FMO DATABASE

FMODB ID: LJK99

Calculation Name: 3UTM-C-Xray372

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: 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	OptAll
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	32
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-76712.26287
FMO2-HF: Nuclear repulsion	64819.841184
FMO2-HF: Total energy	-11892.421686
FMO2-MP2: Total energy	-11927.331584

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:18:GLU)

Summations of interaction energy for fragment #1(C:18:GLU)

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.
-3.104	1.805	1.974	-3	-3.882	0.006

Interaction energy analysis for fragmet #1(C:18:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.953 / q_NPA : -0.996

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	C	20	ALA	0	0.000	0.009	2.241	-11.687	-7.040	1.964	-3.065	-3.546	0.007
4	C	21	PRO	0	-0.035	-0.023	3.470	-0.793	-0.531	0.010	0.065	-0.336	-0.001
5	C	22	ARG	1	0.932	0.964	5.250	-27.379	-27.379	0.000	0.000	0.000	0.000
6	C	23	PRO	0	0.013	0.010	5.809	-3.912	-3.912	0.000	0.000	0.000	0.000
7	C	24	PRO	0	0.013	0.008	8.845	0.026	0.026	0.000	0.000	0.000	0.000
8	C	25	VAL	0	-0.025	-0.027	11.836	1.162	1.162	0.000	0.000	0.000	0.000
9	C	26	PRO	0	-0.020	-0.016	12.740	-0.969	-0.969	0.000	0.000	0.000	0.000
10	C	27	GLY	0	-0.012	-0.007	15.963	-0.167	-0.167	0.000	0.000	0.000	0.000
11	C	28	GLU	-1	-0.954	-0.958	19.349	12.486	12.486	0.000	0.000	0.000	0.000
12	C	29	GLU	-1	-0.945	-0.967	22.268	12.830	12.830	0.000	0.000	0.000	0.000
13	C	30	GLY	0	-0.043	-0.023	24.819	-0.419	-0.419	0.000	0.000	0.000	0.000
14	C	60	THR	0	0.009	-0.005	32.603	-0.075	-0.075	0.000	0.000	0.000	0.000
15	C	61	PRO	0	0.010	-0.002	32.297	-0.091	-0.091	0.000	0.000	0.000	0.000
16	C	62	ARG	1	0.799	0.899	30.971	-8.397	-8.397	0.000	0.000	0.000	0.000
17	C	63	ARG	1	0.787	0.860	25.162	-10.831	-10.831	0.000	0.000	0.000	0.000
18	C	64	SER	0	0.017	0.009	26.391	-0.202	-0.202	0.000	0.000	0.000	0.000
19	C	65	ASP	-1	-0.837	-0.882	26.206	11.198	11.198	0.000	0.000	0.000	0.000
20	C	66	LEU	0	-0.033	-0.015	28.146	-0.129	-0.129	0.000	0.000	0.000	0.000
21	C	67	ASP	-1	-0.867	-0.930	30.951	8.296	8.296	0.000	0.000	0.000	0.000
22	C	68	LEU	0	-0.005	-0.013	30.353	0.091	0.091	0.000	0.000	0.000	0.000
23	C	69	GLY	0	0.009	0.016	34.118	-0.090	-0.090	0.000	0.000	0.000	0.000
24	C	70	TYR	0	-0.018	-0.018	34.973	0.260	0.260	0.000	0.000	0.000	0.000
25	C	71	GLU	-1	-0.832	-0.914	32.134	8.855	8.855	0.000	0.000	0.000	0.000
26	C	72	PRO	0	-0.050	-0.029	35.873	-0.171	-0.171	0.000	0.000	0.000	0.000
27	C	73	GLU	-1	-0.932	-0.953	37.916	7.135	7.135	0.000	0.000	0.000	0.000
28	C	74	GLY	0	0.001	-0.008	38.661	-0.171	-0.171	0.000	0.000	0.000	0.000
29	C	75	SER	0	-0.038	-0.025	35.831	0.178	0.178	0.000	0.000	0.000	0.000
30	C	76	ALA	0	0.014	0.004	33.562	-0.155	-0.155	0.000	0.000	0.000	0.000
31	C	77	SER	0	-0.028	-0.017	34.907	0.026	0.026	0.000	0.000	0.000	0.000
32	C	78	PRO	0	-0.005	0.023	36.965	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:18:GLU)