FMO DATABASE

FMODB ID: 4JJVN

Calculation Name: 5UN6-E-Xray372

Preferred Name: Frizzled-8

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5UN6

Chain ID: E

ChEMBL ID: CHEMBL3559689

UniProt ID: Q9H461

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptH
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	89
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-502378.373489
FMO2-HF: Nuclear repulsion	467720.685296
FMO2-HF: Total energy	-34657.688194
FMO2-MP2: Total energy	-34759.788024

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(E:18:ALA)

Summations of interaction energy for fragment #1(E:18:ALA)

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.
-2.864	1.005	0.144	-1.526	-2.487	0.003

Interaction energy analysis for fragmet #1(E:18:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.063 / q_NPA : 0.022

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	E	20	GLU	-1	-0.823	-0.912	2.921	-2.022	0.613	0.062	-1.227	-1.470	0.004
4	E	21	GLN	0	0.031	0.029	3.267	-1.340	-0.258	0.083	-0.279	-0.886	-0.001
5	E	22	LEU	0	0.008	0.005	4.655	0.510	0.662	-0.001	-0.020	-0.131	0.000
6	E	23	LYS	1	0.904	0.939	6.883	-0.516	-0.516	0.000	0.000	0.000	0.000
7	E	24	GLU	-1	-0.901	-0.947	7.946	-0.640	-0.640	0.000	0.000	0.000	0.000
8	E	25	GLY	0	-0.031	-0.028	8.542	0.094	0.094	0.000	0.000	0.000	0.000
9	E	26	MET	0	-0.008	-0.002	10.311	0.079	0.079	0.000	0.000	0.000	0.000
10	E	27	ILE	0	0.034	0.023	12.417	0.049	0.049	0.000	0.000	0.000	0.000
11	E	28	LYS	1	0.999	1.005	11.949	0.484	0.484	0.000	0.000	0.000	0.000
12	E	29	ILE	0	0.009	0.015	13.438	0.034	0.034	0.000	0.000	0.000	0.000
13	E	30	GLU	-1	-0.839	-0.901	16.343	-0.038	-0.038	0.000	0.000	0.000	0.000
14	E	31	GLU	-1	-0.981	-0.992	17.829	-0.148	-0.148	0.000	0.000	0.000	0.000
15	E	32	GLN	0	-0.051	-0.054	18.788	0.024	0.024	0.000	0.000	0.000	0.000
16	E	33	GLY	0	0.014	0.002	20.179	0.013	0.013	0.000	0.000	0.000	0.000
17	E	34	LYS	1	0.928	0.955	22.052	0.082	0.082	0.000	0.000	0.000	0.000
18	E	35	LYS	1	0.855	0.933	22.298	0.140	0.140	0.000	0.000	0.000	0.000
19	E	36	LEU	0	0.000	0.024	24.165	0.006	0.006	0.000	0.000	0.000	0.000
20	E	37	SER	0	-0.003	0.006	26.475	0.008	0.008	0.000	0.000	0.000	0.000
21	E	38	GLU	-1	-0.921	-0.950	29.208	-0.056	-0.056	0.000	0.000	0.000	0.000
22	E	39	THR	0	-0.036	-0.036	31.022	0.007	0.007	0.000	0.000	0.000	0.000
23	E	40	ARG	1	0.925	0.958	30.608	0.060	0.060	0.000	0.000	0.000	0.000
24	E	41	THR	0	-0.011	-0.001	36.669	0.001	0.001	0.000	0.000	0.000	0.000
25	E	42	GLN	0	0.036	0.018	37.622	0.000	0.000	0.000	0.000	0.000	0.000
26	E	43	GLU	-1	-0.895	-0.953	40.431	-0.030	-0.030	0.000	0.000	0.000	0.000
27	E	44	GLU	-1	-0.872	-0.935	41.536	-0.036	-0.036	0.000	0.000	0.000	0.000
28	E	45	LEU	0	-0.035	-0.026	43.457	0.002	0.002	0.000	0.000	0.000	0.000
29	E	46	GLN	0	-0.019	-0.012	45.575	0.001	0.001	0.000	0.000	0.000	0.000
30	E	47	LYS	1	0.934	0.977	43.929	0.034	0.034	0.000	0.000	0.000	0.000
31	E	48	TYR	0	0.012	0.017	47.830	0.001	0.001	0.000	0.000	0.000	0.000
32	E	49	VAL	0	-0.027	-0.032	49.526	0.001	0.001	0.000	0.000	0.000	0.000
33	E	50	ALA	0	0.017	0.018	51.457	0.001	0.001	0.000	0.000	0.000	0.000
34	E	51	ALA	0	0.021	0.018	52.264	0.001	0.001	0.000	0.000	0.000	0.000
35	E	52	VAL	0	-0.004	-0.005	53.330	0.001	0.001	0.000	0.000	0.000	0.000
36	E	53	ALA	0	-0.007	0.002	55.703	0.001	0.001	0.000	0.000	0.000	0.000
37	E	54	THR	0	0.003	-0.002	56.696	0.001	0.001	0.000	0.000	0.000	0.000
38	E	55	PHE	0	-0.001	0.002	58.203	0.001	0.001	0.000	0.000	0.000	0.000
39	E	56	ALA	0	-0.010	-0.014	59.734	0.001	0.001	0.000	0.000	0.000	0.000
40	E	57	LEU	0	-0.046	-0.026	60.643	0.001	0.001	0.000	0.000	0.000	0.000
41	E	58	GLN	0	-0.025	-0.014	61.630	0.000	0.000	0.000	0.000	0.000	0.000
42	E	59	ALA	0	-0.037	-0.007	64.083	0.000	0.000	0.000	0.000	0.000	0.000
43	E	60	GLY	0	-0.004	0.010	65.842	0.000	0.000	0.000	0.000	0.000	0.000
44	E	61	PHE	0	-0.076	-0.051	61.645	0.000	0.000	0.000	0.000	0.000	0.000
45	E	62	LEU	0	-0.018	0.007	65.081	0.001	0.001	0.000	0.000	0.000	0.000
46	E	77	ILE	0	0.045	0.018	68.706	0.000	0.000	0.000	0.000	0.000	0.000
47	E	78	GLY	0	0.076	0.027	67.612	0.000	0.000	0.000	0.000	0.000	0.000
48	E	79	LYS	1	0.891	0.926	66.314	0.015	0.015	0.000	0.000	0.000	0.000
49	E	80	ILE	0	0.018	0.001	63.629	0.000	0.000	0.000	0.000	0.000	0.000
50	E	81	SER	0	0.024	0.017	63.041	-0.001	-0.001	0.000	0.000	0.000	0.000
51	E	82	GLY	0	0.036	0.017	62.145	0.000	0.000	0.000	0.000	0.000	0.000
52	E	83	GLU	-1	-0.856	-0.918	61.085	-0.016	-0.016	0.000	0.000	0.000	0.000
53	E	84	VAL	0	-0.001	0.005	57.580	-0.001	-0.001	0.000	0.000	0.000	0.000
54	E	85	TYR	0	0.026	0.013	56.677	-0.001	-0.001	0.000	0.000	0.000	0.000
55	E	86	LEU	0	0.011	-0.002	56.521	0.000	0.000	0.000	0.000	0.000	0.000
56	E	87	LYS	1	0.980	0.989	54.645	0.021	0.021	0.000	0.000	0.000	0.000
57	E	88	LEU	0	0.007	0.006	52.465	-0.001	-0.001	0.000	0.000	0.000	0.000
58	E	89	LEU	0	-0.028	-0.010	51.607	-0.001	-0.001	0.000	0.000	0.000	0.000
59	E	90	ASP	-1	-0.863	-0.926	50.972	-0.020	-0.020	0.000	0.000	0.000	0.000
60	E	91	LEU	0	-0.024	-0.004	46.935	-0.001	-0.001	0.000	0.000	0.000	0.000
61	E	92	LYS	1	0.938	0.962	47.063	0.017	0.017	0.000	0.000	0.000	0.000
62	E	93	LYS	1	0.943	0.976	46.325	0.017	0.017	0.000	0.000	0.000	0.000
63	E	94	ALA	0	0.019	0.018	45.073	-0.001	-0.001	0.000	0.000	0.000	0.000
64	E	95	VAL	0	-0.016	-0.010	42.014	-0.002	-0.002	0.000	0.000	0.000	0.000
65	E	96	ARG	1	0.930	0.965	41.427	0.022	0.022	0.000	0.000	0.000	0.000
66	E	97	ALA	0	-0.018	-0.005	41.217	0.000	0.000	0.000	0.000	0.000	0.000
67	E	98	LYS	1	0.933	0.958	37.245	0.045	0.045	0.000	0.000	0.000	0.000
68	E	99	GLU	-1	-0.879	-0.961	37.096	-0.032	-0.032	0.000	0.000	0.000	0.000
69	E	100	LYS	1	0.944	0.980	36.432	0.020	0.020	0.000	0.000	0.000	0.000
70	E	101	LYS	1	0.993	0.993	35.210	0.037	0.037	0.000	0.000	0.000	0.000
71	E	102	GLY	0	0.011	0.018	32.633	-0.003	-0.003	0.000	0.000	0.000	0.000
72	E	103	LEU	0	0.003	-0.003	31.506	-0.002	-0.002	0.000	0.000	0.000	0.000
73	E	104	ASP	-1	-0.874	-0.938	31.486	-0.030	-0.030	0.000	0.000	0.000	0.000
74	E	105	ILE	0	-0.034	-0.019	27.782	-0.002	-0.002	0.000	0.000	0.000	0.000
75	E	106	LEU	0	-0.011	-0.005	27.376	-0.005	-0.005	0.000	0.000	0.000	0.000
76	E	107	ASN	0	-0.010	-0.015	26.969	0.001	0.001	0.000	0.000	0.000	0.000
77	E	108	MET	0	0.046	0.032	25.951	0.002	0.002	0.000	0.000	0.000	0.000
78	E	109	VAL	0	-0.065	-0.036	22.806	-0.006	-0.006	0.000	0.000	0.000	0.000
79	E	110	GLY	0	-0.019	-0.006	21.991	-0.006	-0.006	0.000	0.000	0.000	0.000
80	E	111	GLU	-1	-0.899	-0.954	22.425	-0.022	-0.022	0.000	0.000	0.000	0.000
81	E	112	ILE	0	-0.056	-0.032	18.634	0.001	0.001	0.000	0.000	0.000	0.000
82	E	113	LYS	1	0.833	0.899	17.860	0.068	0.068	0.000	0.000	0.000	0.000
83	E	114	GLY	0	0.065	0.043	17.704	0.008	0.008	0.000	0.000	0.000	0.000
84	E	115	THR	0	-0.075	-0.045	18.406	0.011	0.011	0.000	0.000	0.000	0.000
85	E	116	LEU	0	-0.025	-0.016	13.679	0.005	0.005	0.000	0.000	0.000	0.000
86	E	117	GLU	-1	-0.909	-0.982	13.415	0.018	0.018	0.000	0.000	0.000	0.000
87	E	118	ARG	1	0.901	0.971	14.613	0.016	0.016	0.000	0.000	0.000	0.000
88	E	119	VAL	0	-0.049	-0.012	10.848	0.035	0.035	0.000	0.000	0.000	0.000
89	E	120	TYR	0	-0.058	-0.005	9.522	0.117	0.117	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:18:ALA)