FMO DATABASE

FMODB ID: 9GNV2

Calculation Name: 2GL7-B-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: B

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	33
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-73795.032045
FMO2-HF: Nuclear repulsion	62232.672303
FMO2-HF: Total energy	-11562.359742
FMO2-MP2: Total energy	-11596.383958

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:ACE )

Summations of interaction energy for fragment #1(B: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.
-0.067	0.959	-0.005	-0.493	-0.528	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.020

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	GLY	0	0.007	0.016	3.864	0.639	1.665	-0.005	-0.493	-0.528	-0.001
4	B	14	ALA	0	-0.037	-0.015	6.263	-0.053	-0.053	0.000	0.000	0.000	0.000
5	B	15	ASN	0	0.009	0.002	9.575	-0.164	-0.164	0.000	0.000	0.000	0.000
6	B	16	ASP	-1	-0.901	-0.934	12.251	-0.316	-0.316	0.000	0.000	0.000	0.000
7	B	17	GLU	-1	-0.968	-0.999	15.042	-0.156	-0.156	0.000	0.000	0.000	0.000
8	B	18	LEU	0	-0.065	-0.021	18.489	0.014	0.014	0.000	0.000	0.000	0.000
9	B	19	ILE	0	0.036	0.021	22.139	0.007	0.007	0.000	0.000	0.000	0.000
10	B	20	SER	0	-0.068	-0.041	24.771	0.001	0.001	0.000	0.000	0.000	0.000
11	B	21	PHE	0	0.015	0.006	26.778	0.006	0.006	0.000	0.000	0.000	0.000
12	B	22	LYS	1	0.908	0.933	30.948	0.066	0.066	0.000	0.000	0.000	0.000
13	B	23	ASP	-1	-0.900	-0.949	34.383	-0.035	-0.035	0.000	0.000	0.000	0.000
14	B	24	GLU	-1	-0.966	-0.968	36.914	-0.038	-0.038	0.000	0.000	0.000	0.000
15	B	25	GLY	0	-0.037	-0.002	40.171	0.001	0.001	0.000	0.000	0.000	0.000
16	B	26	GLU	-1	-0.930	-0.973	41.699	-0.024	-0.024	0.000	0.000	0.000	0.000
17	B	27	GLN	0	-0.058	-0.020	45.360	0.000	0.000	0.000	0.000	0.000	0.000
18	B	28	NME	0	-0.015	-0.010	48.621	0.001	0.001	0.000	0.000	0.000	0.000
19	B	37	ACE	0	0.030	0.002	51.818	0.000	0.000	0.000	0.000	0.000	0.000
20	B	38	GLU	-1	-0.863	-0.933	52.688	-0.017	-0.017	0.000	0.000	0.000	0.000
21	B	39	ARG	1	0.818	0.874	55.803	0.015	0.015	0.000	0.000	0.000	0.000
22	B	40	ASP	-1	-0.834	-0.887	54.768	-0.019	-0.019	0.000	0.000	0.000	0.000
23	B	41	LEU	0	0.019	-0.005	54.176	0.000	0.000	0.000	0.000	0.000	0.000
24	B	42	ALA	0	-0.073	-0.024	57.801	0.000	0.000	0.000	0.000	0.000	0.000
25	B	43	ASP	-1	-0.868	-0.933	60.447	-0.014	-0.014	0.000	0.000	0.000	0.000
26	B	44	VAL	0	0.014	0.008	56.932	0.000	0.000	0.000	0.000	0.000	0.000
27	B	45	LYS	1	0.917	0.947	59.971	0.018	0.018	0.000	0.000	0.000	0.000
28	B	46	SER	0	-0.022	-0.013	62.395	0.000	0.000	0.000	0.000	0.000	0.000
29	B	47	SER	0	-0.029	-0.007	63.061	0.000	0.000	0.000	0.000	0.000	0.000
30	B	48	LEU	0	-0.007	0.000	61.004	0.000	0.000	0.000	0.000	0.000	0.000
31	B	49	VAL	0	-0.070	-0.030	64.247	0.000	0.000	0.000	0.000	0.000	0.000
32	B	50	ASN	0	-0.038	-0.013	67.598	0.001	0.001	0.000	0.000	0.000	0.000
33	B	51	NME	0	0.004	0.015	69.242	0.000	0.000	0.000	0.000	0.000	0.000

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