FMO DATABASE

FMODB ID: YY382

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

Total energy (hartree)

FMO2-HF: Electronic energy	-70601.180693
FMO2-HF: Nuclear repulsion	59380.357068
FMO2-HF: Total energy	-11220.823625
FMO2-MP2: Total energy	-11253.783547

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.
-1.472	0.618	-0.018	-1.184	-0.888	0

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 : -0.033 / q_NPA : -0.032

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].
3	B	14	ALA	0	-0.026	-0.004	3.871	-0.203	1.887	-0.018	-1.184	-0.888
4	B	15	ASN	0	-0.045	-0.025	5.911	-0.454	-0.454	0.000	0.000	0.000
5	B	16	ASP	-1	-0.906	-0.933	7.968	-0.771	-0.771	0.000	0.000	0.000
6	B	17	GLU	-1	-0.940	-0.980	10.203	-0.004	-0.004	0.000	0.000	0.000
7	B	18	LEU	0	-0.026	-0.020	13.603	-0.007	-0.007	0.000	0.000	0.000
8	B	19	ILE	0	0.025	0.016	17.263	0.026	0.026	0.000	0.000	0.000
9	B	20	SER	0	0.014	0.017	20.312	-0.004	-0.004	0.000	0.000	0.000
10	B	21	PHE	0	0.008	-0.015	22.398	0.013	0.013	0.000	0.000	0.000
11	B	22	LYS	1	0.806	0.876	25.492	0.063	0.063	0.000	0.000	0.000
12	B	23	ASP	-1	-0.854	-0.906	29.292	-0.040	-0.040	0.000	0.000	0.000
13	B	24	GLU	-1	-0.966	-0.977	32.120	-0.041	-0.041	0.000	0.000	0.000
14	B	25	GLY	0	-0.060	-0.018	35.460	0.000	0.000	0.000	0.000	0.000
15	B	26	GLU	-1	-0.854	-0.932	37.311	-0.023	-0.023	0.000	0.000	0.000
16	B	27	GLN	0	-0.155	-0.069	41.075	-0.001	-0.001	0.000	0.000	0.000
17	B	38	GLU	-1	-0.793	-0.896	49.516	-0.024	-0.024	0.000	0.000	0.000
18	B	39	ARG	1	0.855	0.897	51.522	0.023	0.023	0.000	0.000	0.000
19	B	40	ASP	-1	-0.762	-0.875	50.414	-0.031	-0.031	0.000	0.000	0.000
20	B	41	LEU	0	-0.002	-0.011	49.297	0.000	0.000	0.000	0.000	0.000
21	B	42	ALA	0	-0.052	-0.010	53.603	0.001	0.001	0.000	0.000	0.000
22	B	43	ASP	-1	-0.852	-0.908	56.789	-0.023	-0.023	0.000	0.000	0.000
23	B	44	VAL	0	-0.028	-0.009	52.786	0.000	0.000	0.000	0.000	0.000
24	B	45	LYS	1	0.825	0.900	54.232	0.025	0.025	0.000	0.000	0.000
25	B	46	SER	0	-0.027	-0.024	57.721	0.001	0.001	0.000	0.000	0.000
26	B	47	SER	0	0.022	0.004	58.969	0.001	0.001	0.000	0.000	0.000
27	B	48	LEU	0	-0.065	-0.021	56.024	0.000	0.000	0.000	0.000	0.000
28	B	49	VAL	0	-0.047	-0.019	59.693	0.000	0.000	0.000	0.000	0.000
29	B	50	ASN	0	-0.074	-0.027	63.126	0.001	0.001	0.000	0.000	0.000

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