FMO DATABASE

FMODB ID: 5JJVZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-503088.716515
FMO2-HF: Nuclear repulsion	468430.3791
FMO2-HF: Total energy	-34658.337415
FMO2-MP2: Total energy	-34760.471673

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.
-2.779	1.049	0.163	-1.521	-2.47	0.002

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 : 0.057 / q_NPA : 0.017

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	-0.793	-0.898	2.830	-2.438	0.127	0.063	-1.198	-1.430	0.003
4	E	21	GLN	0	0.020	0.018	3.110	-1.113	-0.020	0.101	-0.299	-0.895	-0.001
5	E	22	LEU	0	0.014	0.011	4.662	0.525	0.695	-0.001	-0.024	-0.145	0.000
6	E	23	LYS	1	0.887	0.937	6.899	-0.437	-0.437	0.000	0.000	0.000	0.000
7	E	24	GLU	-1	-0.837	-0.909	8.012	-0.595	-0.595	0.000	0.000	0.000	0.000
8	E	25	GLY	0	-0.024	-0.021	8.555	0.103	0.103	0.000	0.000	0.000	0.000
9	E	26	MET	0	-0.007	0.000	10.325	0.083	0.083	0.000	0.000	0.000	0.000
10	E	27	ILE	0	0.044	0.021	12.432	0.053	0.053	0.000	0.000	0.000	0.000
11	E	28	LYS	1	0.902	0.956	10.929	0.576	0.576	0.000	0.000	0.000	0.000
12	E	29	ILE	0	0.012	0.014	13.429	0.038	0.038	0.000	0.000	0.000	0.000
13	E	30	GLU	-1	-0.845	-0.908	16.356	-0.051	-0.051	0.000	0.000	0.000	0.000
14	E	31	GLU	-1	-0.938	-0.955	17.841	-0.159	-0.159	0.000	0.000	0.000	0.000
15	E	32	GLN	0	-0.017	-0.032	18.856	0.026	0.026	0.000	0.000	0.000	0.000
16	E	33	GLY	0	0.017	0.005	20.193	0.014	0.014	0.000	0.000	0.000	0.000
17	E	34	LYS	1	0.925	0.954	22.067	0.091	0.091	0.000	0.000	0.000	0.000
18	E	35	LYS	1	0.783	0.879	21.684	0.161	0.161	0.000	0.000	0.000	0.000
19	E	36	LEU	0	0.002	0.022	24.417	0.006	0.006	0.000	0.000	0.000	0.000
20	E	37	SER	0	-0.010	0.002	26.490	0.008	0.008	0.000	0.000	0.000	0.000
21	E	38	GLU	-1	-0.827	-0.886	29.223	-0.056	-0.056	0.000	0.000	0.000	0.000
22	E	39	THR	0	-0.029	-0.029	31.035	0.006	0.006	0.000	0.000	0.000	0.000
23	E	40	ARG	1	0.903	0.933	31.762	0.063	0.063	0.000	0.000	0.000	0.000
24	E	41	THR	0	-0.006	0.005	36.681	0.000	0.000	0.000	0.000	0.000	0.000
25	E	42	GLN	0	0.057	0.030	37.835	0.000	0.000	0.000	0.000	0.000	0.000
26	E	43	GLU	-1	-0.861	-0.931	40.290	-0.033	-0.033	0.000	0.000	0.000	0.000
27	E	44	GLU	-1	-0.822	-0.897	41.625	-0.037	-0.037	0.000	0.000	0.000	0.000
28	E	45	LEU	0	-0.025	-0.013	43.468	0.002	0.002	0.000	0.000	0.000	0.000
29	E	46	GLN	0	-0.022	-0.015	45.588	0.001	0.001	0.000	0.000	0.000	0.000
30	E	47	LYS	1	0.851	0.909	43.086	0.038	0.038	0.000	0.000	0.000	0.000
31	E	48	TYR	0	0.009	0.015	47.810	0.001	0.001	0.000	0.000	0.000	0.000
32	E	49	VAL	0	-0.020	-0.030	49.538	0.001	0.001	0.000	0.000	0.000	0.000
33	E	50	ALA	0	0.016	0.019	51.470	0.001	0.001	0.000	0.000	0.000	0.000
34	E	51	ALA	0	0.024	0.024	52.280	0.001	0.001	0.000	0.000	0.000	0.000
35	E	52	VAL	0	0.000	-0.004	53.344	0.001	0.001	0.000	0.000	0.000	0.000
36	E	53	ALA	0	-0.014	0.000	55.715	0.001	0.001	0.000	0.000	0.000	0.000
37	E	54	THR	0	-0.002	-0.010	56.563	0.001	0.001	0.000	0.000	0.000	0.000
38	E	55	PHE	0	0.002	0.004	58.214	0.001	0.001	0.000	0.000	0.000	0.000
39	E	56	ALA	0	-0.006	-0.011	59.746	0.001	0.001	0.000	0.000	0.000	0.000
40	E	57	LEU	0	-0.041	-0.022	60.804	0.001	0.001	0.000	0.000	0.000	0.000
41	E	58	GLN	0	-0.028	-0.016	61.540	0.000	0.000	0.000	0.000	0.000	0.000
42	E	59	ALA	0	-0.035	-0.008	64.095	0.000	0.000	0.000	0.000	0.000	0.000
43	E	60	GLY	0	-0.008	0.009	65.854	0.000	0.000	0.000	0.000	0.000	0.000
44	E	61	PHE	0	-0.075	-0.051	61.585	0.000	0.000	0.000	0.000	0.000	0.000
45	E	62	LEU	0	-0.016	0.009	64.779	0.001	0.001	0.000	0.000	0.000	0.000
46	E	77	ILE	0	0.045	0.015	68.714	0.000	0.000	0.000	0.000	0.000	0.000
47	E	78	GLY	0	0.080	0.032	67.627	0.000	0.000	0.000	0.000	0.000	0.000
48	E	79	LYS	1	0.916	0.946	66.088	0.015	0.015	0.000	0.000	0.000	0.000
49	E	80	ILE	0	0.005	-0.005	63.559	0.000	0.000	0.000	0.000	0.000	0.000
50	E	81	SER	0	0.029	0.020	63.056	-0.001	-0.001	0.000	0.000	0.000	0.000
51	E	82	GLY	0	0.044	0.019	62.160	0.000	0.000	0.000	0.000	0.000	0.000
52	E	83	GLU	-1	-0.834	-0.914	60.943	-0.018	-0.018	0.000	0.000	0.000	0.000
53	E	84	VAL	0	-0.011	0.000	57.592	-0.001	-0.001	0.000	0.000	0.000	0.000
54	E	85	TYR	0	0.034	0.018	57.032	-0.001	-0.001	0.000	0.000	0.000	0.000
55	E	86	LEU	0	0.010	-0.004	56.537	0.000	0.000	0.000	0.000	0.000	0.000
56	E	87	LYS	1	0.919	0.956	54.756	0.020	0.020	0.000	0.000	0.000	0.000
57	E	88	LEU	0	0.018	0.015	52.717	-0.001	-0.001	0.000	0.000	0.000	0.000
58	E	89	LEU	0	-0.033	-0.014	51.623	-0.001	-0.001	0.000	0.000	0.000	0.000
59	E	90	ASP	-1	-0.802	-0.885	50.988	-0.021	-0.021	0.000	0.000	0.000	0.000
60	E	91	LEU	0	-0.010	0.005	47.049	-0.001	-0.001	0.000	0.000	0.000	0.000
61	E	92	LYS	1	0.930	0.959	47.079	0.019	0.019	0.000	0.000	0.000	0.000
62	E	93	LYS	1	0.864	0.925	46.341	0.019	0.019	0.000	0.000	0.000	0.000
63	E	94	ALA	0	0.014	0.014	45.086	-0.001	-0.001	0.000	0.000	0.000	0.000
64	E	95	VAL	0	-0.011	-0.006	41.875	-0.002	-0.002	0.000	0.000	0.000	0.000
65	E	96	ARG	1	0.868	0.915	41.443	0.025	0.025	0.000	0.000	0.000	0.000
66	E	97	ALA	0	-0.017	-0.005	41.234	0.000	0.000	0.000	0.000	0.000	0.000
67	E	98	LYS	1	0.816	0.897	36.110	0.050	0.050	0.000	0.000	0.000	0.000
68	E	99	GLU	-1	-0.805	-0.912	37.113	-0.035	-0.035	0.000	0.000	0.000	0.000
69	E	100	LYS	1	0.859	0.927	36.448	0.027	0.027	0.000	0.000	0.000	0.000
70	E	101	LYS	1	0.985	0.984	35.225	0.039	0.039	0.000	0.000	0.000	0.000
71	E	102	GLY	0	0.007	0.014	32.650	-0.003	-0.003	0.000	0.000	0.000	0.000
72	E	103	LEU	0	0.013	0.004	31.523	-0.003	-0.003	0.000	0.000	0.000	0.000
73	E	104	ASP	-1	-0.812	-0.896	31.504	-0.032	-0.032	0.000	0.000	0.000	0.000
74	E	105	ILE	0	-0.010	-0.003	27.700	-0.002	-0.002	0.000	0.000	0.000	0.000
75	E	106	LEU	0	-0.011	-0.003	27.375	-0.005	-0.005	0.000	0.000	0.000	0.000
76	E	107	ASN	0	-0.033	-0.026	26.987	0.003	0.003	0.000	0.000	0.000	0.000
77	E	108	MET	0	0.004	0.010	26.200	0.002	0.002	0.000	0.000	0.000	0.000
78	E	109	VAL	0	-0.052	-0.033	22.613	-0.006	-0.006	0.000	0.000	0.000	0.000
79	E	110	GLY	0	-0.013	-0.001	22.010	-0.007	-0.007	0.000	0.000	0.000	0.000
80	E	111	GLU	-1	-0.856	-0.930	22.425	-0.027	-0.027	0.000	0.000	0.000	0.000
81	E	112	ILE	0	-0.056	-0.031	18.783	0.001	0.001	0.000	0.000	0.000	0.000
82	E	113	LYS	1	0.845	0.906	17.877	0.081	0.081	0.000	0.000	0.000	0.000
83	E	114	GLY	0	0.045	0.034	17.714	0.007	0.007	0.000	0.000	0.000	0.000
84	E	115	THR	0	-0.066	-0.042	18.479	0.010	0.010	0.000	0.000	0.000	0.000
85	E	116	LEU	0	-0.027	-0.013	13.772	0.006	0.006	0.000	0.000	0.000	0.000
86	E	117	GLU	-1	-0.839	-0.910	13.489	0.006	0.006	0.000	0.000	0.000	0.000
87	E	118	ARG	1	0.903	0.970	14.679	0.020	0.020	0.000	0.000	0.000	0.000
88	E	119	VAL	0	-0.047	-0.012	10.491	0.034	0.034	0.000	0.000	0.000	0.000
89	E	120	TYR	0	-0.122	-0.077	9.396	0.119	0.119	0.000	0.000	0.000	0.000

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