FMO DATABASE

FMODB ID: 437LN

Calculation Name: 3OUW-B-Xray372

Preferred Name: Catenin beta-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3OUW

Chain ID: B

ChEMBL ID: CHEMBL4105846

UniProt ID: Q02248

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	28
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-64348.084331
FMO2-HF: Nuclear repulsion	53115.02793
FMO2-HF: Total energy	-11233.056401
FMO2-MP2: Total energy	-11264.103475

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:11:GLY)

Summations of interaction energy for fragment #1(B:11:GLY)

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.
-1.097	0.752	-0.008	-0.942	-0.897	0.004

Interaction energy analysis for fragmet #1(B:11:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.004

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	13	PRO	0	-0.029	-0.034	3.785	-0.641	0.973	-0.020	-0.882	-0.711	0.004
4	B	14	GLU	-1	-0.953	-0.970	6.390	-0.962	-0.962	0.000	0.000	0.000	0.000
5	B	15	LEU	0	0.018	0.017	3.399	0.347	0.582	0.012	-0.060	-0.186	0.000
6	B	16	CYS	0	-0.090	-0.041	7.414	0.393	0.393	0.000	0.000	0.000	0.000
7	B	17	ALA	0	0.004	0.015	10.342	0.131	0.131	0.000	0.000	0.000	0.000
8	B	18	THR	0	-0.019	-0.018	12.207	0.087	0.087	0.000	0.000	0.000	0.000
9	B	19	ASP	-1	-0.904	-0.937	13.759	-0.354	-0.354	0.000	0.000	0.000	0.000
10	B	20	GLU	-1	-0.983	-0.996	16.033	-0.254	-0.254	0.000	0.000	0.000	0.000
11	B	21	MET	0	-0.050	-0.026	19.630	0.032	0.032	0.000	0.000	0.000	0.000
12	B	22	ILE	0	0.019	0.007	22.348	-0.001	-0.001	0.000	0.000	0.000	0.000
13	B	23	PRO	0	-0.039	-0.003	25.435	0.016	0.016	0.000	0.000	0.000	0.000
14	B	24	PHE	0	0.028	0.002	26.555	0.000	0.000	0.000	0.000	0.000	0.000
15	B	25	LYS	1	0.946	0.973	31.386	0.082	0.082	0.000	0.000	0.000	0.000
16	B	48	LEU	0	0.013	0.000	52.776	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	49	ALA	0	-0.014	-0.027	56.780	0.001	0.001	0.000	0.000	0.000	0.000
18	B	50	ASP	-1	-0.867	-0.941	57.219	0.006	0.006	0.000	0.000	0.000	0.000
19	B	51	ILE	0	0.036	0.008	54.543	0.001	0.001	0.000	0.000	0.000	0.000
20	B	52	LYS	1	0.905	0.962	58.660	0.001	0.001	0.000	0.000	0.000	0.000
21	B	53	SER	0	0.028	0.001	60.762	0.000	0.000	0.000	0.000	0.000	0.000
22	B	54	SER	0	0.000	0.009	60.879	0.000	0.000	0.000	0.000	0.000	0.000
23	B	55	LEU	0	0.003	0.013	58.597	0.001	0.001	0.000	0.000	0.000	0.000
24	B	56	VAL	0	-0.034	-0.017	62.264	0.000	0.000	0.000	0.000	0.000	0.000
25	B	57	ASN	0	0.054	0.036	65.497	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	58	GLU	-1	-1.011	-0.987	60.963	0.014	0.014	0.000	0.000	0.000	0.000
27	B	59	SER	0	-0.086	-0.053	64.581	0.000	0.000	0.000	0.000	0.000	0.000
28	B	60	GLU	-1	-1.027	-1.005	66.934	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:11:GLY)