FMO DATABASE

FMODB ID: K3Y43

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

Total energy (hartree)

FMO2-HF: Electronic energy	-63657.396752
FMO2-HF: Nuclear repulsion	52964.261425
FMO2-HF: Total energy	-10693.135327
FMO2-MP2: Total energy	-10724.48026

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.
-4.273	-1.663	-0.02	-1.525	-1.065	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 : -0.009 / q_NPA : -0.003

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	14	ALA	0	-0.030	-0.007	3.868	-1.578	1.032	-0.020	-1.525	-1.065	0.004
4	E	15	ASN	0	-0.047	-0.025	6.382	-0.652	-0.652	0.000	0.000	0.000	0.000
5	E	16	ASP	-1	-0.910	-0.935	8.177	-1.373	-1.373	0.000	0.000	0.000	0.000
6	E	17	GLU	-1	-0.937	-0.977	10.923	-0.500	-0.500	0.000	0.000	0.000	0.000
7	E	18	LEU	0	-0.031	-0.023	14.036	0.021	0.021	0.000	0.000	0.000	0.000
8	E	19	ILE	0	0.023	0.013	17.826	0.025	0.025	0.000	0.000	0.000	0.000
9	E	20	SER	0	-0.027	-0.015	21.177	0.015	0.015	0.000	0.000	0.000	0.000
10	E	21	PHE	0	0.001	-0.011	22.877	0.020	0.020	0.000	0.000	0.000	0.000
11	E	22	LYS	1	0.873	0.925	26.351	0.181	0.181	0.000	0.000	0.000	0.000
12	E	23	ASP	-1	-0.856	-0.913	30.106	-0.130	-0.130	0.000	0.000	0.000	0.000
13	E	24	GLU	-1	-0.994	-0.995	33.101	-0.110	-0.110	0.000	0.000	0.000	0.000
14	E	25	GLY	0	-0.049	-0.015	36.386	0.004	0.004	0.000	0.000	0.000	0.000
15	E	26	GLU	-1	-0.908	-0.963	38.698	-0.080	-0.080	0.000	0.000	0.000	0.000
16	E	27	GLN	0	-0.104	-0.046	42.403	0.000	0.000	0.000	0.000	0.000	0.000
17	E	28	GLU	-1	-0.987	-0.985	45.629	-0.064	-0.064	0.000	0.000	0.000	0.000
18	E	40	ASP	-1	-0.851	-0.933	51.670	-0.071	-0.071	0.000	0.000	0.000	0.000
19	E	41	LEU	0	0.001	-0.013	50.321	0.002	0.002	0.000	0.000	0.000	0.000
20	E	42	ALA	0	-0.045	-0.020	54.450	0.002	0.002	0.000	0.000	0.000	0.000
21	E	43	ASP	-1	-0.827	-0.908	57.701	-0.053	-0.053	0.000	0.000	0.000	0.000
22	E	44	VAL	0	0.004	0.023	53.639	0.001	0.001	0.000	0.000	0.000	0.000
23	E	45	LYS	1	0.939	0.970	56.384	0.056	0.056	0.000	0.000	0.000	0.000
24	E	46	SER	0	-0.021	-0.020	58.774	0.002	0.002	0.000	0.000	0.000	0.000
25	E	47	SER	0	0.006	-0.012	59.632	0.002	0.002	0.000	0.000	0.000	0.000
26	E	48	LEU	0	-0.029	0.003	56.706	0.002	0.002	0.000	0.000	0.000	0.000
27	E	49	VAL	0	-0.057	-0.028	60.508	0.001	0.001	0.000	0.000	0.000	0.000
28	E	50	ASN	0	-0.119	-0.062	63.555	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)