FMO DATABASE

FMODB ID: K3N23

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	OptH
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	-64366.516353
FMO2-HF: Nuclear repulsion	53133.61742
FMO2-HF: Total energy	-11232.898933
FMO2-MP2: Total energy	-11263.955438

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.
1.923	3.11	-0.011	-0.491	-0.685	0

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 : -0.031 / q_NPA : -0.035

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].
3	B	13	PRO	0	-0.032	-0.036	3.785	1.748	2.733	-0.018	-0.439	-0.528
4	B	14	GLU	-1	-0.957	-0.978	6.750	0.303	0.303	0.000	0.000	0.000
5	B	15	LEU	0	0.016	0.022	3.525	-0.069	0.133	0.007	-0.052	-0.157
6	B	16	CYS	0	-0.086	-0.042	7.415	0.043	0.043	0.000	0.000	0.000
7	B	17	ALA	0	0.005	0.017	10.344	-0.024	-0.024	0.000	0.000	0.000
8	B	18	THR	0	-0.016	-0.016	12.208	0.040	0.040	0.000	0.000	0.000
9	B	19	ASP	-1	-0.915	-0.945	13.392	-0.089	-0.089	0.000	0.000	0.000
10	B	20	GLU	-1	-0.987	-0.996	16.034	-0.075	-0.075	0.000	0.000	0.000
11	B	21	MET	0	-0.035	-0.020	19.631	0.003	0.003	0.000	0.000	0.000
12	B	22	ILE	0	-0.001	0.002	22.349	-0.002	-0.002	0.000	0.000	0.000
13	B	23	PRO	0	-0.016	0.003	25.436	0.009	0.009	0.000	0.000	0.000
14	B	24	PHE	0	0.015	-0.002	26.829	-0.004	-0.004	0.000	0.000	0.000
15	B	25	LYS	1	0.951	0.976	31.387	0.015	0.015	0.000	0.000	0.000
16	B	48	LEU	0	0.014	0.003	52.931	0.000	0.000	0.000	0.000	0.000
17	B	49	ALA	0	-0.006	-0.024	56.781	0.001	0.001	0.000	0.000	0.000
18	B	50	ASP	-1	-0.858	-0.934	57.244	0.007	0.007	0.000	0.000	0.000
19	B	51	ILE	0	0.024	-0.001	54.733	0.000	0.000	0.000	0.000	0.000
20	B	52	LYS	1	0.904	0.959	58.739	-0.006	-0.006	0.000	0.000	0.000
21	B	53	SER	0	0.029	0.001	60.763	0.000	0.000	0.000	0.000	0.000
22	B	54	SER	0	0.001	0.012	60.891	0.000	0.000	0.000	0.000	0.000
23	B	55	LEU	0	-0.017	0.001	58.872	0.000	0.000	0.000	0.000	0.000
24	B	56	VAL	0	-0.045	-0.040	62.265	0.001	0.001	0.000	0.000	0.000
25	B	57	ASN	0	0.084	0.045	65.503	0.000	0.000	0.000	0.000	0.000
26	B	58	GLU	-1	-1.023	-0.988	60.905	0.013	0.013	0.000	0.000	0.000
27	B	59	SER	0	-0.066	-0.025	64.568	0.001	0.001	0.000	0.000	0.000
28	B	60	GLU	-1	-1.039	-1.009	66.935	0.008	0.008	0.000	0.000	0.000

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