FMO DATABASE

FMODB ID: 5371Z

Calculation Name: 2GL7-B-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: B

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	29
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-70132.601913
FMO2-HF: Nuclear repulsion	58912.025844
FMO2-HF: Total energy	-11220.576069
FMO2-MP2: Total energy	-11253.508871

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:12:LEU)

Summations of interaction energy for fragment #1(B: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.
-3.381	-1.088	-0.017	-1.257	-1.018	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.030

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	B	14	ALA	0	-0.037	-0.018	3.703	-1.683	0.610	-0.017	-1.257	-1.018	0.001
4	B	15	ASN	0	0.004	-0.001	6.121	-0.664	-0.664	0.000	0.000	0.000	0.000
5	B	16	ASP	-1	-0.897	-0.933	7.595	-0.840	-0.840	0.000	0.000	0.000	0.000
6	B	17	GLU	-1	-0.983	-1.001	10.243	-0.162	-0.162	0.000	0.000	0.000	0.000
7	B	18	LEU	0	-0.059	-0.022	13.699	0.013	0.013	0.000	0.000	0.000	0.000
8	B	19	ILE	0	0.038	0.020	17.250	0.023	0.023	0.000	0.000	0.000	0.000
9	B	20	SER	0	-0.041	-0.031	20.250	0.002	0.002	0.000	0.000	0.000	0.000
10	B	21	PHE	0	0.020	0.013	22.380	0.014	0.014	0.000	0.000	0.000	0.000
11	B	22	LYS	1	0.877	0.913	25.762	0.104	0.104	0.000	0.000	0.000	0.000
12	B	23	ASP	-1	-0.903	-0.946	29.638	-0.060	-0.060	0.000	0.000	0.000	0.000
13	B	24	GLU	-1	-0.963	-0.968	32.404	-0.061	-0.061	0.000	0.000	0.000	0.000
14	B	25	GLY	0	-0.026	0.002	35.713	0.001	0.001	0.000	0.000	0.000	0.000
15	B	26	GLU	-1	-0.916	-0.966	37.353	-0.038	-0.038	0.000	0.000	0.000	0.000
16	B	27	GLN	0	-0.096	-0.040	41.062	0.000	0.000	0.000	0.000	0.000	0.000
17	B	38	GLU	-1	-0.836	-0.919	49.790	-0.032	-0.032	0.000	0.000	0.000	0.000
18	B	39	ARG	1	0.824	0.869	51.725	0.031	0.031	0.000	0.000	0.000	0.000
19	B	40	ASP	-1	-0.848	-0.897	50.939	-0.040	-0.040	0.000	0.000	0.000	0.000
20	B	41	LEU	0	0.054	0.006	49.750	0.001	0.001	0.000	0.000	0.000	0.000
21	B	42	ALA	0	-0.109	-0.041	53.771	0.001	0.001	0.000	0.000	0.000	0.000
22	B	43	ASP	-1	-0.846	-0.919	56.758	-0.029	-0.029	0.000	0.000	0.000	0.000
23	B	44	VAL	0	0.012	0.006	53.001	0.000	0.000	0.000	0.000	0.000	0.000
24	B	45	LYS	1	0.919	0.948	54.910	0.034	0.034	0.000	0.000	0.000	0.000
25	B	46	SER	0	-0.013	-0.007	58.173	0.001	0.001	0.000	0.000	0.000	0.000
26	B	47	SER	0	0.026	0.019	59.104	0.001	0.001	0.000	0.000	0.000	0.000
27	B	48	LEU	0	-0.062	-0.021	56.319	0.000	0.000	0.000	0.000	0.000	0.000
28	B	49	VAL	0	-0.051	-0.023	59.938	0.000	0.000	0.000	0.000	0.000	0.000
29	B	50	ASN	0	-0.070	-0.021	63.172	0.002	0.002	0.000	0.000	0.000	0.000

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