FMO DATABASE

FMODB ID: 7G9ZK

Calculation Name: 1JDH-B-Xray372

Preferred Name: Catenin beta-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1JDH

Chain ID: B

ChEMBL ID: CHEMBL5866

UniProt ID: P35222

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	38
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-109543.698193
FMO2-HF: Nuclear repulsion	95036.440348
FMO2-HF: Total energy	-14507.257844
FMO2-MP2: Total energy	-14549.762846

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.
-1.251	1.12	-0.017	-1.199	-1.154	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 : -0.021 / 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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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	-0.032	-0.011	3.705	-0.300	2.071	-0.017	-1.199	-1.154	0.001
4	B	15	ASN	0	0.023	0.018	6.534	0.054	0.054	0.000	0.000	0.000	0.000
5	B	16	ASP	-1	-0.921	-0.957	8.485	-0.899	-0.899	0.000	0.000	0.000	0.000
6	B	17	GLU	-1	-0.986	-1.002	10.530	0.114	0.114	0.000	0.000	0.000	0.000
7	B	18	LEU	0	-0.055	-0.024	14.211	-0.045	-0.045	0.000	0.000	0.000	0.000
8	B	19	ILE	0	0.033	0.020	17.518	0.009	0.009	0.000	0.000	0.000	0.000
9	B	20	SER	0	-0.074	-0.034	20.569	0.010	0.010	0.000	0.000	0.000	0.000
10	B	21	PHE	0	0.033	0.012	22.746	-0.006	-0.006	0.000	0.000	0.000	0.000
11	B	22	LYS	1	0.910	0.965	26.970	0.009	0.009	0.000	0.000	0.000	0.000
12	B	23	ASP	-1	-0.910	-0.959	29.402	-0.027	-0.027	0.000	0.000	0.000	0.000
13	B	24	GLU	-1	-0.905	-0.970	28.182	-0.073	-0.073	0.000	0.000	0.000	0.000
14	B	25	GLY	0	-0.042	-0.019	31.088	0.000	0.000	0.000	0.000	0.000	0.000
15	B	26	GLU	-1	-0.876	-0.956	32.687	-0.012	-0.012	0.000	0.000	0.000	0.000
16	B	27	GLN	0	-0.021	-0.010	34.959	0.004	0.004	0.000	0.000	0.000	0.000
17	B	28	GLU	-1	-0.915	-0.957	36.864	-0.040	-0.040	0.000	0.000	0.000	0.000
18	B	29	GLU	-1	-0.941	-0.973	37.866	-0.024	-0.024	0.000	0.000	0.000	0.000
19	B	30	LYS	1	0.835	0.943	36.153	0.021	0.021	0.000	0.000	0.000	0.000
20	B	31	SER	0	-0.100	-0.051	40.625	0.001	0.001	0.000	0.000	0.000	0.000
21	B	32	SER	0	-0.051	-0.024	42.486	0.000	0.000	0.000	0.000	0.000	0.000
22	B	33	GLU	-1	-0.896	-0.933	44.261	-0.020	-0.020	0.000	0.000	0.000	0.000
23	B	34	ASN	0	0.007	-0.006	45.061	-0.005	-0.005	0.000	0.000	0.000	0.000
24	B	35	SER	0	0.022	0.015	45.450	0.001	0.001	0.000	0.000	0.000	0.000
25	B	36	SER	0	-0.019	-0.010	47.151	0.001	0.001	0.000	0.000	0.000	0.000
26	B	37	ALA	0	0.016	-0.006	47.802	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	38	GLU	-1	-0.828	-0.923	49.799	-0.024	-0.024	0.000	0.000	0.000	0.000
28	B	39	ARG	1	0.781	0.866	46.692	0.038	0.038	0.000	0.000	0.000	0.000
29	B	40	ASP	-1	-0.806	-0.878	49.245	-0.039	-0.039	0.000	0.000	0.000	0.000
30	B	41	LEU	0	-0.007	-0.014	49.409	0.000	0.000	0.000	0.000	0.000	0.000
31	B	42	ALA	0	0.004	0.019	53.179	0.001	0.001	0.000	0.000	0.000	0.000
32	B	43	ASP	-1	-0.880	-0.955	56.295	-0.027	-0.027	0.000	0.000	0.000	0.000
33	B	44	VAL	0	-0.033	-0.010	52.043	0.001	0.001	0.000	0.000	0.000	0.000
34	B	45	LYS	1	0.846	0.913	55.151	0.023	0.023	0.000	0.000	0.000	0.000
35	B	46	SER	0	-0.036	-0.012	57.309	0.001	0.001	0.000	0.000	0.000	0.000
36	B	47	SER	0	-0.041	-0.015	57.795	0.001	0.001	0.000	0.000	0.000	0.000
37	B	48	LEU	0	-0.041	-0.009	55.253	0.001	0.001	0.000	0.000	0.000	0.000
38	B	49	VAL	0	-0.058	-0.018	58.573	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)