FMO DATABASE

FMODB ID: Q1QNY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-164133.058808
FMO2-HF: Nuclear repulsion	144260.441201
FMO2-HF: Total energy	-19872.617608
FMO2-MP2: Total energy	-19929.087551

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.
-0.362	0.908	-0.005	-0.608	-0.658	0.002

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 : -0.006 / q_NPA : -0.011

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

Sort

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	-0.042	-0.029	3.855	0.349	1.619	-0.005	-0.608	-0.658	0.002
4	B	14	GLU	-1	-0.919	-0.954	6.368	-0.753	-0.753	0.000	0.000	0.000	0.000
5	B	15	LEU	0	-0.030	-0.013	5.098	0.493	0.493	0.000	0.000	0.000	0.000
6	B	16	CYS	0	-0.091	-0.049	9.063	0.302	0.302	0.000	0.000	0.000	0.000
7	B	17	ALA	0	-0.009	0.008	12.216	0.117	0.117	0.000	0.000	0.000	0.000
8	B	18	THR	0	-0.044	-0.027	14.171	0.045	0.045	0.000	0.000	0.000	0.000
9	B	19	ASP	-1	-0.924	-0.958	16.117	-0.448	-0.448	0.000	0.000	0.000	0.000
10	B	20	GLU	-1	-0.970	-0.986	18.031	-0.295	-0.295	0.000	0.000	0.000	0.000
11	B	21	MET	0	-0.047	-0.030	21.591	0.015	0.015	0.000	0.000	0.000	0.000
12	B	22	ILE	0	0.038	0.021	24.502	0.004	0.004	0.000	0.000	0.000	0.000
13	B	23	PRO	0	-0.037	-0.005	27.071	0.014	0.014	0.000	0.000	0.000	0.000
14	B	24	PHE	0	-0.005	-0.024	28.172	0.005	0.005	0.000	0.000	0.000	0.000
15	B	25	LYS	1	0.739	0.866	32.686	0.127	0.127	0.000	0.000	0.000	0.000
16	B	26	ASP	-1	-0.859	-0.918	36.497	-0.077	-0.077	0.000	0.000	0.000	0.000
17	B	27	GLU	-1	-0.893	-0.941	34.998	-0.122	-0.122	0.000	0.000	0.000	0.000
18	B	28	GLY	0	0.001	0.000	38.823	0.000	0.000	0.000	0.000	0.000	0.000
19	B	29	ASP	-1	-0.847	-0.927	39.706	-0.068	-0.068	0.000	0.000	0.000	0.000
20	B	30	PRO	0	0.058	0.023	41.533	0.001	0.001	0.000	0.000	0.000	0.000
21	B	31	GLN	0	-0.044	-0.025	43.856	0.004	0.004	0.000	0.000	0.000	0.000
22	B	32	LYS	1	0.838	0.906	38.302	0.081	0.081	0.000	0.000	0.000	0.000
23	B	33	GLU	-1	-0.881	-0.920	36.954	-0.090	-0.090	0.000	0.000	0.000	0.000
24	B	34	LYS	1	0.879	0.940	39.598	0.057	0.057	0.000	0.000	0.000	0.000
25	B	35	ILE	0	-0.015	-0.007	40.503	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	36	PHE	0	-0.008	-0.006	41.222	0.001	0.001	0.000	0.000	0.000	0.000
27	B	37	ALA	0	-0.038	-0.011	42.965	0.001	0.001	0.000	0.000	0.000	0.000
28	B	38	GLU	-1	-0.915	-0.962	45.351	-0.032	-0.032	0.000	0.000	0.000	0.000
29	B	39	ILE	0	-0.044	-0.032	45.091	0.002	0.002	0.000	0.000	0.000	0.000
30	B	40	SER	0	-0.025	-0.015	49.693	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	41	HIS	0	-0.023	-0.009	49.123	0.002	0.002	0.000	0.000	0.000	0.000
32	B	42	PRO	0	0.008	0.034	52.874	0.001	0.001	0.000	0.000	0.000	0.000
33	B	43	GLU	-1	-0.931	-0.977	55.028	-0.023	-0.023	0.000	0.000	0.000	0.000
34	B	44	GLU	-1	-0.920	-0.962	54.420	-0.028	-0.028	0.000	0.000	0.000	0.000
35	B	45	GLU	-1	-0.875	-0.916	57.226	-0.023	-0.023	0.000	0.000	0.000	0.000
36	B	46	GLY	0	-0.003	-0.021	58.811	0.001	0.001	0.000	0.000	0.000	0.000
37	B	47	ASP	-1	-0.911	-0.953	54.683	-0.020	-0.020	0.000	0.000	0.000	0.000
38	B	48	LEU	0	0.043	0.011	54.670	0.001	0.001	0.000	0.000	0.000	0.000
39	B	49	ALA	0	-0.031	-0.008	58.438	0.001	0.001	0.000	0.000	0.000	0.000
40	B	50	ASP	-1	-0.873	-0.931	61.044	-0.013	-0.013	0.000	0.000	0.000	0.000
41	B	51	ILE	0	-0.010	-0.014	56.161	0.001	0.001	0.000	0.000	0.000	0.000
42	B	52	LYS	1	0.752	0.855	60.355	0.021	0.021	0.000	0.000	0.000	0.000
43	B	53	SER	0	-0.023	-0.023	62.376	0.001	0.001	0.000	0.000	0.000	0.000
44	B	54	SER	0	-0.085	-0.046	62.404	0.001	0.001	0.000	0.000	0.000	0.000
45	B	55	LEU	0	0.014	0.001	59.824	0.001	0.001	0.000	0.000	0.000	0.000
46	B	56	VAL	0	-0.035	-0.004	64.270	0.000	0.000	0.000	0.000	0.000	0.000
47	B	57	ASN	0	0.006	0.011	67.560	0.000	0.000	0.000	0.000	0.000	0.000
48	B	58	GLU	-1	-0.907	-0.941	63.099	-0.007	-0.007	0.000	0.000	0.000	0.000
49	B	59	SER	0	-0.136	-0.062	67.473	0.000	0.000	0.000	0.000	0.000	0.000
50	B	60	GLU	-1	-1.022	-1.002	69.151	-0.008	-0.008	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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