.025	-0.014	40.208	0.002	0.002	0.000	0.000	0.000	0.000
27	B	28	GLU	-1	-0.981	-0.975	42.126	-0.050	-0.050	0.000	0.000	0.000	0.000
28	B	29	GLU	-1	-1.010	-0.995	43.837	-0.043	-0.043	0.000	0.000	0.000	0.000
29	B	40	ASP	-1	-0.877	-0.947	53.512	-0.035	-0.035	0.000	0.000	0.000	0.000
30	B	41	LEU	0	0.017	-0.005	51.436	0.002	0.002	0.000	0.000	0.000	0.000
31	B	42	ALA	0	-0.041	-0.013	55.766	0.001	0.001	0.000	0.000	0.000	0.000
32	B	43	ASP	-1	-0.853	-0.922	58.965	-0.026	-0.026	0.000	0.000	0.000	0.000
33	B	44	VAL	0	0.003	0.004	56.444	0.001	0.001	0.000	0.000	0.000	0.000
34	B	45	LYS	1	0.927	0.955	55.727	0.028	0.028	0.000	0.000	0.000	0.000
35	B	46	SER	0	-0.029	-0.023	59.630	0.001	0.001	0.000	0.000	0.000	0.000
36	B	47	SER	0	0.006	-0.009	62.477	0.001	0.001	0.000	0.000	0.000	0.000
37	B	48	LEU	0	-0.012	0.005	58.869	0.001	0.001	0.000	0.000	0.000	0.000
38	B	49	VAL	0	-0.005	-0.007	62.781	0.001	0.001	0.000	0.000	0.000	0.000
39	B	50	ASN	0	-0.074	-0.029	65.249	0.001	0.001	0.000	0.000	0.000	0.000
40	B	51	GLU	-1	-0.965	-0.969	65.232	-0.017	-0.017	0.000	0.000	0.000	0.000
41	B	52	SER	0	-0.097	-0.041	65.776	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)