FMO DATABASE

FMODB ID: 65M2Z

Calculation Name: 1TLQ-A-Xray549

Preferred Name:

Target Type:

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1TLQ

Chain ID: A

ChEMBL ID:

UniProt ID: P54173

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

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	-1604185.395198
FMO2-HF: Nuclear repulsion	1540895.339016
FMO2-HF: Total energy	-63290.056182
FMO2-MP2: Total energy	-63474.04964

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:6:TYR)

Summations of interaction energy for fragment #1(A:6:TYR)

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.
-178.727	-170.852	8.597	-7.369	-9.102	-0.066

Interaction energy analysis for fragmet #1(A:6:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / q_NPA : 0.914

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	8	MET	0	0.043	0.010	3.416	-3.291	-1.264	0.014	-0.943	-1.097	-0.001
5	A	10	GLU	-1	-0.750	-0.875	2.080	-91.934	-88.409	7.718	-5.734	-5.509	-0.062
6	A	11	MET	0	-0.024	-0.008	2.492	-0.359	1.085	0.581	-0.427	-1.598	-0.002
7	A	12	VAL	0	-0.006	0.020	5.134	3.842	3.869	-0.001	-0.005	-0.020	0.000
9	A	14	ILE	0	-0.005	-0.006	2.775	0.144	0.996	0.285	-0.260	-0.878	-0.001
4	A	9	ASN	0	-0.003	-0.001	5.750	0.098	0.098	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.894	-0.946	7.720	-24.620	-24.620	0.000	0.000	0.000	0.000
10	A	15	THR	0	-0.016	-0.028	7.271	2.568	2.568	0.000	0.000	0.000	0.000
11	A	16	LYS	1	0.845	0.906	10.224	22.014	22.014	0.000	0.000	0.000	0.000
12	A	17	ASP	-1	-0.877	-0.935	9.824	-20.796	-20.796	0.000	0.000	0.000	0.000
13	A	18	MET	0	-0.083	-0.042	7.877	1.401	1.401	0.000	0.000	0.000	0.000
14	A	19	LEU	0	0.008	0.006	12.520	1.144	1.144	0.000	0.000	0.000	0.000
15	A	20	ASN	0	0.004	0.003	14.314	1.594	1.594	0.000	0.000	0.000	0.000
16	A	21	LYS	1	0.877	0.942	13.156	16.987	16.987	0.000	0.000	0.000	0.000
17	A	22	ARG	1	0.747	0.854	16.061	14.719	14.719	0.000	0.000	0.000	0.000
18	A	23	GLY	0	0.033	0.034	18.481	0.563	0.563	0.000	0.000	0.000	0.000
19	A	24	VAL	0	-0.015	-0.007	19.370	0.516	0.516	0.000	0.000	0.000	0.000
20	A	25	MET	0	0.012	0.003	18.682	-0.713	-0.713	0.000	0.000	0.000	0.000
21	A	26	ILE	0	-0.009	-0.020	16.256	0.377	0.377	0.000	0.000	0.000	0.000
22	A	27	GLU	-1	-0.852	-0.928	20.317	-11.487	-11.487	0.000	0.000	0.000	0.000
23	A	28	ASP	-1	-0.767	-0.875	23.410	-11.471	-11.471	0.000	0.000	0.000	0.000
24	A	29	ILE	0	0.026	0.016	19.343	0.358	0.358	0.000	0.000	0.000	0.000
25	A	30	ALA	0	-0.047	-0.023	23.641	0.397	0.397	0.000	0.000	0.000	0.000
26	A	31	ARG	1	0.840	0.874	25.361	11.390	11.390	0.000	0.000	0.000	0.000
27	A	32	ILE	0	-0.003	0.021	25.973	0.430	0.430	0.000	0.000	0.000	0.000
28	A	33	VAL	0	-0.053	-0.015	24.589	0.301	0.301	0.000	0.000	0.000	0.000
29	A	34	GLN	0	0.021	-0.016	27.829	0.195	0.195	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.826	0.911	30.972	8.739	8.739	0.000	0.000	0.000	0.000
31	A	36	LEU	0	0.009	0.002	28.320	0.282	0.282	0.000	0.000	0.000	0.000
32	A	37	GLN	0	0.027	0.015	30.399	0.324	0.324	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.854	-0.902	33.426	-7.954	-7.954	0.000	0.000	0.000	0.000
34	A	39	LYS	1	0.911	0.931	36.563	7.430	7.430	0.000	0.000	0.000	0.000
35	A	40	TYR	0	-0.041	-0.002	32.873	0.101	0.101	0.000	0.000	0.000	0.000
36	A	41	ASN	0	-0.021	-0.018	33.525	0.221	0.221	0.000	0.000	0.000	0.000
37	A	42	PRO	0	0.025	0.012	35.614	-0.179	-0.179	0.000	0.000	0.000	0.000
38	A	43	ASN	0	-0.064	-0.027	37.193	0.055	0.055	0.000	0.000	0.000	0.000
39	A	44	LEU	0	0.023	0.015	29.874	-0.077	-0.077	0.000	0.000	0.000	0.000
40	A	45	PRO	0	-0.002	-0.001	30.559	-0.081	-0.081	0.000	0.000	0.000	0.000
41	A	46	LEU	0	0.089	0.053	27.082	-0.275	-0.275	0.000	0.000	0.000	0.000
42	A	47	SER	0	0.015	0.004	26.118	-0.371	-0.371	0.000	0.000	0.000	0.000
43	A	48	VAL	0	0.063	0.035	25.224	-0.501	-0.501	0.000	0.000	0.000	0.000
44	A	49	CYS	0	-0.034	0.006	25.252	-0.344	-0.344	0.000	0.000	0.000	0.000
45	A	50	MET	0	-0.009	-0.007	22.192	-0.284	-0.284	0.000	0.000	0.000	0.000
46	A	51	GLU	-1	-0.940	-0.961	20.795	-13.350	-13.350	0.000	0.000	0.000	0.000
47	A	52	ASN	0	-0.033	-0.026	20.427	-0.749	-0.749	0.000	0.000	0.000	0.000
48	A	53	VAL	0	0.054	0.033	18.454	-0.491	-0.491	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.813	-0.889	15.440	-19.748	-19.748	0.000	0.000	0.000	0.000
50	A	55	LYS	1	0.852	0.930	15.594	16.517	16.517	0.000	0.000	0.000	0.000
51	A	56	VAL	0	-0.028	-0.001	16.437	-0.675	-0.675	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.066	0.017	13.149	-0.823	-0.823	0.000	0.000	0.000	0.000
53	A	58	ASN	0	-0.093	-0.054	11.543	-2.793	-2.793	0.000	0.000	0.000	0.000
54	A	59	LYS	1	0.915	0.971	12.162	16.279	16.279	0.000	0.000	0.000	0.000
55	A	60	ARG	1	0.961	0.967	7.292	30.741	30.741	0.000	0.000	0.000	0.000
56	A	61	GLU	-1	-0.887	-0.929	10.224	-19.519	-19.519	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.008	0.022	13.148	0.102	0.102	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.005	0.004	7.073	-0.149	-0.149	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.023	-0.019	6.627	1.379	1.379	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.028	0.031	10.882	0.519	0.519	0.000	0.000	0.000	0.000
61	A	66	VAL	0	0.037	0.003	12.826	0.587	0.587	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.022	-0.021	7.276	0.121	0.121	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.048	-0.031	11.939	0.470	0.470	0.000	0.000	0.000	0.000
64	A	69	GLY	0	0.023	0.005	13.965	0.764	0.764	0.000	0.000	0.000	0.000
65	A	70	LEU	0	0.037	0.001	13.225	0.563	0.563	0.000	0.000	0.000	0.000
66	A	71	ALA	0	-0.044	-0.009	12.445	0.376	0.376	0.000	0.000	0.000	0.000
67	A	72	LEU	0	-0.009	-0.006	14.386	0.611	0.611	0.000	0.000	0.000	0.000
68	A	73	ASP	-1	-0.686	-0.836	18.008	-12.969	-12.969	0.000	0.000	0.000	0.000
69	A	74	GLN	0	-0.013	-0.018	12.368	0.195	0.195	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.032	-0.022	14.818	0.265	0.265	0.000	0.000	0.000	0.000
71	A	76	ALA	0	0.034	0.038	18.026	0.514	0.514	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.821	-0.901	19.453	-12.658	-12.658	0.000	0.000	0.000	0.000
73	A	78	GLN	0	-0.114	-0.068	17.561	0.637	0.637	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.803	0.901	20.712	10.460	10.460	0.000	0.000	0.000	0.000
75	A	80	LEU	0	-0.043	-0.023	17.270	0.083	0.083	0.000	0.000	0.000	0.000
76	A	81	LEU	0	-0.020	0.013	19.313	-0.336	-0.336	0.000	0.000	0.000	0.000
77	A	82	PRO	0	-0.015	-0.004	22.161	0.395	0.395	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.806	-0.903	25.069	-9.635	-9.635	0.000	0.000	0.000	0.000
79	A	84	PRO	0	-0.090	-0.053	28.523	0.019	0.019	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.004	-0.009	21.932	0.016	0.016	0.000	0.000	0.000	0.000
81	A	86	GLN	0	-0.032	-0.031	23.969	-0.551	-0.551	0.000	0.000	0.000	0.000
82	A	87	HIS	0	0.058	0.023	26.061	-0.070	-0.070	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.071	-0.026	27.806	0.072	0.072	0.000	0.000	0.000	0.000
84	A	89	VAL	0	0.010	0.007	22.369	-0.047	-0.047	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.866	-0.924	25.865	-10.124	-10.124	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.102	-0.080	27.223	0.151	0.151	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.891	-0.926	28.757	-9.964	-9.964	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.907	-0.945	29.634	-8.288	-8.288	0.000	0.000	0.000	0.000
89	A	94	PRO	0	0.028	0.002	31.386	-0.136	-0.136	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.100	-0.047	33.568	0.092	0.092	0.000	0.000	0.000	0.000
91	A	96	TYR	0	-0.062	-0.039	23.939	-0.242	-0.242	0.000	0.000	0.000	0.000
92	A	97	GLY	0	0.122	0.058	28.007	0.069	0.069	0.000	0.000	0.000	0.000
93	A	98	ILE	0	-0.135	-0.069	21.927	-0.218	-0.218	0.000	0.000	0.000	0.000
94	A	99	ASP	-1	-0.792	-0.874	22.651	-11.889	-11.889	0.000	0.000	0.000	0.000
95	A	100	GLU	0	0.038	-0.014	23.063	-0.306	-0.306	0.000	0.000	0.000	0.000
96	A	101	ILE	0	-0.053	-0.030	22.948	-0.162	-0.162	0.000	0.000	0.000	0.000
97	A	102	ILE	0	0.001	0.005	17.480	-0.416	-0.416	0.000	0.000	0.000	0.000
98	A	103	PRO	0	0.008	0.001	19.098	-0.729	-0.729	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.011	0.007	20.325	0.141	0.141	0.000	0.000	0.000	0.000
100	A	105	SER	0	-0.079	-0.032	16.252	-0.197	-0.197	0.000	0.000	0.000	0.000
101	A	106	ILE	0	-0.009	-0.011	16.557	-0.576	-0.576	0.000	0.000	0.000	0.000
102	A	107	VAL	0	0.030	0.002	18.561	0.055	0.055	0.000	0.000	0.000	0.000
103	A	108	ASN	0	-0.004	-0.004	21.357	0.730	0.730	0.000	0.000	0.000	0.000
104	A	109	VAL	0	-0.085	-0.034	17.244	0.227	0.227	0.000	0.000	0.000	0.000
105	A	110	TYR	0	-0.001	-0.013	17.619	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	111	GLY	0	0.064	0.056	23.331	0.494	0.494	0.000	0.000	0.000	0.000
107	A	112	SER	0	0.022	0.005	26.470	-0.098	-0.098	0.000	0.000	0.000	0.000
108	A	113	ILE	0	0.031	0.031	29.146	0.141	0.141	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.043	0.027	25.481	0.042	0.042	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.005	-0.016	25.657	0.044	0.044	0.000	0.000	0.000	0.000
111	A	116	THR	0	-0.056	-0.031	27.827	0.244	0.244	0.000	0.000	0.000	0.000
112	A	117	ASN	0	-0.009	-0.009	28.213	0.430	0.430	0.000	0.000	0.000	0.000
113	A	118	PHE	0	-0.015	0.003	24.504	0.046	0.046	0.000	0.000	0.000	0.000
114	A	119	GLY	0	0.036	0.020	27.548	0.069	0.069	0.000	0.000	0.000	0.000
115	A	120	TYR	0	-0.056	-0.033	30.656	0.319	0.319	0.000	0.000	0.000	0.000
116	A	121	LEU	0	-0.027	-0.022	27.120	0.160	0.160	0.000	0.000	0.000	0.000
117	A	122	ASP	-1	-0.853	-0.899	28.956	-9.960	-9.960	0.000	0.000	0.000	0.000
118	A	123	LYS	1	0.886	0.943	30.359	8.480	8.480	0.000	0.000	0.000	0.000
119	A	124	GLU	-1	-0.986	-0.992	33.556	-7.983	-7.983	0.000	0.000	0.000	0.000
120	A	125	LYS	1	0.955	0.984	28.514	9.983	9.983	0.000	0.000	0.000	0.000
121	A	126	ILE	0	-0.028	-0.026	30.902	0.282	0.282	0.000	0.000	0.000	0.000
122	A	127	GLY	0	-0.034	-0.024	29.874	-0.328	-0.328	0.000	0.000	0.000	0.000
123	A	128	ILE	0	0.093	0.035	24.303	0.109	0.109	0.000	0.000	0.000	0.000
124	A	129	ILE	0	0.015	0.008	25.900	-0.102	-0.102	0.000	0.000	0.000	0.000
125	A	130	LYS	1	0.931	0.970	27.840	8.790	8.790	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-1.019	-1.018	28.794	-9.893	-9.893	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.003	-0.003	23.272	0.003	0.003	0.000	0.000	0.000	0.000
128	A	133	ASP	-1	-0.934	-0.952	27.582	-9.718	-9.718	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.822	-0.905	26.480	-10.046	-10.046	0.000	0.000	0.000	0.000
130	A	135	SER	0	-0.112	-0.065	30.452	0.259	0.259	0.000	0.000	0.000	0.000
131	A	136	PRO	0	-0.074	-0.028	28.056	-0.070	-0.070	0.000	0.000	0.000	0.000
132	A	137	ASP	-1	-0.918	-0.958	24.352	-10.468	-10.468	0.000	0.000	0.000	0.000
133	A	138	GLY	0	-0.068	-0.033	22.909	-0.477	-0.477	0.000	0.000	0.000	0.000
134	A	139	ILE	0	-0.073	-0.022	22.115	0.330	0.330	0.000	0.000	0.000	0.000
135	A	140	HIS	1	0.827	0.903	21.617	10.123	10.123	0.000	0.000	0.000	0.000
136	A	141	THR	0	0.038	0.023	23.279	-0.184	-0.184	0.000	0.000	0.000	0.000
137	A	142	PHE	0	-0.020	-0.012	19.803	-0.176	-0.176	0.000	0.000	0.000	0.000
138	A	143	LEU	0	-0.033	-0.012	18.608	-0.529	-0.529	0.000	0.000	0.000	0.000
139	A	144	ASP	-1	-0.777	-0.868	20.979	-11.502	-11.502	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.840	-0.934	23.394	-11.469	-11.469	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.042	-0.014	16.851	-0.392	-0.392	0.000	0.000	0.000	0.000
142	A	147	VAL	0	-0.015	-0.009	20.152	-0.256	-0.256	0.000	0.000	0.000	0.000
143	A	148	ALA	0	0.020	0.014	22.057	0.120	0.120	0.000	0.000	0.000	0.000
144	A	149	ALA	0	0.007	0.002	20.910	0.179	0.179	0.000	0.000	0.000	0.000
145	A	150	LEU	0	-0.037	-0.028	16.371	-0.186	-0.186	0.000	0.000	0.000	0.000
146	A	151	ALA	0	0.029	0.008	20.533	0.045	0.045	0.000	0.000	0.000	0.000
147	A	152	ALA	0	-0.002	0.003	24.013	0.289	0.289	0.000	0.000	0.000	0.000
148	A	153	ALA	0	-0.007	-0.009	20.934	0.269	0.269	0.000	0.000	0.000	0.000
149	A	154	ALA	0	-0.009	-0.006	21.757	0.132	0.132	0.000	0.000	0.000	0.000
150	A	155	ALA	0	0.007	0.008	23.258	0.261	0.261	0.000	0.000	0.000	0.000
151	A	156	SER	0	-0.020	-0.026	25.303	0.473	0.473	0.000	0.000	0.000	0.000
152	A	157	ARG	1	0.892	0.932	21.298	13.266	13.266	0.000	0.000	0.000	0.000
153	A	158	ILE	0	-0.003	0.006	25.146	0.189	0.189	0.000	0.000	0.000	0.000
154	A	159	ALA	0	-0.028	-0.015	27.867	0.271	0.271	0.000	0.000	0.000	0.000
155	A	160	HIS	0	-0.036	-0.018	27.525	0.441	0.441	0.000	0.000	0.000	0.000
156	A	161	THR	0	-0.022	-0.011	26.373	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	162	HIS	0	-0.013	-0.039	28.782	0.072	0.072	0.000	0.000	0.000	0.000
158	A	163	GLN	0	-0.069	-0.032	32.038	0.421	0.421	0.000	0.000	0.000	0.000
159	A	164	ASP	-1	-0.874	-0.928	28.919	-10.307	-10.307	0.000	0.000	0.000	0.000
160	A	165	LEU	0	-0.165	-0.072	31.719	-0.035	-0.035	0.000	0.000	0.000	0.000
161	A	166	GLN	-1	-1.007	-0.988	33.750	-8.090	-8.090	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:TYR)