FMO DATABASE

FMODB ID: N8GZQ

Calculation Name: 5TBY-C-Other547

Preferred Name: Cardiac myosin

Target Type: PROTEIN COMPLEX

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5TBY

Chain ID: C

ChEMBL ID: CHEMBL3831286

UniProt ID: P10916

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-04

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
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	152
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1331765.959289
FMO2-HF: Nuclear repulsion	1268993.041331
FMO2-HF: Total energy	-62772.917958
FMO2-MP2: Total energy	-62948.955597

3D Structure Molmil

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:44:ILE)

Summations of interaction energy for fragment #1(A:44:ILE)

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.
-122.765	-119.413	1.67	-1.543	-3.478	-0.005

Interaction energy analysis for fragmet #1(A:44:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.805 / q_NPA : 0.889

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

Sort

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	46	PHE	0	0.023	0.016	3.820	-0.030	1.773	-0.022	-0.779	-1.002	-0.002
76	A	119	GLN	0	-0.022	-0.014	4.184	-6.484	-6.382	-0.001	-0.016	-0.085	0.000
77	A	120	HIS	0	-0.118	-0.063	3.944	-5.721	-5.473	0.001	-0.071	-0.178	0.000
79	A	122	SER	0	0.023	0.016	3.600	0.432	0.822	0.009	-0.127	-0.271	-0.001
80	A	123	LYS	1	0.879	0.944	2.320	41.091	41.792	1.678	-0.512	-1.867	-0.002
81	A	124	ASN	0	-0.080	-0.030	3.966	1.772	1.880	0.005	-0.038	-0.075	0.000
4	A	47	THR	0	0.025	-0.001	6.892	1.995	1.995	0.000	0.000	0.000	0.000
5	A	48	PRO	0	-0.009	-0.025	8.949	1.273	1.273	0.000	0.000	0.000	0.000
6	A	49	GLU	-1	-0.910	-0.960	11.663	-21.406	-21.406	0.000	0.000	0.000	0.000
7	A	50	GLN	0	0.077	0.053	6.797	-1.724	-1.724	0.000	0.000	0.000	0.000
8	A	51	ILE	0	-0.023	-0.012	11.724	0.824	0.824	0.000	0.000	0.000	0.000
9	A	52	GLU	-1	-0.841	-0.892	13.646	-15.051	-15.051	0.000	0.000	0.000	0.000
10	A	53	GLU	-1	-0.870	-0.929	14.203	-18.084	-18.084	0.000	0.000	0.000	0.000
11	A	54	PHE	0	0.002	-0.022	9.616	0.090	0.090	0.000	0.000	0.000	0.000
12	A	55	LYS	1	0.782	0.871	15.616	16.333	16.333	0.000	0.000	0.000	0.000
13	A	56	GLU	-1	-0.927	-0.963	18.484	-12.871	-12.871	0.000	0.000	0.000	0.000
14	A	57	ALA	0	-0.004	0.011	18.709	0.764	0.764	0.000	0.000	0.000	0.000
15	A	58	PHE	0	-0.032	-0.021	17.866	0.644	0.644	0.000	0.000	0.000	0.000
16	A	59	MET	0	-0.049	-0.042	20.624	0.641	0.641	0.000	0.000	0.000	0.000
17	A	60	LEU	0	-0.019	0.003	23.817	0.648	0.648	0.000	0.000	0.000	0.000
18	A	61	PHE	0	-0.034	-0.005	21.285	0.314	0.314	0.000	0.000	0.000	0.000
19	A	62	ASP	-1	-0.785	-0.868	24.430	-11.151	-11.151	0.000	0.000	0.000	0.000
20	A	63	ARG	1	0.897	0.961	26.064	10.737	10.737	0.000	0.000	0.000	0.000
21	A	64	THR	0	-0.063	-0.051	28.796	0.546	0.546	0.000	0.000	0.000	0.000
22	A	65	PRO	0	-0.033	-0.012	31.286	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	66	LYS	1	0.916	0.953	32.873	9.502	9.502	0.000	0.000	0.000	0.000
24	A	67	CYS	0	-0.048	-0.005	28.422	-0.188	-0.188	0.000	0.000	0.000	0.000
25	A	68	GLU	-1	-0.817	-0.934	27.117	-10.467	-10.467	0.000	0.000	0.000	0.000
26	A	69	MET	0	-0.013	-0.002	22.177	-0.280	-0.280	0.000	0.000	0.000	0.000
27	A	70	LYS	1	0.806	0.885	22.111	11.113	11.113	0.000	0.000	0.000	0.000
28	A	71	ILE	0	0.066	0.056	18.257	0.432	0.432	0.000	0.000	0.000	0.000
29	A	72	THR	0	0.007	-0.021	22.637	-0.076	-0.076	0.000	0.000	0.000	0.000
30	A	73	TYR	0	-0.025	-0.033	20.397	-0.386	-0.386	0.000	0.000	0.000	0.000
31	A	74	GLY	0	0.030	0.024	20.606	-0.335	-0.335	0.000	0.000	0.000	0.000
32	A	75	GLN	0	0.026	0.006	21.893	0.064	0.064	0.000	0.000	0.000	0.000
33	A	76	CYS	0	-0.012	-0.011	15.835	-0.648	-0.648	0.000	0.000	0.000	0.000
34	A	77	GLY	0	0.026	0.023	16.788	-0.834	-0.834	0.000	0.000	0.000	0.000
35	A	78	ASP	-1	-0.827	-0.914	18.132	-12.835	-12.835	0.000	0.000	0.000	0.000
36	A	79	VAL	0	-0.032	-0.011	16.480	-0.081	-0.081	0.000	0.000	0.000	0.000
37	A	80	LEU	0	-0.033	-0.020	11.995	-0.688	-0.688	0.000	0.000	0.000	0.000
38	A	81	ARG	1	0.861	0.920	15.472	13.017	13.017	0.000	0.000	0.000	0.000
39	A	82	ALA	0	-0.033	-0.017	18.091	0.077	0.077	0.000	0.000	0.000	0.000
40	A	83	LEU	0	-0.076	-0.025	13.950	0.053	0.053	0.000	0.000	0.000	0.000
41	A	84	GLY	0	0.057	0.050	14.158	-0.925	-0.925	0.000	0.000	0.000	0.000
42	A	85	GLN	0	-0.108	-0.062	9.601	-2.495	-2.495	0.000	0.000	0.000	0.000
43	A	86	ASN	0	0.016	-0.002	13.629	1.251	1.251	0.000	0.000	0.000	0.000
44	A	87	PRO	0	-0.029	0.009	13.810	-0.082	-0.082	0.000	0.000	0.000	0.000
45	A	88	THR	0	0.059	0.021	15.441	0.844	0.844	0.000	0.000	0.000	0.000
46	A	89	GLN	0	0.060	0.022	17.895	-0.985	-0.985	0.000	0.000	0.000	0.000
47	A	90	ALA	0	-0.026	-0.016	19.651	-0.172	-0.172	0.000	0.000	0.000	0.000
48	A	91	GLU	-1	-0.798	-0.912	12.957	-18.335	-18.335	0.000	0.000	0.000	0.000
49	A	92	VAL	0	0.000	0.005	14.982	-0.849	-0.849	0.000	0.000	0.000	0.000
50	A	93	LEU	0	-0.037	-0.034	16.763	-0.118	-0.118	0.000	0.000	0.000	0.000
51	A	94	ARG	1	0.826	0.931	12.041	18.984	18.984	0.000	0.000	0.000	0.000
52	A	95	VAL	0	-0.042	-0.020	11.749	-0.774	-0.774	0.000	0.000	0.000	0.000
53	A	96	LEU	0	-0.004	0.011	14.917	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	97	GLY	0	-0.009	0.007	18.233	0.461	0.461	0.000	0.000	0.000	0.000
55	A	98	LYS	1	0.849	0.920	20.734	11.327	11.327	0.000	0.000	0.000	0.000
56	A	99	PRO	0	0.033	0.013	23.450	0.030	0.030	0.000	0.000	0.000	0.000
57	A	100	ARG	1	0.781	0.880	25.461	9.694	9.694	0.000	0.000	0.000	0.000
58	A	101	GLN	0	0.033	0.011	24.116	0.362	0.362	0.000	0.000	0.000	0.000
59	A	102	GLU	-1	-0.866	-0.930	24.878	-10.656	-10.656	0.000	0.000	0.000	0.000
60	A	103	GLU	-1	-0.858	-0.910	26.490	-9.223	-9.223	0.000	0.000	0.000	0.000
61	A	104	LEU	0	-0.014	-0.004	27.600	-0.395	-0.395	0.000	0.000	0.000	0.000
62	A	105	ASN	0	0.006	-0.010	28.833	0.181	0.181	0.000	0.000	0.000	0.000
63	A	106	THR	0	-0.033	-0.025	27.088	0.070	0.070	0.000	0.000	0.000	0.000
64	A	107	LYS	1	0.886	0.929	20.040	14.538	14.538	0.000	0.000	0.000	0.000
65	A	108	MET	0	-0.012	0.004	23.828	-0.097	-0.097	0.000	0.000	0.000	0.000
66	A	109	MET	0	0.029	0.028	16.979	0.083	0.083	0.000	0.000	0.000	0.000
67	A	110	ASP	-1	-0.788	-0.891	19.443	-13.739	-13.739	0.000	0.000	0.000	0.000
68	A	111	PHE	0	0.079	0.040	16.093	-0.924	-0.924	0.000	0.000	0.000	0.000
69	A	112	GLU	-1	-0.930	-0.967	14.803	-17.698	-17.698	0.000	0.000	0.000	0.000
70	A	113	THR	0	-0.123	-0.078	14.230	-0.857	-0.857	0.000	0.000	0.000	0.000
71	A	114	PHE	0	0.017	0.007	13.795	-0.925	-0.925	0.000	0.000	0.000	0.000
72	A	115	LEU	0	0.068	0.032	10.436	-1.118	-1.118	0.000	0.000	0.000	0.000
73	A	116	PRO	0	-0.042	-0.028	8.662	-3.149	-3.149	0.000	0.000	0.000	0.000
74	A	117	MET	0	-0.007	0.007	8.318	-1.739	-1.739	0.000	0.000	0.000	0.000
75	A	118	LEU	0	0.051	0.034	8.887	-0.774	-0.774	0.000	0.000	0.000	0.000
78	A	121	ILE	0	0.033	0.018	6.065	-0.435	-0.435	0.000	0.000	0.000	0.000
82	A	125	LYS	1	0.978	0.986	7.778	18.029	18.029	0.000	0.000	0.000	0.000
83	A	126	ASP	-1	-0.973	-0.984	10.526	-15.204	-15.204	0.000	0.000	0.000	0.000
84	A	127	THR	0	0.031	0.008	11.922	-0.176	-0.176	0.000	0.000	0.000	0.000
85	A	128	GLY	0	0.005	0.021	14.803	0.635	0.635	0.000	0.000	0.000	0.000
86	A	129	THR	0	-0.057	-0.060	16.022	-0.058	-0.058	0.000	0.000	0.000	0.000
87	A	130	TYR	0	0.040	0.006	18.376	0.712	0.712	0.000	0.000	0.000	0.000
88	A	131	GLU	-1	-0.926	-0.978	19.579	-13.096	-13.096	0.000	0.000	0.000	0.000
89	A	132	ASP	-1	-0.797	-0.865	18.629	-13.726	-13.726	0.000	0.000	0.000	0.000
90	A	133	PHE	0	-0.010	-0.010	19.930	0.558	0.558	0.000	0.000	0.000	0.000
91	A	134	VAL	0	-0.073	-0.033	24.472	0.549	0.549	0.000	0.000	0.000	0.000
92	A	135	GLU	-1	-0.962	-0.976	24.760	-10.675	-10.675	0.000	0.000	0.000	0.000
93	A	136	GLY	0	0.004	0.005	26.689	0.378	0.378	0.000	0.000	0.000	0.000
94	A	137	LEU	0	0.001	-0.017	27.683	0.362	0.362	0.000	0.000	0.000	0.000
95	A	138	ARG	1	0.895	0.949	30.556	9.066	9.066	0.000	0.000	0.000	0.000
96	A	139	VAL	0	-0.025	0.000	32.633	0.230	0.230	0.000	0.000	0.000	0.000
97	A	140	PHE	0	-0.018	-0.009	30.773	0.253	0.253	0.000	0.000	0.000	0.000
98	A	141	ASP	-1	-0.789	-0.873	35.692	-7.654	-7.654	0.000	0.000	0.000	0.000
99	A	142	LYS	1	0.866	0.914	37.457	6.965	6.965	0.000	0.000	0.000	0.000
100	A	143	GLU	-1	-0.981	-0.986	40.531	-6.522	-6.522	0.000	0.000	0.000	0.000
101	A	144	GLY	0	-0.048	-0.004	37.337	0.022	0.022	0.000	0.000	0.000	0.000
102	A	145	ASN	0	-0.022	-0.022	38.335	0.038	0.038	0.000	0.000	0.000	0.000
103	A	146	GLY	0	-0.020	-0.001	34.845	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	147	THR	0	-0.045	-0.023	35.381	-0.122	-0.122	0.000	0.000	0.000	0.000
105	A	148	VAL	0	0.003	0.003	34.745	0.131	0.131	0.000	0.000	0.000	0.000
106	A	149	MET	0	0.013	-0.004	37.974	0.089	0.089	0.000	0.000	0.000	0.000
107	A	150	GLY	0	0.073	0.034	37.924	-0.124	-0.124	0.000	0.000	0.000	0.000
108	A	151	ALA	0	-0.029	-0.020	38.545	-0.084	-0.084	0.000	0.000	0.000	0.000
109	A	152	GLU	-1	-0.857	-0.927	38.848	-7.155	-7.155	0.000	0.000	0.000	0.000
110	A	153	LEU	0	0.010	0.000	31.943	-0.113	-0.113	0.000	0.000	0.000	0.000
111	A	154	ARG	1	0.884	0.932	34.919	7.351	7.351	0.000	0.000	0.000	0.000
112	A	155	HIS	0	0.004	0.008	36.328	-0.108	-0.108	0.000	0.000	0.000	0.000
113	A	156	VAL	0	-0.008	0.008	33.239	-0.088	-0.088	0.000	0.000	0.000	0.000
114	A	157	LEU	0	0.030	0.014	29.568	-0.213	-0.213	0.000	0.000	0.000	0.000
115	A	158	ALA	0	0.056	0.045	31.768	-0.193	-0.193	0.000	0.000	0.000	0.000
116	A	159	THR	0	-0.096	-0.068	34.317	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	160	LEU	0	-0.032	-0.012	30.711	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	161	GLY	0	0.024	0.011	26.813	-0.111	-0.111	0.000	0.000	0.000	0.000
119	A	162	GLU	-1	-0.861	-0.948	21.830	-12.262	-12.262	0.000	0.000	0.000	0.000
120	A	163	ARG	1	0.795	0.911	26.484	8.837	8.837	0.000	0.000	0.000	0.000
121	A	164	LEU	0	0.016	0.028	27.537	-0.228	-0.228	0.000	0.000	0.000	0.000
122	A	165	THR	0	-0.080	-0.079	30.631	0.376	0.376	0.000	0.000	0.000	0.000
123	A	166	GLU	-1	-0.919	-0.979	33.283	-7.644	-7.644	0.000	0.000	0.000	0.000
124	A	167	ASP	-1	-0.935	-0.952	34.182	-8.489	-8.489	0.000	0.000	0.000	0.000
125	A	168	GLU	-1	-0.785	-0.876	28.088	-9.942	-9.942	0.000	0.000	0.000	0.000
126	A	169	VAL	0	-0.018	-0.007	31.901	-0.105	-0.105	0.000	0.000	0.000	0.000
127	A	170	GLU	-1	-0.906	-0.957	34.009	-7.415	-7.415	0.000	0.000	0.000	0.000
128	A	171	LYS	1	0.894	0.952	32.179	8.963	8.963	0.000	0.000	0.000	0.000
129	A	172	LEU	0	-0.047	-0.012	29.275	-0.124	-0.124	0.000	0.000	0.000	0.000
130	A	173	MET	0	-0.090	-0.028	32.761	0.107	0.107	0.000	0.000	0.000	0.000
131	A	174	ALA	0	0.053	0.024	35.872	0.211	0.211	0.000	0.000	0.000	0.000
132	A	175	GLY	0	-0.031	0.002	36.985	0.073	0.073	0.000	0.000	0.000	0.000
133	A	176	GLN	0	-0.058	-0.031	34.936	-0.214	-0.214	0.000	0.000	0.000	0.000
134	A	177	GLU	-1	-0.894	-0.960	37.082	-7.507	-7.507	0.000	0.000	0.000	0.000
135	A	178	ASP	-1	-0.785	-0.905	40.121	-6.909	-6.909	0.000	0.000	0.000	0.000
136	A	179	SER	0	-0.052	-0.052	43.357	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	180	ASN	0	-0.094	-0.035	44.641	0.264	0.264	0.000	0.000	0.000	0.000
138	A	181	GLY	0	0.019	0.025	42.309	0.033	0.033	0.000	0.000	0.000	0.000
139	A	182	CYS	0	-0.088	-0.050	40.532	-0.093	-0.093	0.000	0.000	0.000	0.000
140	A	183	ILE	0	0.048	0.040	34.629	-0.087	-0.087	0.000	0.000	0.000	0.000
141	A	184	ASN	0	-0.005	-0.015	34.635	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	185	TYR	0	-0.011	-0.035	30.881	-0.336	-0.336	0.000	0.000	0.000	0.000
143	A	186	GLU	-1	-0.836	-0.904	28.905	-9.861	-9.861	0.000	0.000	0.000	0.000
144	A	187	ALA	0	0.032	0.000	28.380	-0.326	-0.326	0.000	0.000	0.000	0.000
145	A	188	PHE	0	0.002	0.012	28.853	-0.251	-0.251	0.000	0.000	0.000	0.000
146	A	189	VAL	0	0.043	0.017	24.006	-0.264	-0.264	0.000	0.000	0.000	0.000
147	A	190	LYS	1	0.790	0.885	24.285	9.618	9.618	0.000	0.000	0.000	0.000
148	A	191	HIS	0	-0.073	-0.023	24.348	0.023	0.023	0.000	0.000	0.000	0.000
149	A	192	ILE	0	0.004	-0.002	22.400	-0.297	-0.297	0.000	0.000	0.000	0.000
150	A	193	MET	0	-0.074	-0.034	19.330	-0.661	-0.661	0.000	0.000	0.000	0.000
151	A	194	SER	0	-0.084	-0.033	19.834	-0.486	-0.486	0.000	0.000	0.000	0.000
152	A	195	SER	-1	-0.927	-0.948	20.511	-11.920	-11.920	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:ILE)