FMO DATABASE

FMODB ID: Q1R2Y

Calculation Name: 2GL7-E-Xray372

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: 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	28
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-63394.418516
FMO2-HF: Nuclear repulsion	52701.445894
FMO2-HF: Total energy	-10692.972622
FMO2-MP2: Total energy	-10724.291334

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:12:LEU)

Summations of interaction energy for fragment #1(E:12:LEU)

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.
-6.03	-3.152	-0.022	-1.687	-1.169	0.004

Interaction energy analysis for fragmet #1(E:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.002

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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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	E	14	ALA	0	-0.049	-0.022	3.619	-3.157	-0.279	-0.022	-1.687	-1.169	0.004
4	E	15	ASN	0	0.002	0.000	6.373	-0.771	-0.771	0.000	0.000	0.000	0.000
5	E	16	ASP	-1	-0.890	-0.932	7.712	-1.379	-1.379	0.000	0.000	0.000	0.000
6	E	17	GLU	-1	-0.987	-1.001	10.727	-0.526	-0.526	0.000	0.000	0.000	0.000
7	E	18	LEU	0	-0.049	-0.021	13.911	0.029	0.029	0.000	0.000	0.000	0.000
8	E	19	ILE	0	0.015	0.007	17.598	0.021	0.021	0.000	0.000	0.000	0.000
9	E	20	SER	0	-0.040	-0.019	20.655	0.015	0.015	0.000	0.000	0.000	0.000
10	E	21	PHE	0	0.017	-0.005	22.813	0.009	0.009	0.000	0.000	0.000	0.000
11	E	22	LYS	1	0.885	0.928	26.828	0.190	0.190	0.000	0.000	0.000	0.000
12	E	23	ASP	-1	-0.901	-0.942	30.233	-0.139	-0.139	0.000	0.000	0.000	0.000
13	E	24	GLU	-1	-0.967	-0.975	33.137	-0.117	-0.117	0.000	0.000	0.000	0.000
14	E	25	GLY	0	-0.026	-0.004	36.329	0.004	0.004	0.000	0.000	0.000	0.000
15	E	26	GLU	-1	-0.954	-1.001	38.717	-0.086	-0.086	0.000	0.000	0.000	0.000
16	E	27	GLN	0	-0.087	-0.022	42.369	0.004	0.004	0.000	0.000	0.000	0.000
17	E	28	GLU	-1	-0.955	-0.970	45.201	-0.068	-0.068	0.000	0.000	0.000	0.000
18	E	40	ASP	-1	-0.908	-0.959	50.833	-0.076	-0.076	0.000	0.000	0.000	0.000
19	E	41	LEU	0	0.035	0.003	50.686	0.000	0.000	0.000	0.000	0.000	0.000
20	E	42	ALA	0	-0.044	-0.016	54.732	0.002	0.002	0.000	0.000	0.000	0.000
21	E	43	ASP	-1	-0.841	-0.928	58.093	-0.055	-0.055	0.000	0.000	0.000	0.000
22	E	44	VAL	0	0.017	0.024	53.824	0.001	0.001	0.000	0.000	0.000	0.000
23	E	45	LYS	1	0.939	0.963	56.573	0.059	0.059	0.000	0.000	0.000	0.000
24	E	46	SER	0	-0.006	-0.005	58.962	0.002	0.002	0.000	0.000	0.000	0.000
25	E	47	SER	0	-0.007	-0.019	59.810	0.002	0.002	0.000	0.000	0.000	0.000
26	E	48	LEU	0	-0.023	0.007	56.990	0.001	0.001	0.000	0.000	0.000	0.000
27	E	49	VAL	0	-0.045	-0.019	60.700	0.001	0.001	0.000	0.000	0.000	0.000
28	E	50	ASN	0	-0.118	-0.052	63.685	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:12:LEU)