FMO DATABASE

FMODB ID: YVV42

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

Total energy (hartree)

FMO2-HF: Electronic energy	-504790.2958
FMO2-HF: Nuclear repulsion	470131.745185
FMO2-HF: Total energy	-34658.550615
FMO2-MP2: Total energy	-34760.614441

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.
-1.853	1.437	0.172	-1.265	-2.196	0

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 : 0.060 / q_NPA : 0.019

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	-0.773	-0.884	3.185	-1.819	0.059	0.010	-0.853	-1.035	0.001
4	E	21	GLN	0	0.031	0.020	2.954	-1.128	0.005	0.163	-0.348	-0.948	-0.001
5	E	22	LEU	0	0.008	0.003	4.422	0.511	0.790	-0.001	-0.064	-0.213	0.000
6	E	23	LYS	1	0.848	0.925	6.486	-0.097	-0.097	0.000	0.000	0.000	0.000
7	E	24	GLU	-1	-0.860	-0.917	7.846	-0.663	-0.663	0.000	0.000	0.000	0.000
8	E	25	GLY	0	0.002	0.000	8.430	0.106	0.106	0.000	0.000	0.000	0.000
9	E	26	MET	0	0.007	0.000	10.164	0.108	0.108	0.000	0.000	0.000	0.000
10	E	27	ILE	0	0.022	0.006	12.345	0.067	0.067	0.000	0.000	0.000	0.000
11	E	28	LYS	1	0.887	0.937	10.897	0.630	0.630	0.000	0.000	0.000	0.000
12	E	29	ILE	0	-0.004	-0.001	13.219	0.043	0.043	0.000	0.000	0.000	0.000
13	E	30	GLU	-1	-0.875	-0.928	16.231	-0.081	-0.081	0.000	0.000	0.000	0.000
14	E	31	GLU	-1	-0.848	-0.902	17.927	-0.191	-0.191	0.000	0.000	0.000	0.000
15	E	32	GLN	0	0.006	-0.010	18.617	0.030	0.030	0.000	0.000	0.000	0.000
16	E	33	GLY	0	0.044	0.023	20.174	0.017	0.017	0.000	0.000	0.000	0.000
17	E	34	LYS	1	0.885	0.933	22.053	0.116	0.116	0.000	0.000	0.000	0.000
18	E	35	LYS	1	0.760	0.868	21.266	0.189	0.189	0.000	0.000	0.000	0.000
19	E	36	LEU	0	0.023	0.015	24.109	0.009	0.009	0.000	0.000	0.000	0.000
20	E	37	SER	0	0.010	0.013	26.260	0.010	0.010	0.000	0.000	0.000	0.000
21	E	38	GLU	-1	-0.804	-0.878	28.766	-0.064	-0.064	0.000	0.000	0.000	0.000
22	E	39	THR	0	-0.008	-0.003	30.723	0.006	0.006	0.000	0.000	0.000	0.000
23	E	40	ARG	1	0.899	0.931	32.518	0.076	0.076	0.000	0.000	0.000	0.000
24	E	41	THR	0	-0.004	0.002	36.302	0.001	0.001	0.000	0.000	0.000	0.000
25	E	42	GLN	0	0.005	0.013	38.470	0.001	0.001	0.000	0.000	0.000	0.000
26	E	43	GLU	-1	-0.849	-0.915	40.346	-0.041	-0.041	0.000	0.000	0.000	0.000
27	E	44	GLU	-1	-0.808	-0.894	41.646	-0.043	-0.043	0.000	0.000	0.000	0.000
28	E	45	LEU	0	-0.024	-0.012	43.489	0.002	0.002	0.000	0.000	0.000	0.000
29	E	46	GLN	0	-0.029	-0.012	45.436	0.001	0.001	0.000	0.000	0.000	0.000
30	E	47	LYS	1	0.833	0.896	42.587	0.045	0.045	0.000	0.000	0.000	0.000
31	E	48	TYR	0	0.008	0.007	47.458	0.002	0.002	0.000	0.000	0.000	0.000
32	E	49	VAL	0	-0.025	-0.029	49.231	0.001	0.001	0.000	0.000	0.000	0.000
33	E	50	ALA	0	0.020	0.018	51.181	0.001	0.001	0.000	0.000	0.000	0.000
34	E	51	ALA	0	0.019	0.027	51.953	0.001	0.001	0.000	0.000	0.000	0.000
35	E	52	VAL	0	0.007	-0.002	52.913	0.001	0.001	0.000	0.000	0.000	0.000
36	E	53	ALA	0	-0.015	-0.004	55.343	0.001	0.001	0.000	0.000	0.000	0.000
37	E	54	THR	0	-0.017	-0.019	56.224	0.001	0.001	0.000	0.000	0.000	0.000
38	E	55	PHE	0	0.002	0.001	57.807	0.001	0.001	0.000	0.000	0.000	0.000
39	E	56	ALA	0	0.005	-0.002	59.437	0.001	0.001	0.000	0.000	0.000	0.000
40	E	57	LEU	0	-0.032	-0.019	60.428	0.001	0.001	0.000	0.000	0.000	0.000
41	E	58	GLN	0	-0.024	-0.012	60.802	0.000	0.000	0.000	0.000	0.000	0.000
42	E	59	ALA	0	-0.032	-0.004	63.682	0.000	0.000	0.000	0.000	0.000	0.000
43	E	60	GLY	0	0.009	0.011	65.401	0.000	0.000	0.000	0.000	0.000	0.000
44	E	61	PHE	0	-0.076	-0.053	61.362	0.000	0.000	0.000	0.000	0.000	0.000
45	E	62	LEU	0	-0.003	0.019	64.395	0.000	0.000	0.000	0.000	0.000	0.000
46	E	77	ILE	0	0.058	0.024	68.195	0.000	0.000	0.000	0.000	0.000	0.000
47	E	78	GLY	0	0.066	0.024	67.164	-0.001	-0.001	0.000	0.000	0.000	0.000
48	E	79	LYS	1	0.910	0.939	65.661	0.018	0.018	0.000	0.000	0.000	0.000
49	E	80	ILE	0	0.019	0.009	63.006	0.000	0.000	0.000	0.000	0.000	0.000
50	E	81	SER	0	-0.002	0.005	62.493	-0.001	-0.001	0.000	0.000	0.000	0.000
51	E	82	GLY	0	0.048	0.020	61.765	-0.001	-0.001	0.000	0.000	0.000	0.000
52	E	83	GLU	-1	-0.837	-0.910	60.805	-0.021	-0.021	0.000	0.000	0.000	0.000
53	E	84	VAL	0	-0.014	-0.004	57.296	-0.001	-0.001	0.000	0.000	0.000	0.000
54	E	85	TYR	0	0.025	0.015	56.797	-0.001	-0.001	0.000	0.000	0.000	0.000
55	E	86	LEU	0	0.006	-0.008	56.252	-0.001	-0.001	0.000	0.000	0.000	0.000
56	E	87	LYS	1	0.918	0.946	54.527	0.023	0.023	0.000	0.000	0.000	0.000
57	E	88	LEU	0	0.029	0.018	52.390	-0.002	-0.002	0.000	0.000	0.000	0.000
58	E	89	LEU	0	-0.046	-0.020	51.406	-0.001	-0.001	0.000	0.000	0.000	0.000
59	E	90	ASP	-1	-0.814	-0.891	50.741	-0.026	-0.026	0.000	0.000	0.000	0.000
60	E	91	LEU	0	-0.004	0.010	46.650	-0.001	-0.001	0.000	0.000	0.000	0.000
61	E	92	LYS	1	0.916	0.953	46.732	0.023	0.023	0.000	0.000	0.000	0.000
62	E	93	LYS	1	0.836	0.905	46.155	0.023	0.023	0.000	0.000	0.000	0.000
63	E	94	ALA	0	0.011	0.009	44.735	-0.001	-0.001	0.000	0.000	0.000	0.000
64	E	95	VAL	0	-0.006	-0.003	41.439	-0.002	-0.002	0.000	0.000	0.000	0.000
65	E	96	ARG	1	0.887	0.924	40.914	0.032	0.032	0.000	0.000	0.000	0.000
66	E	97	ALA	0	-0.006	0.003	40.665	-0.001	-0.001	0.000	0.000	0.000	0.000
67	E	98	LYS	1	0.795	0.887	35.710	0.059	0.059	0.000	0.000	0.000	0.000
68	E	99	GLU	-1	-0.781	-0.900	36.567	-0.044	-0.044	0.000	0.000	0.000	0.000
69	E	100	LYS	1	0.862	0.916	35.808	0.035	0.035	0.000	0.000	0.000	0.000
70	E	101	LYS	1	0.991	0.992	34.808	0.046	0.046	0.000	0.000	0.000	0.000
71	E	102	GLY	0	0.001	0.011	32.085	-0.004	-0.004	0.000	0.000	0.000	0.000
72	E	103	LEU	0	0.013	0.000	31.015	-0.004	-0.004	0.000	0.000	0.000	0.000
73	E	104	ASP	-1	-0.827	-0.896	31.314	-0.042	-0.042	0.000	0.000	0.000	0.000
74	E	105	ILE	0	-0.017	-0.013	27.345	-0.002	-0.002	0.000	0.000	0.000	0.000
75	E	106	LEU	0	-0.027	-0.011	27.077	-0.007	-0.007	0.000	0.000	0.000	0.000
76	E	107	ASN	0	-0.029	-0.024	26.546	0.001	0.001	0.000	0.000	0.000	0.000
77	E	108	MET	0	-0.003	0.009	25.887	0.000	0.000	0.000	0.000	0.000	0.000
78	E	109	VAL	0	-0.040	-0.027	22.243	-0.008	-0.008	0.000	0.000	0.000	0.000
79	E	110	GLY	0	0.012	0.016	21.589	-0.011	-0.011	0.000	0.000	0.000	0.000
80	E	111	GLU	-1	-0.854	-0.926	21.974	-0.045	-0.045	0.000	0.000	0.000	0.000
81	E	112	ILE	0	-0.030	-0.004	18.415	0.000	0.000	0.000	0.000	0.000	0.000
82	E	113	LYS	1	0.834	0.919	17.466	0.117	0.117	0.000	0.000	0.000	0.000
83	E	114	GLY	0	0.051	0.030	17.187	0.000	0.000	0.000	0.000	0.000	0.000
84	E	115	THR	0	-0.093	-0.072	18.336	0.012	0.012	0.000	0.000	0.000	0.000
85	E	116	LEU	0	-0.030	-0.009	13.366	0.006	0.006	0.000	0.000	0.000	0.000
86	E	117	GLU	-1	-0.816	-0.902	13.201	-0.066	-0.066	0.000	0.000	0.000	0.000
87	E	118	ARG	1	0.912	0.967	13.953	0.044	0.044	0.000	0.000	0.000	0.000
88	E	119	VAL	0	-0.034	0.000	10.302	0.033	0.033	0.000	0.000	0.000	0.000
89	E	120	TYR	0	-0.136	-0.083	9.132	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)