FMO DATABASE

FMODB ID: KQZ43

Calculation Name: 2OEE-B-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OEE

Chain ID: B

ChEMBL ID:

UniProt ID: O07542

Base Structure: X-ray

Registration Date: 2025-10-06

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	93
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-633500.793603
FMO2-HF: Nuclear repulsion	594169.470188
FMO2-HF: Total energy	-39331.323415
FMO2-MP2: Total energy	-39443.698639

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(B:3:VAL)

Summations of interaction energy for fragment #1(B:3:VAL)

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.
-125.318	-122.198	1.644	-1.664	-3.099	-0.009

Interaction energy analysis for fragmet #1(B:3:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / q_NPA : 0.923

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	B	5	PHE	0	0.049	0.022	3.277	-4.333	-2.074	0.062	-1.106	-1.215	-0.004
4	B	6	TYR	0	0.025	0.000	5.070	2.504	2.622	-0.001	-0.003	-0.114	0.000
5	B	7	ASP	-1	-0.880	-0.937	3.393	-48.220	-47.692	0.009	-0.160	-0.378	-0.001
6	B	8	VAL	0	0.022	0.001	2.478	1.800	1.985	1.575	-0.394	-1.365	-0.004
7	B	9	ALA	0	0.000	0.012	5.394	4.095	4.125	-0.001	-0.001	-0.027	0.000
8	B	10	TYR	0	0.007	-0.003	8.634	3.043	3.043	0.000	0.000	0.000	0.000
9	B	11	ASP	-1	-0.901	-0.943	6.972	-29.510	-29.510	0.000	0.000	0.000	0.000
10	B	12	LEU	0	-0.044	-0.021	9.058	2.142	2.142	0.000	0.000	0.000	0.000
11	B	13	GLU	-1	-0.834	-0.897	10.686	-16.336	-16.336	0.000	0.000	0.000	0.000
12	B	14	ASN	0	-0.030	-0.025	11.750	2.775	2.775	0.000	0.000	0.000	0.000
13	B	15	ALA	0	-0.024	-0.008	12.303	1.253	1.253	0.000	0.000	0.000	0.000
14	B	16	LEU	0	-0.014	-0.002	14.205	1.158	1.158	0.000	0.000	0.000	0.000
15	B	17	ARG	1	0.821	0.889	16.703	16.797	16.797	0.000	0.000	0.000	0.000
16	B	18	GLY	0	-0.010	0.004	17.505	0.771	0.771	0.000	0.000	0.000	0.000
17	B	19	SER	0	-0.038	-0.013	18.467	0.547	0.547	0.000	0.000	0.000	0.000
18	B	20	GLU	-1	-0.832	-0.903	20.075	-10.356	-10.356	0.000	0.000	0.000	0.000
19	B	21	GLU	-1	-0.832	-0.937	21.360	-12.791	-12.791	0.000	0.000	0.000	0.000
20	B	22	PHE	0	-0.004	-0.006	21.182	0.457	0.457	0.000	0.000	0.000	0.000
21	B	23	THR	0	-0.024	-0.014	23.193	0.496	0.496	0.000	0.000	0.000	0.000
22	B	24	ARG	1	0.809	0.892	25.773	10.439	10.439	0.000	0.000	0.000	0.000
23	B	25	LEU	0	0.006	0.008	24.686	0.373	0.373	0.000	0.000	0.000	0.000
24	B	26	LYS	1	0.877	0.926	26.700	10.459	10.459	0.000	0.000	0.000	0.000
25	B	27	ASN	0	-0.005	-0.013	28.510	0.299	0.299	0.000	0.000	0.000	0.000
26	B	28	LEU	0	-0.006	-0.001	30.706	0.324	0.324	0.000	0.000	0.000	0.000
27	B	29	TYR	0	-0.010	0.002	30.838	0.292	0.292	0.000	0.000	0.000	0.000
28	B	30	ASP	-1	-0.840	-0.920	32.007	-9.268	-9.268	0.000	0.000	0.000	0.000
29	B	31	GLU	-1	-0.881	-0.935	34.460	-7.851	-7.851	0.000	0.000	0.000	0.000
30	B	32	VAL	0	-0.023	-0.021	36.115	0.269	0.269	0.000	0.000	0.000	0.000
31	B	33	ASN	0	-0.015	-0.022	34.726	0.364	0.364	0.000	0.000	0.000	0.000
32	B	34	ALA	0	-0.028	-0.004	38.200	0.142	0.142	0.000	0.000	0.000	0.000
33	B	35	ASP	-1	-0.844	-0.912	40.461	-6.790	-6.790	0.000	0.000	0.000	0.000
34	B	36	GLU	-1	-0.902	-0.959	42.551	-6.484	-6.484	0.000	0.000	0.000	0.000
35	B	37	SER	0	-0.034	-0.021	44.895	0.063	0.063	0.000	0.000	0.000	0.000
36	B	38	ALA	0	-0.031	-0.018	40.762	-0.028	-0.028	0.000	0.000	0.000	0.000
37	B	39	LYS	1	0.860	0.931	38.857	7.640	7.640	0.000	0.000	0.000	0.000
38	B	40	ARG	1	0.904	0.958	40.836	6.433	6.433	0.000	0.000	0.000	0.000
39	B	41	MET	0	-0.060	-0.028	42.836	0.045	0.045	0.000	0.000	0.000	0.000
40	B	42	PHE	0	0.045	0.011	33.030	-0.051	-0.051	0.000	0.000	0.000	0.000
41	B	43	GLU	-1	-0.826	-0.901	38.167	-7.943	-7.943	0.000	0.000	0.000	0.000
42	B	44	ASN	0	-0.003	0.000	39.433	0.023	0.023	0.000	0.000	0.000	0.000
43	B	45	PHE	0	-0.031	-0.024	35.143	0.038	0.038	0.000	0.000	0.000	0.000
44	B	46	ARG	1	0.849	0.912	30.187	9.413	9.413	0.000	0.000	0.000	0.000
45	B	47	ASP	-1	-0.853	-0.930	36.845	-8.006	-8.006	0.000	0.000	0.000	0.000
46	B	48	VAL	0	-0.135	-0.077	39.140	0.134	0.134	0.000	0.000	0.000	0.000
47	B	49	GLN	0	-0.041	-0.015	33.767	0.126	0.126	0.000	0.000	0.000	0.000
48	B	50	LEU	0	-0.039	-0.006	33.025	-0.189	-0.189	0.000	0.000	0.000	0.000
49	B	51	ARG	0	-0.052	-0.011	36.159	-0.532	-0.532	0.000	0.000	0.000	0.000
50	B	69	GLN	0	0.043	0.002	46.677	0.023	0.023	0.000	0.000	0.000	0.000
51	B	70	ALA	0	0.066	0.030	41.129	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	71	GLN	0	0.062	0.009	39.878	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	72	LYS	1	0.922	0.975	43.597	6.189	6.189	0.000	0.000	0.000	0.000
54	B	73	THR	0	0.024	0.017	41.236	0.053	0.053	0.000	0.000	0.000	0.000
55	B	74	VAL	0	0.031	0.026	38.983	-0.055	-0.055	0.000	0.000	0.000	0.000
56	B	75	ALA	0	0.012	0.007	41.346	-0.029	-0.029	0.000	0.000	0.000	0.000
57	B	76	LEU	0	-0.055	-0.026	44.348	0.094	0.094	0.000	0.000	0.000	0.000
58	B	77	VAL	0	0.021	0.007	38.937	0.050	0.050	0.000	0.000	0.000	0.000
59	B	78	GLN	0	-0.009	-0.009	38.543	0.097	0.097	0.000	0.000	0.000	0.000
60	B	79	GLN	0	-0.065	-0.030	41.424	0.045	0.045	0.000	0.000	0.000	0.000
61	B	80	HIS	0	-0.002	0.008	42.026	0.046	0.046	0.000	0.000	0.000	0.000
62	B	81	GLU	-1	-0.822	-0.889	39.763	-7.791	-7.791	0.000	0.000	0.000	0.000
63	B	82	LYS	1	0.805	0.899	37.001	7.892	7.892	0.000	0.000	0.000	0.000
64	B	83	ILE	0	0.022	0.008	36.967	-0.235	-0.235	0.000	0.000	0.000	0.000
65	B	84	SER	0	0.002	-0.001	36.264	-0.253	-0.253	0.000	0.000	0.000	0.000
66	B	85	GLN	0	-0.021	-0.032	34.790	-0.370	-0.370	0.000	0.000	0.000	0.000
67	B	86	LEU	0	-0.016	0.008	31.145	-0.351	-0.351	0.000	0.000	0.000	0.000
68	B	87	MET	0	-0.006	0.002	31.433	-0.331	-0.331	0.000	0.000	0.000	0.000
69	B	88	GLU	-1	-0.929	-0.970	31.370	-9.002	-9.002	0.000	0.000	0.000	0.000
70	B	89	ALA	0	-0.059	-0.027	28.478	-0.355	-0.355	0.000	0.000	0.000	0.000
71	B	90	GLU	-1	-0.839	-0.915	26.965	-10.237	-10.237	0.000	0.000	0.000	0.000
72	B	91	GLN	0	0.023	0.004	26.625	-0.461	-0.461	0.000	0.000	0.000	0.000
73	B	92	ARG	1	0.923	0.952	25.806	9.777	9.777	0.000	0.000	0.000	0.000
74	B	93	MET	0	0.016	0.029	21.413	-0.722	-0.722	0.000	0.000	0.000	0.000
75	B	94	SER	0	-0.030	-0.011	21.955	-0.783	-0.783	0.000	0.000	0.000	0.000
76	B	95	MET	0	-0.021	-0.015	22.463	-0.307	-0.307	0.000	0.000	0.000	0.000
77	B	96	LEU	0	0.022	0.025	17.743	-0.430	-0.430	0.000	0.000	0.000	0.000
78	B	97	ILE	0	0.020	0.002	17.566	-0.957	-0.957	0.000	0.000	0.000	0.000
79	B	98	GLY	0	0.029	0.023	17.853	-0.727	-0.727	0.000	0.000	0.000	0.000
80	B	99	GLU	-1	-0.844	-0.909	18.281	-14.113	-14.113	0.000	0.000	0.000	0.000
81	B	100	LEU	0	0.000	-0.002	13.026	-0.862	-0.862	0.000	0.000	0.000	0.000
82	B	101	ASN	0	-0.046	-0.035	13.696	-1.640	-1.640	0.000	0.000	0.000	0.000
83	B	102	LYS	1	0.842	0.893	15.172	13.143	13.143	0.000	0.000	0.000	0.000
84	B	103	ILE	0	-0.046	-0.013	11.397	-0.307	-0.307	0.000	0.000	0.000	0.000
85	B	104	ILE	0	-0.030	-0.022	9.547	-1.128	-1.128	0.000	0.000	0.000	0.000
86	B	105	MET	0	-0.025	-0.012	11.428	-0.617	-0.617	0.000	0.000	0.000	0.000
87	B	106	LYS	1	0.932	0.997	14.055	16.816	16.816	0.000	0.000	0.000	0.000
88	B	107	PRO	0	0.027	0.007	10.992	0.685	0.685	0.000	0.000	0.000	0.000
89	B	108	LEU	0	-0.066	-0.038	14.061	0.301	0.301	0.000	0.000	0.000	0.000
90	B	109	GLU	-1	-0.935	-0.979	16.539	-13.916	-13.916	0.000	0.000	0.000	0.000
91	B	110	GLU	-1	-0.968	-0.990	15.679	-18.555	-18.555	0.000	0.000	0.000	0.000
92	B	111	LEU	0	-0.113	-0.042	16.993	0.230	0.230	0.000	0.000	0.000	0.000
93	B	112	TYR	-1	-0.982	-0.973	19.620	-12.245	-12.245	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:VAL)