FMO DATABASE

FMODB ID: 3Q18L

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	OptHSide
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	-76810.338611
FMO2-HF: Nuclear repulsion	64918.016402
FMO2-HF: Total energy	-11892.322209
FMO2-MP2: Total energy	-11927.237267

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.
0.409	2.731	4.451	-2.746	-4.027	0.008

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 : -0.966 / q_NPA : -1.001

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	0.008	0.025	1.874	-9.684	-7.188	4.461	-3.179	-3.777	0.008
4	C	21	PRO	0	-0.027	-0.016	3.355	-0.838	-1.012	-0.010	0.433	-0.250	0.000
5	C	22	ARG	1	0.972	0.980	5.682	-25.631	-25.631	0.000	0.000	0.000	0.000
6	C	23	PRO	0	-0.008	-0.007	5.872	-3.612	-3.612	0.000	0.000	0.000	0.000
7	C	24	PRO	0	-0.003	0.001	9.090	-0.012	-0.012	0.000	0.000	0.000	0.000
8	C	25	VAL	0	-0.023	-0.022	12.358	0.868	0.868	0.000	0.000	0.000	0.000
9	C	26	PRO	0	-0.017	-0.010	13.162	-0.962	-0.962	0.000	0.000	0.000	0.000
10	C	27	GLY	0	-0.013	-0.009	16.385	-0.102	-0.102	0.000	0.000	0.000	0.000
11	C	28	GLU	-1	-0.959	-0.966	19.915	12.372	12.372	0.000	0.000	0.000	0.000
12	C	29	GLU	-1	-0.950	-0.969	22.593	12.830	12.830	0.000	0.000	0.000	0.000
13	C	30	GLY	0	-0.037	-0.017	25.037	-0.400	-0.400	0.000	0.000	0.000	0.000
14	C	60	THR	0	0.002	-0.009	32.097	-0.068	-0.068	0.000	0.000	0.000	0.000
15	C	61	PRO	0	0.017	-0.004	32.192	-0.119	-0.119	0.000	0.000	0.000	0.000
16	C	62	ARG	1	0.843	0.933	30.961	-8.287	-8.287	0.000	0.000	0.000	0.000
17	C	63	ARG	1	0.797	0.861	25.341	-10.746	-10.746	0.000	0.000	0.000	0.000
18	C	64	SER	0	0.001	0.008	26.233	-0.137	-0.137	0.000	0.000	0.000	0.000
19	C	65	ASP	-1	-0.835	-0.887	25.883	11.053	11.053	0.000	0.000	0.000	0.000
20	C	66	LEU	0	-0.023	-0.012	28.026	-0.212	-0.212	0.000	0.000	0.000	0.000
21	C	67	ASP	-1	-0.880	-0.940	30.665	8.188	8.188	0.000	0.000	0.000	0.000
22	C	68	LEU	0	-0.025	-0.023	29.895	-0.031	-0.031	0.000	0.000	0.000	0.000
23	C	69	GLY	0	-0.009	0.012	33.503	-0.073	-0.073	0.000	0.000	0.000	0.000
24	C	70	TYR	0	-0.005	-0.008	34.646	0.225	0.225	0.000	0.000	0.000	0.000
25	C	71	GLU	-1	-0.845	-0.929	31.448	8.956	8.956	0.000	0.000	0.000	0.000
26	C	72	PRO	0	-0.056	-0.023	35.418	-0.192	-0.192	0.000	0.000	0.000	0.000
27	C	73	GLU	-1	-0.926	-0.953	37.566	7.132	7.132	0.000	0.000	0.000	0.000
28	C	74	GLY	0	-0.005	-0.012	38.894	-0.144	-0.144	0.000	0.000	0.000	0.000
29	C	75	SER	0	-0.038	-0.030	35.958	0.160	0.160	0.000	0.000	0.000	0.000
30	C	76	ALA	0	0.013	0.006	33.362	-0.145	-0.145	0.000	0.000	0.000	0.000
31	C	77	SER	0	-0.033	-0.024	35.031	-0.006	-0.006	0.000	0.000	0.000	0.000
32	C	78	PRO	0	0.007	0.032	36.928	0.026	0.026	0.000	0.000	0.000	0.000

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