FMO DATABASE

FMODB ID: ZYR3N

Calculation Name: 3OUX-B-Xray320

Preferred Name: Catenin beta-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3OUX

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	52
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-165437.710123
FMO2-HF: Nuclear repulsion	145394.865384
FMO2-HF: Total energy	-20042.84474
FMO2-MP2: Total energy	-20099.869089

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.
-0.668	0.489	-0.007	-0.508	-0.641	-0.001

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 : -0.019 / q_NPA : -0.025

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	12	ASP	-1	-0.870	-0.927	3.809	-0.230	0.927	-0.007	-0.508	-0.641	-0.001
4	B	13	PRO	0	-0.047	-0.036	6.813	0.042	0.042	0.000	0.000	0.000	0.000
5	B	14	GLU	-1	-0.920	-0.957	9.100	-0.180	-0.180	0.000	0.000	0.000	0.000
6	B	15	LEU	0	-0.041	-0.019	9.694	0.041	0.041	0.000	0.000	0.000	0.000
7	B	16	CYS	0	-0.059	-0.033	12.964	0.053	0.053	0.000	0.000	0.000	0.000
8	B	17	ALA	0	-0.030	0.000	15.694	0.044	0.044	0.000	0.000	0.000	0.000
9	B	18	THR	0	-0.014	-0.001	17.395	-0.012	-0.012	0.000	0.000	0.000	0.000
10	B	19	ASP	-1	-0.927	-0.956	18.612	-0.203	-0.203	0.000	0.000	0.000	0.000
11	B	20	GLU	-1	-1.002	-1.006	20.984	-0.075	-0.075	0.000	0.000	0.000	0.000
12	B	21	MET	0	-0.048	-0.031	24.265	0.002	0.002	0.000	0.000	0.000	0.000
13	B	22	ILE	0	0.035	0.025	27.355	0.005	0.005	0.000	0.000	0.000	0.000
14	B	23	PRO	0	-0.061	-0.036	29.792	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	24	PHE	0	0.023	0.010	30.811	0.004	0.004	0.000	0.000	0.000	0.000
16	B	25	LYS	1	0.902	0.937	35.438	0.042	0.042	0.000	0.000	0.000	0.000
17	B	26	ASP	-1	-0.857	-0.901	39.215	-0.034	-0.034	0.000	0.000	0.000	0.000
18	B	27	GLU	-1	-0.996	-1.004	37.178	-0.037	-0.037	0.000	0.000	0.000	0.000
19	B	28	GLY	0	-0.034	-0.012	41.128	0.000	0.000	0.000	0.000	0.000	0.000
20	B	29	ASP	-1	-0.893	-0.968	41.984	-0.018	-0.018	0.000	0.000	0.000	0.000
21	B	30	PRO	0	0.079	0.031	43.523	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	31	GLN	0	0.006	-0.001	45.822	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	32	LYS	1	0.847	0.927	40.185	0.020	0.020	0.000	0.000	0.000	0.000
24	B	33	GLU	-1	-0.867	-0.924	39.694	-0.036	-0.036	0.000	0.000	0.000	0.000
25	B	34	LYS	1	0.845	0.934	41.957	0.021	0.021	0.000	0.000	0.000	0.000
26	B	35	ILE	0	-0.028	-0.013	42.477	0.000	0.000	0.000	0.000	0.000	0.000
27	B	36	PHE	0	-0.025	-0.013	42.759	0.001	0.001	0.000	0.000	0.000	0.000
28	B	37	ALA	0	-0.034	-0.021	44.548	0.001	0.001	0.000	0.000	0.000	0.000
29	B	38	GLU	-1	-0.900	-0.951	46.919	-0.014	-0.014	0.000	0.000	0.000	0.000
30	B	39	ILE	0	-0.044	-0.034	47.330	0.000	0.000	0.000	0.000	0.000	0.000
31	B	40	SER	0	-0.011	-0.012	51.726	0.000	0.000	0.000	0.000	0.000	0.000
32	B	41	HIS	0	-0.027	0.003	51.998	0.001	0.001	0.000	0.000	0.000	0.000
33	B	42	PRO	0	-0.007	0.009	55.477	0.001	0.001	0.000	0.000	0.000	0.000
34	B	43	GLU	-1	-0.981	-0.995	58.093	-0.014	-0.014	0.000	0.000	0.000	0.000
35	B	44	GLU	-1	-0.909	-0.961	57.079	-0.021	-0.021	0.000	0.000	0.000	0.000
36	B	45	GLU	-1	-0.954	-0.972	59.961	-0.018	-0.018	0.000	0.000	0.000	0.000
37	B	46	GLY	0	-0.009	-0.016	62.250	0.000	0.000	0.000	0.000	0.000	0.000
38	B	47	ASP	-1	-0.870	-0.934	57.120	-0.020	-0.020	0.000	0.000	0.000	0.000
39	B	48	LEU	0	0.005	-0.022	57.898	0.000	0.000	0.000	0.000	0.000	0.000
40	B	49	ALA	0	-0.024	-0.012	61.459	0.000	0.000	0.000	0.000	0.000	0.000
41	B	50	ASP	-1	-0.878	-0.940	63.555	-0.016	-0.016	0.000	0.000	0.000	0.000
42	B	51	ILE	0	-0.017	-0.007	59.901	0.000	0.000	0.000	0.000	0.000	0.000
43	B	52	LYS	1	0.869	0.932	63.663	0.018	0.018	0.000	0.000	0.000	0.000
44	B	53	SER	0	-0.018	-0.006	65.771	0.000	0.000	0.000	0.000	0.000	0.000
45	B	54	SER	0	-0.004	0.002	65.525	0.000	0.000	0.000	0.000	0.000	0.000
46	B	55	LEU	0	-0.027	-0.024	63.249	0.000	0.000	0.000	0.000	0.000	0.000
47	B	56	VAL	0	-0.042	-0.013	67.369	0.000	0.000	0.000	0.000	0.000	0.000
48	B	57	ASN	0	-0.007	0.001	70.707	0.000	0.000	0.000	0.000	0.000	0.000
49	B	58	GLU	-1	-0.944	-0.970	66.279	-0.019	-0.019	0.000	0.000	0.000	0.000
50	B	59	SER	0	-0.098	-0.016	70.820	0.000	0.000	0.000	0.000	0.000	0.000
51	B	60	GLU	-1	-0.968	-1.008	72.675	-0.014	-0.014	0.000	0.000	0.000	0.000
52	B	61	NME	0	-0.069	-0.015	75.694	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:10:ACE )