FMO DATABASE

FMODB ID: Q17MY

Calculation Name: 3UTM-C-Xray318

Preferred Name: Axin-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3UTM

Chain ID: C

ChEMBL ID: CHEMBL4295996

UniProt ID: O35625

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	36
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-80487.835092
FMO2-HF: Nuclear repulsion	68253.707854
FMO2-HF: Total energy	-12234.127237
FMO2-MP2: Total energy	-12270.115578

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(C:17:ACE )

Summations of interaction energy for fragment #1(C:17: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.
0.52	2.06	-0.006	-0.693	-0.84	-0.002

Interaction energy analysis for fragmet #1(C:17:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.034

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	C	19	ASP	-1	-0.958	-0.973	3.840	-0.039	1.501	-0.006	-0.693	-0.840	-0.002
4	C	20	ALA	0	0.039	0.038	6.038	0.376	0.376	0.000	0.000	0.000	0.000
5	C	21	PRO	0	-0.033	-0.016	7.653	0.012	0.012	0.000	0.000	0.000	0.000
6	C	22	ARG	1	0.971	0.976	7.565	0.011	0.011	0.000	0.000	0.000	0.000
7	C	23	PRO	0	-0.007	-0.005	9.660	0.099	0.099	0.000	0.000	0.000	0.000
8	C	24	PRO	0	0.002	0.000	12.848	0.020	0.020	0.000	0.000	0.000	0.000
9	C	25	VAL	0	-0.020	-0.016	13.933	-0.021	-0.021	0.000	0.000	0.000	0.000
10	C	26	PRO	0	-0.026	-0.014	16.144	0.013	0.013	0.000	0.000	0.000	0.000
11	C	27	GLY	0	-0.012	-0.008	19.419	0.009	0.009	0.000	0.000	0.000	0.000
12	C	28	GLU	-1	-0.951	-0.963	22.378	-0.037	-0.037	0.000	0.000	0.000	0.000
13	C	29	GLU	-1	-0.954	-0.975	24.182	-0.003	-0.003	0.000	0.000	0.000	0.000
14	C	30	GLY	0	-0.007	-0.001	26.379	-0.003	-0.003	0.000	0.000	0.000	0.000
15	C	31	NME	0	-0.034	-0.015	29.703	0.000	0.000	0.000	0.000	0.000	0.000
16	C	59	ACE	0	0.030	0.005	37.117	-0.001	-0.001	0.000	0.000	0.000	0.000
17	C	60	THR	0	-0.003	-0.015	31.663	0.000	0.000	0.000	0.000	0.000	0.000
18	C	61	PRO	0	0.002	-0.001	32.148	0.001	0.001	0.000	0.000	0.000	0.000
19	C	62	ARG	1	0.886	0.946	30.406	-0.059	-0.059	0.000	0.000	0.000	0.000
20	C	63	ARG	1	0.894	0.946	24.370	-0.075	-0.075	0.000	0.000	0.000	0.000
21	C	64	SER	0	0.010	0.010	26.685	-0.003	-0.003	0.000	0.000	0.000	0.000
22	C	65	ASP	-1	-0.923	-0.954	25.999	0.062	0.062	0.000	0.000	0.000	0.000
23	C	66	LEU	0	-0.018	-0.011	27.640	-0.005	-0.005	0.000	0.000	0.000	0.000
24	C	67	ASP	-1	-0.897	-0.949	30.516	0.041	0.041	0.000	0.000	0.000	0.000
25	C	68	LEU	0	-0.012	-0.016	29.236	0.002	0.002	0.000	0.000	0.000	0.000
26	C	69	GLY	0	-0.010	0.011	32.987	0.003	0.003	0.000	0.000	0.000	0.000
27	C	70	TYR	0	-0.003	-0.007	34.348	0.001	0.001	0.000	0.000	0.000	0.000
28	C	71	GLU	-1	-0.918	-0.959	30.632	0.078	0.078	0.000	0.000	0.000	0.000
29	C	72	PRO	0	-0.056	-0.025	34.912	-0.004	-0.004	0.000	0.000	0.000	0.000
30	C	73	GLU	-1	-0.931	-0.955	36.928	0.041	0.041	0.000	0.000	0.000	0.000
31	C	74	GLY	0	-0.002	-0.009	38.222	0.000	0.000	0.000	0.000	0.000	0.000
32	C	75	SER	0	-0.043	-0.030	35.085	0.002	0.002	0.000	0.000	0.000	0.000
33	C	76	ALA	0	0.027	0.009	32.325	-0.001	-0.001	0.000	0.000	0.000	0.000
34	C	77	SER	0	-0.031	-0.021	33.938	0.002	0.002	0.000	0.000	0.000	0.000
35	C	78	PRO	0	-0.024	0.001	35.882	-0.001	-0.001	0.000	0.000	0.000	0.000
36	C	79	NME	0	0.021	0.024	38.451	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:17:ACE )