FMO DATABASE

FMODB ID: Y7QM2

Calculation Name: 6C0B-B-Xray547

Preferred Name: Frizzled-2

Target Type: SINGLE PROTEIN

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | palmitoleic acid | malonate ion

Ligand 3-letter code: NAG | PAM | MLI

Ligand of Interest (LOI):

PDB ID: 6C0B

Chain ID: B

ChEMBL ID: CHEMBL3559686

UniProt ID: Q14332

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	116
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1045412.262971
FMO2-HF: Nuclear repulsion	994440.527035
FMO2-HF: Total energy	-50971.735936
FMO2-MP2: Total energy	-51111.385188

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(B:35:ASP)

Summations of interaction energy for fragment #1(B:35:ASP)

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.
-23.194	-20.689	0.065	-1.367	-1.203	-0.005

Interaction energy analysis for fragmet #1(B:35:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.116 / q_NPA : -0.067

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	B	37	GLY	0	0.034	0.026	3.036	-13.318	-10.813	0.065	-1.367	-1.203	-0.005
4	B	38	PHE	0	0.001	-0.004	5.691	-2.524	-2.524	0.000	0.000	0.000	0.000
5	B	39	CYS	0	-0.064	-0.036	7.834	1.456	1.456	0.000	0.000	0.000	0.000
6	B	40	GLN	0	-0.013	0.013	11.351	0.304	0.304	0.000	0.000	0.000	0.000
7	B	41	PRO	0	0.050	0.020	14.492	0.226	0.226	0.000	0.000	0.000	0.000
8	B	42	ILE	0	-0.036	-0.004	18.032	-0.091	-0.091	0.000	0.000	0.000	0.000
9	B	43	SER	0	-0.032	-0.020	19.180	0.087	0.087	0.000	0.000	0.000	0.000
10	B	44	ILE	0	0.016	0.014	18.983	0.134	0.134	0.000	0.000	0.000	0.000
11	B	45	PRO	0	0.049	0.028	22.548	0.045	0.045	0.000	0.000	0.000	0.000
12	B	46	LEU	0	-0.028	-0.020	25.829	0.028	0.028	0.000	0.000	0.000	0.000
13	B	47	CYS	0	-0.045	-0.030	22.075	0.067	0.067	0.000	0.000	0.000	0.000
14	B	48	THR	0	-0.020	-0.011	24.327	-0.034	-0.034	0.000	0.000	0.000	0.000
15	B	49	ASP	-1	-0.944	-0.950	25.703	-0.580	-0.580	0.000	0.000	0.000	0.000
16	B	50	ILE	0	-0.029	-0.025	22.434	0.104	0.104	0.000	0.000	0.000	0.000
17	B	51	ALA	0	-0.018	-0.013	25.750	-0.055	-0.055	0.000	0.000	0.000	0.000
18	B	52	TYR	0	-0.049	-0.036	19.052	0.058	0.058	0.000	0.000	0.000	0.000
19	B	53	ASN	0	0.059	0.033	21.358	0.065	0.065	0.000	0.000	0.000	0.000
20	B	54	GLN	0	-0.011	-0.001	15.617	0.045	0.045	0.000	0.000	0.000	0.000
21	B	55	THR	0	0.013	-0.002	14.886	0.191	0.191	0.000	0.000	0.000	0.000
22	B	56	ILE	0	-0.042	-0.022	8.057	-0.505	-0.505	0.000	0.000	0.000	0.000
23	B	57	MET	0	-0.035	0.023	10.213	0.802	0.802	0.000	0.000	0.000	0.000
24	B	58	PRO	0	0.022	-0.011	7.122	-2.076	-2.076	0.000	0.000	0.000	0.000
25	B	59	ASN	0	-0.009	-0.016	10.254	0.339	0.339	0.000	0.000	0.000	0.000
26	B	60	LEU	0	0.005	-0.014	12.214	0.356	0.356	0.000	0.000	0.000	0.000
27	B	61	LEU	0	-0.085	-0.037	14.270	0.291	0.291	0.000	0.000	0.000	0.000
28	B	62	GLY	0	-0.007	0.011	13.120	0.101	0.101	0.000	0.000	0.000	0.000
29	B	63	HIS	0	-0.004	0.012	13.981	-0.230	-0.230	0.000	0.000	0.000	0.000
30	B	64	THR	0	0.029	-0.009	11.148	-0.143	-0.143	0.000	0.000	0.000	0.000
31	B	65	ASN	0	-0.039	-0.018	12.064	-0.572	-0.572	0.000	0.000	0.000	0.000
32	B	66	GLN	0	0.072	-0.001	14.893	0.513	0.513	0.000	0.000	0.000	0.000
33	B	67	GLU	-1	-0.856	-0.923	17.753	-1.595	-1.595	0.000	0.000	0.000	0.000
34	B	68	ASP	-1	-0.866	-0.921	18.269	-0.780	-0.780	0.000	0.000	0.000	0.000
35	B	69	ALA	0	-0.015	-0.008	17.711	0.162	0.162	0.000	0.000	0.000	0.000
36	B	70	GLY	0	-0.013	-0.018	19.810	0.129	0.129	0.000	0.000	0.000	0.000
37	B	71	LEU	0	-0.019	-0.009	22.686	0.099	0.099	0.000	0.000	0.000	0.000
38	B	72	GLU	-1	-0.816	-0.865	21.832	0.085	0.085	0.000	0.000	0.000	0.000
39	B	73	VAL	0	-0.014	-0.010	23.269	0.077	0.077	0.000	0.000	0.000	0.000
40	B	74	HIS	0	0.028	0.017	25.219	0.019	0.019	0.000	0.000	0.000	0.000
41	B	75	GLN	0	-0.007	-0.002	28.117	0.039	0.039	0.000	0.000	0.000	0.000
42	B	76	PHE	0	-0.004	-0.009	25.922	0.047	0.047	0.000	0.000	0.000	0.000
43	B	77	TYR	0	0.008	0.014	30.408	0.003	0.003	0.000	0.000	0.000	0.000
44	B	78	PRO	0	-0.004	-0.015	31.985	0.005	0.005	0.000	0.000	0.000	0.000
45	B	79	LEU	0	0.010	0.003	32.016	0.014	0.014	0.000	0.000	0.000	0.000
46	B	80	VAL	0	0.017	-0.004	29.997	0.014	0.014	0.000	0.000	0.000	0.000
47	B	81	LYS	1	0.898	0.949	33.397	0.284	0.284	0.000	0.000	0.000	0.000
48	B	82	VAL	0	-0.028	-0.005	36.525	0.002	0.002	0.000	0.000	0.000	0.000
49	B	83	GLN	0	-0.051	-0.024	36.551	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	84	CYS	0	-0.048	0.005	33.452	-0.018	-0.018	0.000	0.000	0.000	0.000
51	B	85	SER	0	0.029	-0.012	33.711	0.019	0.019	0.000	0.000	0.000	0.000
52	B	86	PRO	0	-0.017	0.003	34.030	-0.022	-0.022	0.000	0.000	0.000	0.000
53	B	87	GLU	-1	-0.791	-0.888	28.994	-0.043	-0.043	0.000	0.000	0.000	0.000
54	B	88	LEU	0	-0.005	-0.014	29.149	-0.008	-0.008	0.000	0.000	0.000	0.000
55	B	89	ARG	1	0.939	0.962	27.302	0.375	0.375	0.000	0.000	0.000	0.000
56	B	90	PHE	0	0.051	0.032	23.971	-0.053	-0.053	0.000	0.000	0.000	0.000
57	B	91	PHE	0	0.039	0.011	23.592	-0.011	-0.011	0.000	0.000	0.000	0.000
58	B	92	LEU	0	-0.001	0.017	23.458	0.015	0.015	0.000	0.000	0.000	0.000
59	B	94	SER	0	-0.013	-0.020	20.123	-0.053	-0.053	0.000	0.000	0.000	0.000
60	B	95	MET	0	-0.019	-0.006	18.070	0.085	0.085	0.000	0.000	0.000	0.000
61	B	96	TYR	0	-0.057	-0.065	17.633	0.004	0.004	0.000	0.000	0.000	0.000
62	B	97	ALA	0	0.017	0.013	16.920	-0.191	-0.191	0.000	0.000	0.000	0.000
63	B	98	PRO	0	-0.001	0.024	14.582	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	99	VAL	0	0.029	0.029	15.528	-0.358	-0.358	0.000	0.000	0.000	0.000
65	B	101	THR	0	0.007	-0.007	13.139	0.338	0.338	0.000	0.000	0.000	0.000
66	B	102	VAL	0	0.032	0.007	12.281	-0.496	-0.496	0.000	0.000	0.000	0.000
67	B	103	LEU	0	0.018	0.009	10.839	0.072	0.072	0.000	0.000	0.000	0.000
68	B	104	GLU	-1	-0.943	-0.961	7.203	-6.638	-6.638	0.000	0.000	0.000	0.000
69	B	105	GLN	0	0.027	-0.003	6.455	-0.862	-0.862	0.000	0.000	0.000	0.000
70	B	106	ALA	0	0.032	0.017	9.132	0.215	0.215	0.000	0.000	0.000	0.000
71	B	107	ILE	0	-0.023	0.003	12.251	0.722	0.722	0.000	0.000	0.000	0.000
72	B	108	PRO	0	0.018	0.012	15.056	-0.216	-0.216	0.000	0.000	0.000	0.000
73	B	109	PRO	0	0.032	0.024	17.838	-0.032	-0.032	0.000	0.000	0.000	0.000
74	B	110	CYS	0	-0.031	-0.017	17.387	0.240	0.240	0.000	0.000	0.000	0.000
75	B	111	ARG	1	0.886	0.933	23.623	-0.853	-0.853	0.000	0.000	0.000	0.000
76	B	112	SER	0	0.014	0.004	25.615	-0.035	-0.035	0.000	0.000	0.000	0.000
77	B	113	ILE	0	-0.008	0.011	25.380	-0.039	-0.039	0.000	0.000	0.000	0.000
78	B	114	CYS	0	0.014	0.022	24.352	0.047	0.047	0.000	0.000	0.000	0.000
79	B	115	GLU	-1	-0.823	-0.912	27.420	0.503	0.503	0.000	0.000	0.000	0.000
80	B	116	ARG	1	0.881	0.930	30.066	-0.114	-0.114	0.000	0.000	0.000	0.000
81	B	117	ALA	0	-0.041	0.003	29.059	-0.033	-0.033	0.000	0.000	0.000	0.000
82	B	118	ARG	1	0.853	0.911	29.122	-0.475	-0.475	0.000	0.000	0.000	0.000
83	B	119	GLN	0	-0.044	-0.013	31.970	-0.009	-0.009	0.000	0.000	0.000	0.000
84	B	120	GLY	0	0.024	0.020	35.483	0.000	0.000	0.000	0.000	0.000	0.000
85	B	122	GLU	-1	-0.857	-0.938	33.218	0.325	0.325	0.000	0.000	0.000	0.000
86	B	123	ALA	0	-0.010	-0.010	34.853	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	124	LEU	0	-0.003	0.003	38.018	-0.007	-0.007	0.000	0.000	0.000	0.000
88	B	125	MET	0	-0.014	-0.012	30.885	-0.011	-0.011	0.000	0.000	0.000	0.000
89	B	126	ASN	0	0.052	0.018	35.629	0.001	0.001	0.000	0.000	0.000	0.000
90	B	127	LYS	1	0.870	0.942	37.955	-0.113	-0.113	0.000	0.000	0.000	0.000
91	B	128	PHE	0	-0.042	-0.019	38.440	-0.012	-0.012	0.000	0.000	0.000	0.000
92	B	129	GLY	0	0.001	0.014	38.264	-0.008	-0.008	0.000	0.000	0.000	0.000
93	B	130	PHE	0	-0.038	-0.010	32.771	0.019	0.019	0.000	0.000	0.000	0.000
94	B	131	GLN	0	0.074	0.026	31.830	0.008	0.008	0.000	0.000	0.000	0.000
95	B	132	TRP	0	-0.001	-0.013	27.198	-0.045	-0.045	0.000	0.000	0.000	0.000
96	B	133	PRO	0	-0.008	0.003	25.561	0.064	0.064	0.000	0.000	0.000	0.000
97	B	134	GLU	-1	-0.771	-0.880	23.430	0.841	0.841	0.000	0.000	0.000	0.000
98	B	135	ARG	1	0.886	0.909	20.007	-0.262	-0.262	0.000	0.000	0.000	0.000
99	B	136	LEU	0	0.031	0.023	21.081	0.021	0.021	0.000	0.000	0.000	0.000
100	B	137	ARG	1	0.835	0.914	23.838	-0.739	-0.739	0.000	0.000	0.000	0.000
101	B	139	GLU	-1	-0.800	-0.889	24.947	0.678	0.678	0.000	0.000	0.000	0.000
102	B	140	HIS	1	0.785	0.890	20.183	-0.989	-0.989	0.000	0.000	0.000	0.000
103	B	141	PHE	0	0.035	0.023	19.435	0.120	0.120	0.000	0.000	0.000	0.000
104	B	142	PRO	0	0.039	0.038	18.912	-0.028	-0.028	0.000	0.000	0.000	0.000
105	B	143	ARG	1	0.843	0.898	21.701	-0.766	-0.766	0.000	0.000	0.000	0.000
106	B	144	HIS	0	0.078	0.022	23.646	0.097	0.097	0.000	0.000	0.000	0.000
107	B	145	GLY	0	-0.011	0.004	24.973	-0.005	-0.005	0.000	0.000	0.000	0.000
108	B	146	ALA	0	-0.067	-0.032	21.878	0.040	0.040	0.000	0.000	0.000	0.000
109	B	147	GLU	-1	-0.898	-0.949	19.070	1.621	1.621	0.000	0.000	0.000	0.000
110	B	148	GLN	0	-0.088	-0.036	14.151	0.441	0.441	0.000	0.000	0.000	0.000
111	B	149	ILE	0	0.044	0.019	15.607	-0.186	-0.186	0.000	0.000	0.000	0.000
112	B	151	VAL	0	0.008	0.008	18.413	-0.125	-0.125	0.000	0.000	0.000	0.000
113	B	152	GLY	0	0.052	0.005	20.969	0.042	0.042	0.000	0.000	0.000	0.000
114	B	153	GLN	0	-0.061	-0.051	24.508	-0.072	-0.072	0.000	0.000	0.000	0.000
115	B	154	ASN	0	-0.048	-0.027	27.261	0.060	0.060	0.000	0.000	0.000	0.000
116	B	155	HIS	-1	-0.906	-0.931	30.060	0.039	0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:35:ASP)