FMO DATABASE

FMODB ID: LJM99

Calculation Name: 1JDH-B-Xray319

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

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. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-109470.508684
FMO2-HF: Nuclear repulsion	94964.042661
FMO2-HF: Total energy	-14506.466024
FMO2-MP2: Total energy	-14548.986075

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.
-1.099	1.206	-0.006	-1.176	-1.124	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 : -0.020 / q_NPA : -0.029

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	-0.032	-0.012	3.706	-0.158	2.147	-0.006	-1.176	-1.124
4	B	15	ASN	0	0.023	0.018	6.529	0.067	0.067	0.000	0.000	0.000
5	B	16	ASP	-1	-0.921	-0.957	8.479	-0.896	-0.896	0.000	0.000	0.000
6	B	17	GLU	-1	-0.985	-1.002	10.525	0.127	0.127	0.000	0.000	0.000
7	B	18	LEU	0	-0.055	-0.024	14.205	-0.046	-0.046	0.000	0.000	0.000
8	B	19	ILE	0	0.033	0.020	17.513	0.010	0.010	0.000	0.000	0.000
9	B	20	SER	0	-0.074	-0.034	20.564	0.010	0.010	0.000	0.000	0.000
10	B	21	PHE	0	0.033	0.012	22.742	-0.006	-0.006	0.000	0.000	0.000
11	B	22	LYS	1	0.910	0.966	26.966	0.007	0.007	0.000	0.000	0.000
12	B	23	ASP	-1	-0.909	-0.958	29.397	-0.026	-0.026	0.000	0.000	0.000
13	B	24	GLU	-1	-0.906	-0.970	28.178	-0.072	-0.072	0.000	0.000	0.000
14	B	25	GLY	0	-0.041	-0.018	31.084	0.000	0.000	0.000	0.000	0.000
15	B	26	GLU	-1	-0.876	-0.956	32.683	-0.011	-0.011	0.000	0.000	0.000
16	B	27	GLN	0	-0.024	-0.011	34.955	0.004	0.004	0.000	0.000	0.000
17	B	28	GLU	-1	-0.913	-0.955	36.860	-0.039	-0.039	0.000	0.000	0.000
18	B	29	GLU	-1	-0.940	-0.971	37.862	-0.023	-0.023	0.000	0.000	0.000
19	B	30	LYS	1	0.836	0.943	36.145	0.019	0.019	0.000	0.000	0.000
20	B	31	SER	0	-0.105	-0.053	40.622	0.001	0.001	0.000	0.000	0.000
21	B	32	SER	0	-0.050	-0.024	42.482	0.000	0.000	0.000	0.000	0.000
22	B	33	GLU	-1	-0.897	-0.934	44.257	-0.020	-0.020	0.000	0.000	0.000
23	B	34	ASN	0	0.006	-0.007	45.057	-0.005	-0.005	0.000	0.000	0.000
24	B	35	SER	0	0.021	0.013	45.446	0.000	0.000	0.000	0.000	0.000
25	B	36	SER	0	-0.020	-0.011	47.148	0.001	0.001	0.000	0.000	0.000
26	B	37	ALA	0	0.015	-0.007	47.799	-0.002	-0.002	0.000	0.000	0.000
27	B	38	GLU	-1	-0.828	-0.922	49.796	-0.023	-0.023	0.000	0.000	0.000
28	B	39	ARG	1	0.774	0.863	46.692	0.038	0.038	0.000	0.000	0.000
29	B	40	ASP	-1	-0.811	-0.882	49.242	-0.039	-0.039	0.000	0.000	0.000
30	B	41	LEU	0	-0.007	-0.015	49.406	0.000	0.000	0.000	0.000	0.000
31	B	42	ALA	0	0.000	0.017	53.176	0.001	0.001	0.000	0.000	0.000
32	B	43	ASP	-1	-0.884	-0.956	56.292	-0.027	-0.027	0.000	0.000	0.000
33	B	44	VAL	0	-0.042	-0.015	52.040	0.001	0.001	0.000	0.000	0.000
34	B	45	LYS	1	0.837	0.908	55.147	0.023	0.023	0.000	0.000	0.000
35	B	46	SER	0	-0.043	-0.016	57.307	0.001	0.001	0.000	0.000	0.000
36	B	47	SER	0	-0.040	-0.013	57.793	0.001	0.001	0.000	0.000	0.000
37	B	48	LEU	0	-0.073	-0.026	55.252	0.000	0.000	0.000	0.000	0.000
38	B	49	VAL	-1	-0.980	-0.976	58.571	-0.017	-0.017	0.000	0.000	0.000

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