FMO DATABASE

FMODB ID: R5NR8

Calculation Name: 3OUW-B-Xray320

Preferred Name: Catenin beta-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3OUW

Chain ID: B

ChEMBL ID: CHEMBL4105846

UniProt ID: Q02248

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	32
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-67640.503995
FMO2-HF: Nuclear repulsion	56065.645289
FMO2-HF: Total energy	-11574.858706
FMO2-MP2: Total energy	-11607.011694

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:10:ACE )

Summations of interaction energy for fragment #1(B:10:ACE )

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.
-1.1	0.034	-0.007	-0.512	-0.615	-0.002

Interaction energy analysis for fragmet #1(B:10:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.028

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	12	ASP	-1	-0.902	-0.938	3.806	-0.743	0.391	-0.007	-0.512	-0.615	-0.002
4	B	13	PRO	0	-0.040	-0.039	6.076	0.045	0.045	0.000	0.000	0.000	0.000
5	B	14	GLU	-1	-0.956	-0.977	7.990	-0.158	-0.158	0.000	0.000	0.000	0.000
6	B	15	LEU	0	0.017	0.023	5.194	0.016	0.016	0.000	0.000	0.000	0.000
7	B	16	CYS	0	-0.086	-0.042	9.638	0.073	0.073	0.000	0.000	0.000	0.000
8	B	17	ALA	0	0.004	0.017	12.841	0.060	0.060	0.000	0.000	0.000	0.000
9	B	18	THR	0	-0.014	-0.016	14.885	-0.007	-0.007	0.000	0.000	0.000	0.000
10	B	19	ASP	-1	-0.915	-0.945	17.198	-0.328	-0.328	0.000	0.000	0.000	0.000
11	B	20	GLU	-1	-0.988	-0.996	19.638	-0.112	-0.112	0.000	0.000	0.000	0.000
12	B	21	MET	0	-0.035	-0.020	23.253	0.000	0.000	0.000	0.000	0.000	0.000
13	B	22	ILE	0	-0.001	0.002	26.039	0.011	0.011	0.000	0.000	0.000	0.000
14	B	23	PRO	0	-0.015	0.003	29.292	0.003	0.003	0.000	0.000	0.000	0.000
15	B	24	PHE	0	0.011	-0.006	30.812	0.005	0.005	0.000	0.000	0.000	0.000
16	B	25	LYS	1	0.938	0.938	35.242	0.069	0.069	0.000	0.000	0.000	0.000
17	B	26	NME	0	0.013	0.040	39.000	0.001	0.001	0.000	0.000	0.000	0.000
18	B	47	ACE	0	-0.005	-0.013	58.920	0.000	0.000	0.000	0.000	0.000	0.000
19	B	48	LEU	0	0.023	0.004	56.420	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	49	ALA	0	-0.017	-0.015	60.334	0.001	0.001	0.000	0.000	0.000	0.000
21	B	50	ASP	-1	-0.850	-0.930	60.644	-0.027	-0.027	0.000	0.000	0.000	0.000
22	B	51	ILE	0	0.029	0.001	58.034	0.001	0.001	0.000	0.000	0.000	0.000
23	B	52	LYS	1	0.902	0.958	62.076	0.025	0.025	0.000	0.000	0.000	0.000
24	B	53	SER	0	0.027	0.000	64.069	0.001	0.001	0.000	0.000	0.000	0.000
25	B	54	SER	0	0.003	0.014	64.031	0.001	0.001	0.000	0.000	0.000	0.000
26	B	55	LEU	0	-0.017	0.002	61.937	0.000	0.000	0.000	0.000	0.000	0.000
27	B	56	VAL	0	-0.042	-0.039	65.284	0.000	0.000	0.000	0.000	0.000	0.000
28	B	57	ASN	0	0.095	0.049	68.499	0.001	0.001	0.000	0.000	0.000	0.000
29	B	58	GLU	-1	-1.007	-0.985	63.665	-0.022	-0.022	0.000	0.000	0.000	0.000
30	B	59	SER	0	-0.057	-0.030	67.424	0.000	0.000	0.000	0.000	0.000	0.000
31	B	60	GLU	-1	-1.023	-1.003	69.729	-0.016	-0.016	0.000	0.000	0.000	0.000
32	B	61	NME	0	-0.061	-0.013	72.004	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:10:ACE )