FMO DATABASE

FMODB ID: LJM39

Calculation Name: 2GL7-E-Xray319

Preferred Name: beta-catenin-B-cell lymphoma 9 protein complex

Target Type: PROTEIN COMPLEX

Ligand Name:

ligand 3-letter code:

PDB ID: 2GL7

Chain ID: E

ChEMBL ID: CHEMBL3885525

UniProt ID: O00512

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	32
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-66821.874858
FMO2-HF: Nuclear repulsion	55787.100877
FMO2-HF: Total energy	-11034.773981
FMO2-MP2: Total energy	-11067.185592

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(E:11:ACE )

Summations of interaction energy for fragment #1(E:11: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.
1.057	2.067	-0.006	-0.475	-0.528	-0.001

Interaction energy analysis for fragmet #1(E:11:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.006

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	E	13	GLY	0	0.028	0.024	3.847	0.776	1.766	-0.006	-0.472	-0.512	-0.001
4	E	14	ALA	0	-0.046	-0.020	5.105	0.065	0.085	0.000	-0.003	-0.016	0.000
5	E	15	ASN	0	-0.002	-0.002	6.098	0.113	0.113	0.000	0.000	0.000	0.000
6	E	16	ASP	-1	-0.893	-0.933	8.277	-0.066	-0.066	0.000	0.000	0.000	0.000
7	E	17	GLU	-1	-0.969	-0.994	11.504	0.191	0.191	0.000	0.000	0.000	0.000
8	E	18	LEU	0	-0.059	-0.026	14.381	-0.025	-0.025	0.000	0.000	0.000	0.000
9	E	19	ILE	0	0.017	0.009	18.016	-0.001	-0.001	0.000	0.000	0.000	0.000
10	E	20	SER	0	-0.065	-0.029	21.178	0.002	0.002	0.000	0.000	0.000	0.000
11	E	21	PHE	0	0.040	0.006	23.834	-0.007	-0.007	0.000	0.000	0.000	0.000
12	E	22	LYS	1	0.891	0.931	27.121	-0.058	-0.058	0.000	0.000	0.000	0.000
13	E	23	ASP	-1	-0.902	-0.941	30.560	0.017	0.017	0.000	0.000	0.000	0.000
14	E	24	GLU	-1	-0.971	-0.982	33.627	0.028	0.028	0.000	0.000	0.000	0.000
15	E	25	GLY	0	-0.025	-0.003	36.739	-0.001	-0.001	0.000	0.000	0.000	0.000
16	E	26	GLU	-1	-0.976	-1.009	39.280	0.015	0.015	0.000	0.000	0.000	0.000
17	E	27	GLN	0	-0.087	-0.026	42.893	-0.002	-0.002	0.000	0.000	0.000	0.000
18	E	28	GLU	-1	-0.842	-0.918	45.746	0.009	0.009	0.000	0.000	0.000	0.000
19	E	29	NME	0	-0.095	-0.041	49.434	0.000	0.000	0.000	0.000	0.000	0.000
20	E	39	ACE	0	-0.041	-0.034	57.674	0.000	0.000	0.000	0.000	0.000	0.000
21	E	40	ASP	-1	-0.850	-0.934	51.702	0.006	0.006	0.000	0.000	0.000	0.000
22	E	41	LEU	0	0.024	0.015	51.347	0.000	0.000	0.000	0.000	0.000	0.000
23	E	42	ALA	0	-0.051	-0.020	55.482	0.000	0.000	0.000	0.000	0.000	0.000
24	E	43	ASP	-1	-0.840	-0.921	59.043	0.005	0.005	0.000	0.000	0.000	0.000
25	E	44	VAL	0	0.002	0.003	54.748	0.000	0.000	0.000	0.000	0.000	0.000
26	E	45	LYS	1	0.927	0.955	57.034	-0.010	-0.010	0.000	0.000	0.000	0.000
27	E	46	SER	0	0.007	-0.013	59.683	0.000	0.000	0.000	0.000	0.000	0.000
28	E	47	SER	0	-0.046	-0.020	60.354	0.000	0.000	0.000	0.000	0.000	0.000
29	E	48	LEU	0	0.008	0.013	57.822	0.000	0.000	0.000	0.000	0.000	0.000
30	E	49	VAL	0	-0.049	-0.024	61.405	0.000	0.000	0.000	0.000	0.000	0.000
31	E	50	ASN	0	-0.069	-0.013	64.316	0.000	0.000	0.000	0.000	0.000	0.000
32	E	51	NME	0	-0.021	-0.007	64.843	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:11:ACE )