FMO DATABASE

FMODB ID: 4321N

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	OptH
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	-70122.955115
FMO2-HF: Nuclear repulsion	58902.546951
FMO2-HF: Total energy	-11220.408164
FMO2-MP2: Total energy	-11253.34068

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.
-4.774	-2.154	-0.003	-1.456	-1.162	-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 : -0.039 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	14	ALA	0	-0.042	-0.019	3.466	-2.744	-0.124	-0.003	-1.456	-1.162	-0.001
4	B	15	ASN	0	0.007	0.000	6.001	-0.667	-0.667	0.000	0.000	0.000	0.000
5	B	16	ASP	-1	-0.901	-0.934	7.488	-0.830	-0.830	0.000	0.000	0.000	0.000
6	B	17	GLU	-1	-0.969	-1.000	10.194	-0.534	-0.534	0.000	0.000	0.000	0.000
7	B	18	LEU	0	-0.065	-0.021	13.637	0.053	0.053	0.000	0.000	0.000	0.000
8	B	19	ILE	0	0.036	0.021	17.083	0.005	0.005	0.000	0.000	0.000	0.000
9	B	20	SER	0	-0.068	-0.041	20.175	0.015	0.015	0.000	0.000	0.000	0.000
10	B	21	PHE	0	0.015	0.005	22.455	0.010	0.010	0.000	0.000	0.000	0.000
11	B	22	LYS	1	0.907	0.933	26.001	0.163	0.163	0.000	0.000	0.000	0.000
12	B	23	ASP	-1	-0.899	-0.948	29.478	-0.092	-0.092	0.000	0.000	0.000	0.000
13	B	24	GLU	-1	-0.964	-0.967	32.342	-0.081	-0.081	0.000	0.000	0.000	0.000
14	B	25	GLY	0	-0.037	-0.002	35.595	0.004	0.004	0.000	0.000	0.000	0.000
15	B	26	GLU	-1	-0.931	-0.973	37.289	-0.061	-0.061	0.000	0.000	0.000	0.000
16	B	27	GLN	0	-0.071	-0.028	40.993	0.004	0.004	0.000	0.000	0.000	0.000
17	B	38	GLU	-1	-0.837	-0.916	49.545	-0.033	-0.033	0.000	0.000	0.000	0.000
18	B	39	ARG	1	0.821	0.860	51.500	0.030	0.030	0.000	0.000	0.000	0.000
19	B	40	ASP	-1	-0.831	-0.885	50.709	-0.030	-0.030	0.000	0.000	0.000	0.000
20	B	41	LEU	0	0.021	-0.008	49.661	0.001	0.001	0.000	0.000	0.000	0.000
21	B	42	ALA	0	-0.080	-0.028	53.396	0.001	0.001	0.000	0.000	0.000	0.000
22	B	43	ASP	-1	-0.864	-0.932	56.375	-0.024	-0.024	0.000	0.000	0.000	0.000
23	B	44	VAL	0	0.012	0.007	52.506	0.001	0.001	0.000	0.000	0.000	0.000
24	B	45	LYS	1	0.919	0.946	55.115	0.032	0.032	0.000	0.000	0.000	0.000
25	B	46	SER	0	-0.025	-0.014	57.639	0.001	0.001	0.000	0.000	0.000	0.000
26	B	47	SER	0	-0.028	-0.008	58.615	0.001	0.001	0.000	0.000	0.000	0.000
27	B	48	LEU	0	-0.010	-0.002	55.934	0.000	0.000	0.000	0.000	0.000	0.000
28	B	49	VAL	0	-0.063	-0.027	59.404	0.000	0.000	0.000	0.000	0.000	0.000
29	B	50	ASN	0	-0.035	0.004	62.629	0.001	0.001	0.000	0.000	0.000	0.000

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