FMO DATABASE

FMODB ID: 3M3QL

Calculation Name: 1FSH-A-Other547

Preferred Name: Segment polarity protein dishevelled homolog DVL-1

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 1FSH

Chain ID: A

ChEMBL ID: CHEMBL3813590

UniProt ID: P51141

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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	94
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-709686.767921
FMO2-HF: Nuclear repulsion	671238.332054
FMO2-HF: Total energy	-38448.435867
FMO2-MP2: Total energy	-38559.123956

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(A:12:GLU)

Summations of interaction energy for fragment #1(A:12: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.
-81.897	-80.697	27.674	-12.531	-16.346	-0.031

Interaction energy analysis for fragmet #1(A:12:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.827 / q_NPA : 0.907

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	A	14	PRO	0	-0.001	0.006	2.699	-7.124	-4.936	0.796	-1.279	-1.705	-0.009
4	A	15	LEU	0	-0.038	-0.031	3.525	8.320	8.586	0.001	-0.046	-0.221	0.000
5	A	16	THR	0	0.003	-0.005	2.721	-9.808	-6.555	1.023	-1.441	-2.834	0.005
6	A	17	VAL	0	0.032	0.007	3.987	0.686	0.872	0.001	-0.012	-0.176	0.000
53	A	64	VAL	0	-0.114	-0.048	2.323	-21.098	-17.771	3.082	-2.650	-3.759	0.005
54	A	65	GLU	-1	-0.879	-0.938	1.573	-47.886	-56.383	21.559	-6.952	-6.111	-0.031
55	A	66	GLY	0	0.069	0.023	2.868	5.650	6.137	1.213	-0.149	-1.552	-0.001
56	A	67	PHE	0	-0.074	-0.036	5.193	2.765	2.755	-0.001	-0.002	0.012	0.000
7	A	18	LYS	1	0.906	0.945	7.225	19.539	19.539	0.000	0.000	0.000	0.000
8	A	19	SER	0	0.038	0.050	7.793	1.465	1.465	0.000	0.000	0.000	0.000
9	A	20	ASP	-1	-0.824	-0.923	9.854	-16.277	-16.277	0.000	0.000	0.000	0.000
10	A	21	MET	0	-0.059	-0.014	12.715	-0.338	-0.338	0.000	0.000	0.000	0.000
11	A	22	SER	0	0.029	0.012	14.419	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	23	ALA	0	0.028	0.008	12.038	0.177	0.177	0.000	0.000	0.000	0.000
13	A	24	ILE	0	-0.015	-0.011	8.823	-0.865	-0.865	0.000	0.000	0.000	0.000
14	A	25	VAL	0	-0.014	-0.007	11.521	-0.491	-0.491	0.000	0.000	0.000	0.000
15	A	26	ARG	1	0.963	0.984	14.815	15.292	15.292	0.000	0.000	0.000	0.000
16	A	27	VAL	0	-0.006	-0.005	8.623	0.032	0.032	0.000	0.000	0.000	0.000
17	A	28	MET	0	-0.009	0.010	11.598	0.036	0.036	0.000	0.000	0.000	0.000
18	A	29	GLN	0	-0.023	-0.019	13.142	0.781	0.781	0.000	0.000	0.000	0.000
19	A	30	LEU	0	-0.068	-0.023	12.280	1.018	1.018	0.000	0.000	0.000	0.000
20	A	31	PRO	0	-0.027	-0.017	15.474	-0.484	-0.484	0.000	0.000	0.000	0.000
21	A	32	ASP	-1	-0.870	-0.920	13.451	-19.735	-19.735	0.000	0.000	0.000	0.000
22	A	33	SER	0	-0.048	-0.019	11.115	-2.668	-2.668	0.000	0.000	0.000	0.000
23	A	34	GLY	0	0.020	0.013	10.281	-3.313	-3.313	0.000	0.000	0.000	0.000
24	A	35	LEU	0	-0.117	-0.047	12.417	0.496	0.496	0.000	0.000	0.000	0.000
25	A	36	GLU	-1	-0.786	-0.897	14.393	-18.944	-18.944	0.000	0.000	0.000	0.000
26	A	37	ILE	0	-0.066	-0.031	15.929	0.936	0.936	0.000	0.000	0.000	0.000
27	A	38	ARG	1	0.887	0.939	19.158	14.915	14.915	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.868	-0.926	21.978	-12.142	-12.142	0.000	0.000	0.000	0.000
29	A	40	ARG	1	0.855	0.929	16.468	16.446	16.446	0.000	0.000	0.000	0.000
30	A	41	MET	0	-0.016	-0.005	23.360	0.600	0.600	0.000	0.000	0.000	0.000
31	A	42	TRP	0	0.013	0.001	24.599	-0.469	-0.469	0.000	0.000	0.000	0.000
32	A	43	LEU	0	0.006	-0.002	27.177	0.339	0.339	0.000	0.000	0.000	0.000
33	A	44	LYS	1	0.917	0.961	29.107	10.173	10.173	0.000	0.000	0.000	0.000
34	A	45	ILE	0	0.012	0.024	30.349	0.196	0.196	0.000	0.000	0.000	0.000
35	A	46	THR	0	0.029	0.003	27.193	-0.506	-0.506	0.000	0.000	0.000	0.000
36	A	47	ILE	0	-0.033	-0.022	26.997	0.403	0.403	0.000	0.000	0.000	0.000
37	A	48	ALA	0	0.026	0.027	26.387	-0.442	-0.442	0.000	0.000	0.000	0.000
38	A	49	ASN	0	0.013	-0.014	24.724	0.099	0.099	0.000	0.000	0.000	0.000
39	A	50	ALA	0	-0.047	-0.009	23.831	0.277	0.277	0.000	0.000	0.000	0.000
40	A	51	VAL	0	0.054	0.027	17.813	-0.403	-0.403	0.000	0.000	0.000	0.000
41	A	52	ILE	0	-0.062	-0.013	20.065	-0.207	-0.207	0.000	0.000	0.000	0.000
42	A	53	GLY	0	0.033	-0.014	17.828	-0.667	-0.667	0.000	0.000	0.000	0.000
43	A	54	ALA	0	-0.037	-0.012	16.466	-0.743	-0.743	0.000	0.000	0.000	0.000
44	A	55	ASP	-1	-0.738	-0.876	15.538	-18.223	-18.223	0.000	0.000	0.000	0.000
45	A	56	VAL	0	0.000	0.000	13.678	-1.352	-1.352	0.000	0.000	0.000	0.000
46	A	57	VAL	0	-0.074	-0.041	12.259	-1.502	-1.502	0.000	0.000	0.000	0.000
47	A	58	ASP	-1	-0.896	-0.953	10.819	-20.381	-20.381	0.000	0.000	0.000	0.000
48	A	59	TRP	0	-0.025	-0.023	8.580	-2.354	-2.354	0.000	0.000	0.000	0.000
49	A	60	LEU	0	-0.044	-0.030	8.185	-3.225	-3.225	0.000	0.000	0.000	0.000
50	A	61	TYR	0	-0.080	-0.051	6.460	-2.927	-2.927	0.000	0.000	0.000	0.000
51	A	62	THR	0	-0.007	0.005	6.208	-1.525	-1.525	0.000	0.000	0.000	0.000
52	A	63	HIS	0	-0.007	0.001	5.440	-7.734	-7.734	0.000	0.000	0.000	0.000
57	A	68	LYS	1	0.847	0.904	8.465	16.495	16.495	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.843	-0.919	11.021	-16.795	-16.795	0.000	0.000	0.000	0.000
59	A	70	ARG	1	0.972	0.985	11.828	15.794	15.794	0.000	0.000	0.000	0.000
60	A	71	ARG	1	0.924	0.953	13.448	14.136	14.136	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.811	-0.902	11.317	-17.560	-17.560	0.000	0.000	0.000	0.000
62	A	73	ALA	0	0.054	0.043	10.365	0.222	0.222	0.000	0.000	0.000	0.000
63	A	74	ARG	1	0.930	0.972	11.446	13.705	13.705	0.000	0.000	0.000	0.000
64	A	75	LYS	1	0.914	0.971	14.732	14.479	14.479	0.000	0.000	0.000	0.000
65	A	76	TYR	0	0.012	0.013	9.547	0.631	0.631	0.000	0.000	0.000	0.000
66	A	77	ALA	0	0.065	0.036	13.373	0.473	0.473	0.000	0.000	0.000	0.000
67	A	78	SER	0	-0.032	-0.035	14.738	0.864	0.864	0.000	0.000	0.000	0.000
68	A	79	SER	0	-0.052	-0.036	15.755	0.850	0.850	0.000	0.000	0.000	0.000
69	A	80	MET	0	-0.047	-0.003	13.893	0.714	0.714	0.000	0.000	0.000	0.000
70	A	81	LEU	0	0.010	0.011	16.584	0.415	0.415	0.000	0.000	0.000	0.000
71	A	82	LYS	1	0.863	0.927	19.867	12.003	12.003	0.000	0.000	0.000	0.000
72	A	83	HIS	0	-0.009	-0.009	18.142	0.681	0.681	0.000	0.000	0.000	0.000
73	A	84	GLY	0	0.001	0.014	21.245	0.257	0.257	0.000	0.000	0.000	0.000
74	A	85	PHE	0	0.005	-0.002	17.427	0.078	0.078	0.000	0.000	0.000	0.000
75	A	86	LEU	0	-0.002	-0.005	17.892	-0.345	-0.345	0.000	0.000	0.000	0.000
76	A	87	ARG	1	0.840	0.914	21.551	11.525	11.525	0.000	0.000	0.000	0.000
77	A	88	HIS	0	-0.025	-0.027	21.991	-0.515	-0.515	0.000	0.000	0.000	0.000
78	A	89	THR	0	0.021	0.011	27.053	0.183	0.183	0.000	0.000	0.000	0.000
79	A	90	VAL	0	0.021	0.016	28.783	0.294	0.294	0.000	0.000	0.000	0.000
80	A	91	ASN	0	-0.004	-0.012	31.617	0.023	0.023	0.000	0.000	0.000	0.000
81	A	92	LYS	1	0.928	0.963	29.821	8.974	8.974	0.000	0.000	0.000	0.000
82	A	93	ILE	0	0.051	0.032	24.354	-0.129	-0.129	0.000	0.000	0.000	0.000
83	A	94	THR	0	-0.067	-0.048	25.552	0.072	0.072	0.000	0.000	0.000	0.000
84	A	95	PHE	0	0.078	0.065	17.253	0.181	0.181	0.000	0.000	0.000	0.000
85	A	96	SER	0	-0.022	-0.023	22.665	0.540	0.540	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.848	-0.938	17.725	-14.836	-14.836	0.000	0.000	0.000	0.000
87	A	98	GLN	0	0.007	0.015	21.868	0.195	0.195	0.000	0.000	0.000	0.000
88	A	99	CYS	0	-0.014	0.001	25.206	0.114	0.114	0.000	0.000	0.000	0.000
89	A	100	TYR	0	0.041	0.008	24.913	-0.281	-0.281	0.000	0.000	0.000	0.000
90	A	101	TYR	0	0.016	0.000	23.187	0.461	0.461	0.000	0.000	0.000	0.000
91	A	102	VAL	0	0.045	0.026	22.388	-0.518	-0.518	0.000	0.000	0.000	0.000
92	A	103	PHE	0	0.034	0.005	19.957	0.021	0.021	0.000	0.000	0.000	0.000
93	A	104	GLY	0	-0.025	-0.023	21.632	0.565	0.565	0.000	0.000	0.000	0.000
94	A	105	ASP	-2	-1.794	-1.864	22.602	-22.665	-22.665	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLU)