FMO DATABASE

FMODB ID: 1921Z

Calculation Name: 1J1D-A-Xray547

Preferred Name: Troponin, cardiac muscle

Target Type: PROTEIN COMPLEX

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1J1D

Chain ID: A

ChEMBL ID: CHEMBL2095202

UniProt ID: P63316

Base Structure: X-ray

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
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	161
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1446113.920831
FMO2-HF: Nuclear repulsion	1379260.653411
FMO2-HF: Total energy	-66853.26742
FMO2-MP2: Total energy	-67040.598991

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:1:MET)

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

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.
-450.235	-448.845	-0.022	-0.451	-0.917	-0.002

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.710 / q_NPA : 0.823

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	3	ASP	-1	-0.758	-0.903	3.552	-30.903	-29.513	-0.022	-0.451	-0.917	-0.002
4	A	4	ILE	0	0.037	0.039	6.618	1.364	1.364	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.026	-0.035	9.838	3.464	3.464	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.862	0.938	5.576	36.296	36.296	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.113	0.061	8.967	2.446	2.446	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.022	-0.011	11.291	2.364	2.364	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.038	-0.024	11.847	1.909	1.909	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.970	-0.985	9.373	-28.144	-28.144	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.052	-0.019	13.615	1.007	1.007	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.042	0.005	16.759	1.418	1.418	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.027	-0.032	18.846	0.169	0.169	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.878	-0.945	21.907	-13.549	-13.549	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.937	-0.967	23.350	-11.177	-11.177	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.061	0.030	21.701	-0.166	-0.166	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.911	0.958	17.673	15.369	15.369	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.048	-0.020	21.406	0.131	0.131	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.912	-0.960	24.866	-10.307	-10.307	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.017	-0.004	20.701	0.208	0.208	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.831	0.921	22.042	12.549	12.549	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.000	-0.006	23.590	0.253	0.253	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.027	-0.018	24.816	0.285	0.285	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.001	0.005	19.954	0.252	0.252	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.798	-0.896	24.123	-11.525	-11.525	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.082	-0.049	26.736	0.454	0.454	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.038	-0.016	23.662	0.329	0.329	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.007	0.014	22.956	0.271	0.271	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.053	-0.014	26.146	0.371	0.371	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.067	-0.041	29.947	0.150	0.150	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.005	0.008	25.322	0.200	0.200	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.985	-1.008	27.411	-9.241	-9.241	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.899	-0.916	20.901	-12.559	-12.559	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.049	-0.012	22.801	-0.345	-0.345	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.019	-0.034	19.429	-0.184	-0.184	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.057	-0.037	20.111	0.724	0.724	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.077	0.043	20.059	-0.456	-0.456	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.067	0.025	21.710	0.257	0.257	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.759	0.876	23.588	10.180	10.180	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.782	-0.897	24.516	-10.427	-10.427	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.072	0.041	20.612	0.293	0.293	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.042	0.017	24.441	0.179	0.179	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.867	0.932	27.453	9.805	9.805	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.032	0.013	26.242	0.359	0.359	0.000	0.000	0.000	0.000
45	A	45	MET	0	0.026	0.017	24.294	0.166	0.166	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.844	0.919	28.204	9.297	9.297	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.098	-0.046	31.001	0.233	0.233	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.001	0.019	27.187	0.194	0.194	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.026	-0.003	31.242	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.054	-0.039	28.201	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.025	-0.020	30.563	0.044	0.044	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.048	0.035	25.934	0.289	0.289	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.071	-0.064	26.599	0.179	0.179	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.042	-0.035	25.744	-0.234	-0.234	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.851	-0.930	23.021	-10.569	-10.569	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.822	-0.881	21.756	-11.089	-11.089	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.101	-0.045	21.437	-0.348	-0.348	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.046	-0.038	16.995	0.279	0.279	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.931	-0.965	17.380	-14.116	-14.116	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.041	-0.028	16.295	-0.623	-0.623	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.084	-0.018	15.984	-0.428	-0.428	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.812	-0.918	13.245	-16.521	-16.521	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.953	-0.951	11.634	-18.593	-18.593	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.090	-0.058	10.965	-1.293	-1.293	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.803	-0.880	11.176	-18.562	-18.562	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.934	-0.974	5.626	-33.379	-33.379	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.925	-0.945	7.790	-18.712	-18.712	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.043	-0.011	10.601	0.684	0.684	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.096	-0.052	12.336	1.379	1.379	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.011	-0.008	14.603	0.941	0.941	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.112	-0.063	15.833	0.926	0.926	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.062	0.030	15.169	-0.673	-0.673	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.778	-0.887	14.413	-17.120	-17.120	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.025	-0.032	17.352	-0.044	-0.044	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.870	-0.941	12.667	-18.774	-18.774	0.000	0.000	0.000	0.000
76	A	76	GLU	0	0.017	0.001	11.479	-1.235	-1.235	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.025	-0.024	13.853	0.222	0.222	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.029	-0.011	14.959	0.349	0.349	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.031	0.015	10.460	-0.240	-0.240	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.001	0.000	13.546	0.453	0.453	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.056	-0.023	16.222	0.693	0.693	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.020	-0.023	13.665	0.665	0.665	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.793	0.892	12.170	20.348	20.348	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.065	-0.030	16.002	0.638	0.638	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.072	-0.010	19.107	1.157	1.157	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.875	0.924	19.354	14.679	14.679	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.951	-0.957	21.122	-12.088	-12.088	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.798	-0.921	19.578	-15.745	-15.745	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.095	-0.053	21.729	0.015	0.015	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.900	0.955	16.529	17.768	17.768	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.093	0.077	17.730	-0.825	-0.825	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.768	0.872	18.623	12.772	12.772	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.012	-0.004	21.240	-0.370	-0.370	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.806	-0.881	22.197	-13.099	-13.099	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.975	-0.982	24.087	-10.247	-10.247	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.826	-0.906	24.700	-11.894	-11.894	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.058	0.029	18.660	0.068	0.068	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.001	0.003	22.339	-0.073	-0.073	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.867	-0.940	24.577	-10.544	-10.544	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.038	-0.019	22.124	0.199	0.199	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.026	0.029	19.812	0.161	0.161	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.823	0.901	22.542	10.769	10.769	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.079	-0.037	25.296	0.612	0.612	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.043	-0.003	18.063	0.247	0.247	0.000	0.000	0.000	0.000
105	A	105	ASP	0	0.003	-0.009	23.230	0.352	0.352	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.843	0.933	24.877	12.729	12.729	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.104	-0.086	26.024	0.884	0.884	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.076	-0.029	28.185	0.378	0.378	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.866	-0.904	25.445	-12.219	-12.219	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.054	-0.031	25.829	0.099	0.099	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.060	-0.040	20.847	-0.331	-0.331	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.005	0.025	18.833	0.609	0.609	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.778	-0.893	18.985	-14.886	-14.886	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.006	0.000	16.919	-0.425	-0.425	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.992	-0.996	19.298	-13.051	-13.051	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.851	-0.928	21.987	-12.784	-12.784	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.033	0.033	14.355	0.329	0.329	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.824	0.909	18.998	15.114	15.114	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.074	-0.052	20.256	0.475	0.475	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.069	-0.019	20.426	0.780	0.780	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.008	-0.008	15.926	0.323	0.323	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.022	-0.002	19.814	0.133	0.133	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.072	-0.028	23.086	0.615	0.615	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.038	-0.004	20.203	0.764	0.764	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.029	-0.020	23.456	-0.117	-0.117	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.871	-0.932	18.834	-15.490	-15.490	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.157	-0.082	22.136	0.606	0.606	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.003	0.009	17.833	-0.255	-0.255	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.088	-0.071	16.203	0.820	0.820	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.842	-0.940	16.988	-16.034	-16.034	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.867	-0.907	12.593	-21.102	-21.102	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.794	-0.887	12.168	-22.426	-22.426	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.033	-0.028	13.189	-0.523	-0.523	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.918	-0.943	11.005	-24.455	-24.455	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.921	-0.975	6.844	-43.489	-43.489	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.027	-0.022	8.793	-1.924	-1.924	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.043	0.003	11.011	0.893	0.893	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.761	0.874	7.363	27.591	27.591	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.903	-0.938	6.204	-39.952	-39.952	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.015	0.009	7.476	1.884	1.884	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.830	-0.933	11.175	-19.762	-19.762	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.899	0.952	9.292	28.591	28.591	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.120	-0.098	11.336	0.525	0.525	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.085	-0.037	12.341	-0.814	-0.814	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.909	-0.934	14.159	-15.502	-15.502	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.032	-0.014	16.576	1.099	1.099	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.762	0.863	17.070	15.716	15.716	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.045	0.056	14.047	-0.412	-0.412	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.875	-0.957	16.659	-16.035	-16.035	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.085	-0.085	18.063	-0.423	-0.423	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.909	-0.960	18.427	-15.212	-15.212	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.785	-0.885	13.344	-21.890	-21.890	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.027	0.003	13.759	-1.347	-1.347	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.035	-0.019	15.729	-0.222	-0.222	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.892	-0.927	10.974	-23.591	-23.591	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.011	0.004	10.229	0.144	0.144	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.016	0.001	12.025	-0.743	-0.743	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.767	0.869	12.928	23.044	23.044	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.057	-0.051	13.085	-1.460	-1.460	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.045	-0.010	14.109	-0.194	-0.194	0.000	0.000	0.000	0.000
161	A	161	GLU	-2	-1.926	-1.960	16.335	-30.643	-30.643	0.000	0.000	0.000	0.000

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