FMO DATABASE

FMODB ID: N7VJQ

Calculation Name: 2K2V-A-Other549

Preferred Name:

Target Type:

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2K2V

Chain ID: A

ChEMBL ID:

UniProt ID: Q8YY42

Base Structure: SolutionNMR

Registration Date: 2025-10-12

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	126
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1126251.334909
FMO2-HF: Nuclear repulsion	1073652.057018
FMO2-HF: Total energy	-52599.277891
FMO2-MP2: Total energy	-52750.231782

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.
-284.859	-274.629	10.827	-10.108	-10.951	-0.108

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 : 0.786 / q_NPA : 0.900

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	SER	0	-0.003	-0.010	2.989	-1.163	1.849	0.516	-1.377	-2.152	-0.009
4	A	4	VAL	0	-0.034	0.000	4.290	4.134	4.305	-0.001	-0.016	-0.155	0.000
5	A	5	GLU	-1	-0.805	-0.889	4.496	-32.047	-31.896	-0.001	-0.011	-0.138	0.000
122	A	122	ARG	1	0.646	0.787	2.724	24.117	26.101	2.491	-1.519	-2.957	-0.012
123	A	123	GLY	0	-0.066	-0.041	2.093	-47.558	-43.040	7.822	-7.110	-5.230	-0.087
124	A	124	TYR	0	-0.059	-0.039	3.790	2.092	2.243	0.000	-0.043	-0.108	0.000
125	A	125	LYS	1	0.873	0.932	4.661	35.733	35.976	0.000	-0.032	-0.211	0.000
6	A	6	ARG	1	0.878	0.935	7.438	18.491	18.491	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.855	-0.947	9.349	-17.221	-17.221	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.842	-0.909	8.018	-20.031	-20.031	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.092	-0.041	8.975	0.401	0.401	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.788	0.868	9.395	20.596	20.596	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.813	-0.891	5.927	-32.749	-32.749	0.000	0.000	0.000	0.000
12	A	12	HIS	1	0.803	0.872	9.264	20.111	20.111	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.786	0.892	12.427	15.724	15.724	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.059	0.037	10.011	0.401	0.401	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.879	-0.928	12.290	-18.099	-18.099	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.096	-0.077	14.078	1.082	1.082	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.840	-0.902	17.104	-12.368	-12.368	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.019	0.014	15.260	0.316	0.316	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.049	-0.035	12.803	-0.116	-0.116	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.043	-0.009	17.323	-0.072	-0.072	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.999	-1.000	18.902	-12.367	-12.367	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.047	0.056	18.348	0.187	0.187	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.976	-0.999	16.760	-16.821	-16.821	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.919	-0.934	16.986	-15.234	-15.234	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.911	0.926	16.533	17.501	17.501	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.943	-0.968	17.640	-13.476	-13.476	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.772	-0.892	20.079	-14.273	-14.273	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.761	0.866	12.865	20.428	20.428	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.019	0.004	16.693	-0.531	-0.531	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.005	-0.003	17.724	0.375	0.375	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.036	0.031	19.451	0.416	0.416	0.000	0.000	0.000	0.000
32	A	32	TRP	0	-0.008	-0.033	11.646	0.035	0.035	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.011	-0.030	17.634	0.378	0.378	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.001	-0.013	20.560	0.435	0.435	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.028	0.015	19.739	0.503	0.503	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.060	-0.014	16.278	-0.214	-0.214	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.919	-0.981	20.564	-11.557	-11.557	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.923	-0.958	24.199	-11.034	-11.034	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.054	-0.022	21.075	0.163	0.163	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.156	-0.073	20.704	-0.092	-0.092	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.881	-0.938	24.766	-10.127	-10.127	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.080	-0.018	23.638	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.022	-0.016	29.236	0.332	0.332	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.038	0.003	23.019	0.016	0.016	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.008	0.005	28.338	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.073	0.027	24.927	-0.407	-0.407	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.752	0.861	22.788	12.281	12.281	0.000	0.000	0.000	0.000
48	A	48	TRP	0	0.053	0.030	20.668	-0.367	-0.367	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.934	0.958	17.796	17.497	17.497	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.976	1.008	18.311	12.425	12.425	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.968	0.986	14.478	20.134	20.134	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.003	0.000	18.111	0.848	0.848	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.927	0.958	20.301	12.313	12.313	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.915	0.968	22.965	12.937	12.937	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.023	-0.043	19.721	0.390	0.390	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.010	-0.003	14.388	0.360	0.360	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.041	0.033	16.182	-0.763	-0.763	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.002	0.001	16.133	-0.399	-0.399	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.984	-0.982	19.975	-11.827	-11.827	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.889	-0.935	22.940	-12.529	-12.529	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.912	0.964	24.198	11.709	11.709	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.008	0.001	25.860	-0.517	-0.517	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.024	-0.016	25.419	0.289	0.289	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.884	-0.932	28.634	-9.605	-9.605	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.029	-0.018	24.227	-0.149	-0.149	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.003	-0.015	27.454	0.145	0.145	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.064	0.035	27.430	0.319	0.319	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.031	-0.004	19.633	-0.543	-0.543	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.038	-0.010	23.763	0.484	0.484	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.024	-0.009	25.482	-0.083	-0.083	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.835	-0.920	24.826	-11.763	-11.763	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.887	-0.954	24.121	-12.189	-12.189	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.917	-0.946	23.182	-13.294	-13.294	0.000	0.000	0.000	0.000
74	A	74	CYS	0	-0.064	-0.022	20.448	-0.901	-0.901	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.032	0.025	19.981	-0.629	-0.629	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.690	0.839	18.542	12.492	12.492	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.798	-0.888	14.132	-22.599	-22.599	0.000	0.000	0.000	0.000
78	A	78	MET	0	0.005	0.039	15.606	1.324	1.324	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.056	-0.029	17.435	-0.484	-0.484	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.041	0.020	20.516	0.201	0.201	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.927	-0.956	23.362	-10.643	-10.643	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.019	-0.026	24.723	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.072	0.049	27.822	0.203	0.203	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.896	-0.969	30.326	-10.208	-10.208	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.068	0.034	31.161	0.286	0.286	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.079	-0.029	32.054	0.206	0.206	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.067	-0.050	33.173	0.213	0.213	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.724	0.844	33.940	9.292	9.292	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.935	-0.961	35.581	-8.210	-8.210	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.957	-0.966	36.992	-7.734	-7.734	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.884	-0.932	34.460	-9.145	-9.145	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.010	-0.004	30.580	-0.188	-0.188	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.088	-0.042	27.539	0.104	0.104	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.061	0.037	23.620	0.050	0.050	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.058	-0.032	21.782	-0.105	-0.105	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.816	0.897	15.657	18.729	18.729	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.085	0.033	16.810	0.206	0.206	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.037	-0.014	12.826	-0.356	-0.356	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.848	-0.919	14.199	-19.514	-19.514	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.014	-0.014	16.996	1.127	1.127	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.895	-0.935	17.996	-17.561	-17.561	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.049	0.032	20.257	0.693	0.693	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.102	-0.071	23.443	-0.086	-0.086	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.987	-0.991	26.735	-9.898	-9.898	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.004	0.012	24.668	0.312	0.312	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.867	-0.936	27.156	-11.034	-11.034	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.972	-0.992	23.279	-13.408	-13.408	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.851	-0.934	22.213	-13.756	-13.756	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.016	0.026	21.757	-0.498	-0.498	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.049	-0.042	19.770	-0.060	-0.060	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.825	-0.899	16.611	-18.591	-18.591	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.037	0.027	17.195	-1.336	-1.336	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.029	-0.007	16.992	-1.081	-1.081	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.020	-0.012	15.426	-1.510	-1.510	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.827	-0.921	12.837	-24.014	-24.014	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.052	0.017	11.734	-2.753	-2.753	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.023	-0.015	11.083	-2.826	-2.826	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.048	-0.022	9.157	-3.597	-3.597	0.000	0.000	0.000	0.000
119	A	119	TRP	0	0.057	0.040	7.304	-7.489	-7.489	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.023	-0.006	6.662	-5.945	-5.945	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.047	-0.027	5.956	-5.386	-5.386	0.000	0.000	0.000	0.000
126	A	126	PHE	-1	-0.875	-0.919	9.316	-23.203	-23.203	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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