FMO DATABASE

FMODB ID: 2278R

Calculation Name: 1G3J-D-Xray319

Preferred Name: Catenin beta-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1G3J

Chain ID: D

ChEMBL ID: CHEMBL5866

UniProt ID: P35222

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	38
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-87031.882552
FMO2-HF: Nuclear repulsion	73995.684793
FMO2-HF: Total energy	-13036.197758
FMO2-MP2: Total energy	-13074.62139

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(D:1:ACE )

Summations of interaction energy for fragment #1(D:1:ACE )

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.
0.399	1.591	-0.005	-0.55	-0.636	-0.002

Interaction energy analysis for fragmet #1(D:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.000

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	D	3	GLN	0	0.012	-0.015	3.851	0.648	1.773	-0.005	-0.545	-0.574	-0.002
4	D	4	LEU	0	0.037	0.023	4.941	0.190	0.257	0.000	-0.005	-0.062	0.000
5	D	5	ASN	0	-0.045	-0.016	6.214	-0.148	-0.148	0.000	0.000	0.000	0.000
6	D	6	SER	0	-0.012	-0.006	8.692	-0.007	-0.007	0.000	0.000	0.000	0.000
7	D	7	GLY	0	0.015	0.022	11.091	-0.016	-0.016	0.000	0.000	0.000	0.000
8	D	8	GLY	0	-0.025	-0.025	12.880	-0.036	-0.036	0.000	0.000	0.000	0.000
9	D	9	GLY	0	0.004	-0.006	13.432	0.032	0.032	0.000	0.000	0.000	0.000
10	D	10	ASP	-1	-0.835	-0.905	15.948	-0.171	-0.171	0.000	0.000	0.000	0.000
11	D	11	GLU	-1	-0.976	-0.988	18.636	-0.145	-0.145	0.000	0.000	0.000	0.000
12	D	12	LEU	0	-0.110	-0.053	21.798	0.016	0.016	0.000	0.000	0.000	0.000
13	D	13	GLY	0	-0.039	-0.013	21.751	0.013	0.013	0.000	0.000	0.000	0.000
14	D	14	ALA	0	-0.052	-0.031	18.573	-0.012	-0.012	0.000	0.000	0.000	0.000
15	D	15	ASN	0	-0.006	-0.007	14.848	0.000	0.000	0.000	0.000	0.000	0.000
16	D	16	ASP	-1	-0.909	-0.937	18.592	-0.015	-0.015	0.000	0.000	0.000	0.000
17	D	17	GLU	-1	-0.889	-0.975	15.642	0.043	0.043	0.000	0.000	0.000	0.000
18	D	18	LEU	0	-0.064	-0.028	19.779	0.005	0.005	0.000	0.000	0.000	0.000
19	D	19	ILE	0	0.039	0.028	20.519	0.012	0.012	0.000	0.000	0.000	0.000
20	D	20	ARG	1	0.894	0.928	19.294	-0.054	-0.054	0.000	0.000	0.000	0.000
21	D	21	PHE	0	0.037	0.020	23.607	0.009	0.009	0.000	0.000	0.000	0.000
22	D	22	LYS	1	0.907	0.938	24.200	-0.073	-0.073	0.000	0.000	0.000	0.000
23	D	23	ASP	-1	-0.943	-0.965	28.463	0.054	0.054	0.000	0.000	0.000	0.000
24	D	24	GLU	-1	-0.971	-0.965	31.567	0.042	0.042	0.000	0.000	0.000	0.000
25	D	25	NME	0	0.007	0.006	34.353	0.001	0.001	0.000	0.000	0.000	0.000
26	D	39	ACE	0	-0.036	-0.031	56.636	0.000	0.000	0.000	0.000	0.000	0.000
27	D	40	ASP	-1	-0.872	-0.946	51.549	0.021	0.021	0.000	0.000	0.000	0.000
28	D	41	LEU	0	0.053	0.031	51.323	-0.001	-0.001	0.000	0.000	0.000	0.000
29	D	42	ALA	0	-0.084	-0.049	55.543	-0.001	-0.001	0.000	0.000	0.000	0.000
30	D	43	ASP	-1	-0.832	-0.924	58.903	0.014	0.014	0.000	0.000	0.000	0.000
31	D	44	VAL	0	-0.004	0.001	55.865	-0.001	-0.001	0.000	0.000	0.000	0.000
32	D	45	LYS	1	0.942	0.958	55.968	-0.018	-0.018	0.000	0.000	0.000	0.000
33	D	46	SER	0	-0.016	0.006	59.969	-0.001	-0.001	0.000	0.000	0.000	0.000
34	D	47	SER	0	0.024	0.001	62.703	-0.001	-0.001	0.000	0.000	0.000	0.000
35	D	48	LEU	0	-0.069	-0.013	59.009	0.000	0.000	0.000	0.000	0.000	0.000
36	D	49	VAL	0	-0.043	-0.019	62.910	0.000	0.000	0.000	0.000	0.000	0.000
37	D	50	ASN	0	-0.060	-0.023	65.446	-0.001	-0.001	0.000	0.000	0.000	0.000
38	D	51	NME	0	-0.002	0.006	67.736	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:1:ACE )