FMO DATABASE

FMODB ID: R5RY8

Calculation Name: 3OUX-B-Xray372

Preferred Name: Catenin beta-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3OUX

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	50
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-163957.634622
FMO2-HF: Nuclear repulsion	144085.281577
FMO2-HF: Total energy	-19872.353046
FMO2-MP2: Total energy	-19928.836474

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.
-0.167	1.291	-0.01	-0.677	-0.771	0.003

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 : -0.008 / q_NPA : -0.009

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	13	PRO	0	-0.041	-0.035	3.795	0.683	2.141	-0.010	-0.677	-0.771	0.003
4	B	14	GLU	-1	-0.928	-0.960	6.006	-0.565	-0.565	0.000	0.000	0.000	0.000
5	B	15	LEU	0	-0.035	-0.019	5.603	0.388	0.388	0.000	0.000	0.000	0.000
6	B	16	CYS	0	-0.069	-0.034	9.049	0.286	0.286	0.000	0.000	0.000	0.000
7	B	17	ALA	0	-0.024	0.000	12.065	0.130	0.130	0.000	0.000	0.000	0.000
8	B	18	THR	0	-0.013	-0.002	13.920	0.028	0.028	0.000	0.000	0.000	0.000
9	B	19	ASP	-1	-0.926	-0.955	15.782	-0.550	-0.550	0.000	0.000	0.000	0.000
10	B	20	GLU	-1	-1.003	-1.006	17.718	-0.321	-0.321	0.000	0.000	0.000	0.000
11	B	21	MET	0	-0.037	-0.024	21.217	0.012	0.012	0.000	0.000	0.000	0.000
12	B	22	ILE	0	0.043	0.024	24.212	-0.004	-0.004	0.000	0.000	0.000	0.000
13	B	23	PRO	0	-0.062	-0.030	26.969	0.013	0.013	0.000	0.000	0.000	0.000
14	B	24	PHE	0	0.015	-0.003	27.973	0.005	0.005	0.000	0.000	0.000	0.000
15	B	25	LYS	1	0.776	0.869	32.565	0.142	0.142	0.000	0.000	0.000	0.000
16	B	26	ASP	-1	-0.875	-0.907	36.300	-0.087	-0.087	0.000	0.000	0.000	0.000
17	B	27	GLU	-1	-0.880	-0.939	34.807	-0.135	-0.135	0.000	0.000	0.000	0.000
18	B	28	GLY	0	-0.008	0.002	38.997	0.000	0.000	0.000	0.000	0.000	0.000
19	B	29	ASP	-1	-0.852	-0.922	39.848	-0.079	-0.079	0.000	0.000	0.000	0.000
20	B	30	PRO	0	0.088	0.027	41.431	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	31	GLN	0	-0.019	-0.011	43.655	0.004	0.004	0.000	0.000	0.000	0.000
22	B	32	LYS	1	0.798	0.886	38.203	0.097	0.097	0.000	0.000	0.000	0.000
23	B	33	GLU	-1	-0.876	-0.931	36.946	-0.109	-0.109	0.000	0.000	0.000	0.000
24	B	34	LYS	1	0.859	0.941	39.663	0.068	0.068	0.000	0.000	0.000	0.000
25	B	35	ILE	0	-0.015	-0.013	40.270	-0.003	-0.003	0.000	0.000	0.000	0.000
26	B	36	PHE	0	-0.024	-0.013	41.055	0.002	0.002	0.000	0.000	0.000	0.000
27	B	37	ALA	0	-0.035	-0.017	42.804	0.002	0.002	0.000	0.000	0.000	0.000
28	B	38	GLU	-1	-0.905	-0.952	45.210	-0.044	-0.044	0.000	0.000	0.000	0.000
29	B	39	ILE	0	-0.051	-0.038	45.071	0.002	0.002	0.000	0.000	0.000	0.000
30	B	40	SER	0	-0.011	-0.010	49.654	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	41	HIS	0	-0.028	-0.006	49.004	0.002	0.002	0.000	0.000	0.000	0.000
32	B	42	PRO	0	0.015	0.033	52.850	0.001	0.001	0.000	0.000	0.000	0.000
33	B	43	GLU	-1	-0.966	-0.994	54.803	-0.031	-0.031	0.000	0.000	0.000	0.000
34	B	44	GLU	-1	-0.906	-0.961	54.455	-0.037	-0.037	0.000	0.000	0.000	0.000
35	B	45	GLU	-1	-0.886	-0.916	57.204	-0.028	-0.028	0.000	0.000	0.000	0.000
36	B	46	GLY	0	-0.016	-0.014	59.419	0.000	0.000	0.000	0.000	0.000	0.000
37	B	47	ASP	-1	-0.880	-0.935	54.879	-0.029	-0.029	0.000	0.000	0.000	0.000
38	B	48	LEU	0	0.042	0.001	54.671	0.002	0.002	0.000	0.000	0.000	0.000
39	B	49	ALA	0	-0.044	-0.024	58.443	0.001	0.001	0.000	0.000	0.000	0.000
40	B	50	ASP	-1	-0.874	-0.942	60.750	-0.020	-0.020	0.000	0.000	0.000	0.000
41	B	51	ILE	0	-0.008	-0.011	56.335	0.001	0.001	0.000	0.000	0.000	0.000
42	B	52	LYS	1	0.763	0.865	60.597	0.027	0.027	0.000	0.000	0.000	0.000
43	B	53	SER	0	-0.020	-0.011	62.583	0.001	0.001	0.000	0.000	0.000	0.000
44	B	54	SER	0	-0.009	0.000	62.407	0.001	0.001	0.000	0.000	0.000	0.000
45	B	55	LEU	0	-0.025	-0.017	59.650	0.001	0.001	0.000	0.000	0.000	0.000
46	B	56	VAL	0	-0.037	-0.014	64.074	0.001	0.001	0.000	0.000	0.000	0.000
47	B	57	ASN	0	-0.023	-0.008	67.438	0.000	0.000	0.000	0.000	0.000	0.000
48	B	58	GLU	-1	-0.936	-0.965	62.884	-0.012	-0.012	0.000	0.000	0.000	0.000
49	B	59	SER	0	-0.103	-0.017	67.500	0.001	0.001	0.000	0.000	0.000	0.000
50	B	60	GLU	-1	-1.026	-1.021	69.233	-0.012	-0.012	0.000	0.000	0.000	0.000

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