FMO DATABASE

FMODB ID: QLLMY

Calculation Name: 2P7T-C-Xray547

Preferred Name:

Target Type:

Ligand Name: (1s)-2-hydroxy-1-[(nonanoyloxy)methyl]ethyl myristate | nonan-1-ol | potassium ion

Ligand 3-letter code: 1EM | F09 | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2P7T

Chain ID: C

ChEMBL ID:

UniProt ID: P0A334

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	103
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-638030.934449
FMO2-HF: Nuclear repulsion	600416.697629
FMO2-HF: Total energy	-37614.236821
FMO2-MP2: Total energy	-37725.98385

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:22:SER)

Summations of interaction energy for fragment #1(A:22:SER)

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.
79.719	82.925	0.505	-1.249	-2.463	0.003

Interaction energy analysis for fragmet #1(A:22:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.866 / 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

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	24	LEU	0	0.061	0.027	3.838	1.773	2.851	-0.010	-0.465	-0.604	0.000
5	A	26	TRP	0	0.061	0.023	3.541	1.474	2.039	0.018	-0.159	-0.425	0.001
6	A	27	ARG	1	0.922	0.958	2.550	46.608	48.116	0.498	-0.622	-1.384	0.002
7	A	28	ALA	0	0.019	0.017	4.990	2.746	2.801	-0.001	-0.003	-0.050	0.000
4	A	25	HIS	0	0.074	0.041	6.646	0.441	0.441	0.000	0.000	0.000	0.000
8	A	29	ALA	0	0.050	0.024	8.017	2.097	2.097	0.000	0.000	0.000	0.000
9	A	30	GLY	0	0.010	0.018	7.212	1.891	1.891	0.000	0.000	0.000	0.000
10	A	31	ALA	0	-0.009	-0.014	8.218	1.965	1.965	0.000	0.000	0.000	0.000
11	A	32	ALA	0	0.018	0.010	10.249	1.670	1.670	0.000	0.000	0.000	0.000
12	A	33	THR	0	-0.009	-0.012	11.408	1.600	1.600	0.000	0.000	0.000	0.000
13	A	34	VAL	0	-0.013	-0.012	11.352	1.142	1.142	0.000	0.000	0.000	0.000
14	A	35	LEU	0	0.003	0.002	13.809	1.160	1.160	0.000	0.000	0.000	0.000
15	A	36	LEU	0	0.022	0.017	15.984	1.077	1.077	0.000	0.000	0.000	0.000
16	A	37	VAL	0	0.007	0.004	16.797	0.905	0.905	0.000	0.000	0.000	0.000
17	A	38	ILE	0	-0.005	-0.003	17.703	0.796	0.796	0.000	0.000	0.000	0.000
18	A	39	VAL	0	0.011	-0.001	20.090	0.747	0.747	0.000	0.000	0.000	0.000
19	A	40	LEU	0	-0.008	0.008	20.514	0.685	0.685	0.000	0.000	0.000	0.000
20	A	41	LEU	0	-0.011	0.015	21.572	0.631	0.631	0.000	0.000	0.000	0.000
21	A	42	ALA	0	0.009	0.003	24.219	0.510	0.510	0.000	0.000	0.000	0.000
22	A	43	GLY	0	0.033	0.008	25.810	0.456	0.456	0.000	0.000	0.000	0.000
23	A	44	SER	0	-0.018	-0.036	26.993	0.478	0.478	0.000	0.000	0.000	0.000
24	A	45	TYR	0	-0.029	-0.021	28.933	0.420	0.420	0.000	0.000	0.000	0.000
25	A	46	LEU	0	0.019	-0.007	28.585	0.353	0.353	0.000	0.000	0.000	0.000
26	A	47	ALA	0	0.011	0.018	31.618	0.278	0.278	0.000	0.000	0.000	0.000
27	A	48	VAL	0	-0.039	-0.018	33.494	0.296	0.296	0.000	0.000	0.000	0.000
28	A	49	LEU	0	-0.051	-0.026	34.529	0.243	0.243	0.000	0.000	0.000	0.000
29	A	50	ALA	0	-0.020	0.002	36.067	0.185	0.185	0.000	0.000	0.000	0.000
30	A	51	GLU	-1	-0.723	-0.841	36.988	-7.581	-7.581	0.000	0.000	0.000	0.000
31	A	52	ARG	1	0.850	0.915	39.335	7.802	7.802	0.000	0.000	0.000	0.000
32	A	53	GLY	0	0.039	0.026	41.547	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	54	ALA	0	-0.006	0.005	43.031	0.150	0.150	0.000	0.000	0.000	0.000
34	A	55	PRO	0	-0.012	-0.021	44.971	-0.049	-0.049	0.000	0.000	0.000	0.000
35	A	56	GLY	0	0.011	0.010	46.466	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	57	ALA	0	-0.003	0.017	41.022	-0.085	-0.085	0.000	0.000	0.000	0.000
37	A	58	GLN	0	0.048	0.010	40.204	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	59	LEU	0	-0.015	0.014	33.179	-0.090	-0.090	0.000	0.000	0.000	0.000
39	A	60	ILE	0	0.028	0.016	36.606	-0.156	-0.156	0.000	0.000	0.000	0.000
40	A	61	THR	0	0.006	-0.018	36.643	0.075	0.075	0.000	0.000	0.000	0.000
41	A	62	TYR	0	0.061	0.032	31.541	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	63	PRO	0	0.014	0.004	31.058	-0.209	-0.209	0.000	0.000	0.000	0.000
43	A	64	ARG	1	0.951	0.984	31.185	7.596	7.596	0.000	0.000	0.000	0.000
44	A	65	ALA	0	0.040	0.028	31.869	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	66	LEU	0	0.021	0.030	24.512	-0.210	-0.210	0.000	0.000	0.000	0.000
46	A	67	TRP	0	-0.048	-0.031	27.465	-0.493	-0.493	0.000	0.000	0.000	0.000
47	A	68	TRP	0	0.046	0.029	29.277	-0.186	-0.186	0.000	0.000	0.000	0.000
48	A	69	SER	0	0.000	-0.001	26.044	-0.131	-0.131	0.000	0.000	0.000	0.000
49	A	70	VAL	0	0.018	-0.005	22.942	-0.303	-0.303	0.000	0.000	0.000	0.000
50	A	71	SER	0	-0.010	0.002	25.293	-0.179	-0.179	0.000	0.000	0.000	0.000
51	A	72	THR	0	-0.032	-0.017	27.731	0.174	0.174	0.000	0.000	0.000	0.000
52	A	73	ALA	0	-0.019	-0.012	22.293	-0.095	-0.095	0.000	0.000	0.000	0.000
53	A	74	THR	0	-0.065	-0.055	22.446	-0.262	-0.262	0.000	0.000	0.000	0.000
54	A	75	THR	0	-0.083	-0.048	24.410	0.118	0.118	0.000	0.000	0.000	0.000
55	A	76	VAL	0	-0.002	0.012	27.208	0.282	0.282	0.000	0.000	0.000	0.000
56	A	77	GLY	0	-0.008	-0.006	29.707	0.288	0.288	0.000	0.000	0.000	0.000
57	A	78	TYR	0	-0.004	-0.014	30.578	0.120	0.120	0.000	0.000	0.000	0.000
58	A	79	GLY	0	0.006	0.015	34.676	0.212	0.212	0.000	0.000	0.000	0.000
59	A	80	ASP	-1	-0.850	-0.916	35.341	-8.228	-8.228	0.000	0.000	0.000	0.000
60	A	81	LEU	0	-0.056	-0.038	34.329	0.127	0.127	0.000	0.000	0.000	0.000
61	A	82	TYR	0	-0.018	-0.007	35.465	-0.188	-0.188	0.000	0.000	0.000	0.000
62	A	83	PRO	0	-0.037	0.006	34.474	0.152	0.152	0.000	0.000	0.000	0.000
63	A	84	VAL	0	-0.005	-0.025	37.349	0.060	0.060	0.000	0.000	0.000	0.000
64	A	85	THR	0	-0.043	-0.041	38.592	0.064	0.064	0.000	0.000	0.000	0.000
65	A	86	LEU	0	0.036	0.008	38.357	-0.163	-0.163	0.000	0.000	0.000	0.000
66	A	87	TRP	0	0.055	0.023	34.400	-0.280	-0.280	0.000	0.000	0.000	0.000
67	A	88	GLY	0	0.067	0.036	34.279	-0.285	-0.285	0.000	0.000	0.000	0.000
68	A	89	ARG	1	0.868	0.930	33.562	7.354	7.354	0.000	0.000	0.000	0.000
69	A	90	CYS	0	-0.040	-0.018	32.919	-0.187	-0.187	0.000	0.000	0.000	0.000
70	A	91	VAL	0	-0.003	0.000	29.121	-0.360	-0.360	0.000	0.000	0.000	0.000
71	A	92	ALA	0	0.008	-0.003	28.844	-0.353	-0.353	0.000	0.000	0.000	0.000
72	A	93	VAL	0	0.026	0.017	28.790	-0.312	-0.312	0.000	0.000	0.000	0.000
73	A	94	VAL	0	-0.008	-0.001	25.036	-0.390	-0.390	0.000	0.000	0.000	0.000
74	A	95	VAL	0	-0.005	-0.003	24.532	-0.552	-0.552	0.000	0.000	0.000	0.000
75	A	96	MET	0	-0.005	-0.002	24.110	-0.360	-0.360	0.000	0.000	0.000	0.000
76	A	97	VAL	0	0.007	0.011	23.118	-0.405	-0.405	0.000	0.000	0.000	0.000
77	A	98	ALA	0	0.024	0.033	20.391	-0.577	-0.577	0.000	0.000	0.000	0.000
78	A	99	GLY	0	0.034	0.027	19.378	-0.784	-0.784	0.000	0.000	0.000	0.000
79	A	100	ILE	0	0.019	0.010	19.794	-0.629	-0.629	0.000	0.000	0.000	0.000
80	A	101	THR	0	-0.069	-0.055	18.783	-0.634	-0.634	0.000	0.000	0.000	0.000
81	A	102	SER	0	-0.007	-0.011	15.621	-1.165	-1.165	0.000	0.000	0.000	0.000
82	A	103	PHE	0	0.007	-0.004	15.278	-1.057	-1.057	0.000	0.000	0.000	0.000
83	A	104	GLY	0	0.038	0.035	17.131	-0.283	-0.283	0.000	0.000	0.000	0.000
84	A	105	LEU	0	-0.020	-0.004	11.074	-0.580	-0.580	0.000	0.000	0.000	0.000
85	A	106	VAL	0	0.014	-0.007	11.940	-1.444	-1.444	0.000	0.000	0.000	0.000
86	A	107	THR	0	-0.014	-0.014	13.304	-0.499	-0.499	0.000	0.000	0.000	0.000
87	A	108	ALA	0	0.009	0.006	14.494	-0.147	-0.147	0.000	0.000	0.000	0.000
88	A	109	ALA	0	-0.043	-0.009	9.464	-0.939	-0.939	0.000	0.000	0.000	0.000
89	A	110	LEU	0	0.006	-0.001	11.335	-1.190	-1.190	0.000	0.000	0.000	0.000
90	A	111	ALA	0	0.022	0.019	13.332	0.035	0.035	0.000	0.000	0.000	0.000
91	A	112	THR	0	-0.035	-0.031	10.749	0.266	0.266	0.000	0.000	0.000	0.000
92	A	113	TRP	0	-0.043	-0.019	9.793	-0.391	-0.391	0.000	0.000	0.000	0.000
93	A	114	PHE	0	0.025	0.001	11.593	0.204	0.204	0.000	0.000	0.000	0.000
94	A	115	VAL	0	0.016	0.008	15.271	0.579	0.579	0.000	0.000	0.000	0.000
95	A	116	GLY	0	0.023	0.007	12.423	0.450	0.450	0.000	0.000	0.000	0.000
96	A	117	ARG	1	0.757	0.864	11.181	23.256	23.256	0.000	0.000	0.000	0.000
97	A	118	GLU	-1	-0.747	-0.852	14.873	-13.038	-13.038	0.000	0.000	0.000	0.000
98	A	119	GLN	0	-0.061	-0.026	16.096	1.221	1.221	0.000	0.000	0.000	0.000
99	A	120	GLU	-1	-0.760	-0.858	12.307	-22.984	-22.984	0.000	0.000	0.000	0.000
100	A	121	ARG	1	0.839	0.909	17.032	14.079	14.079	0.000	0.000	0.000	0.000
101	A	122	ARG	1	0.792	0.888	19.979	14.155	14.155	0.000	0.000	0.000	0.000
102	A	123	GLY	0	-0.002	0.014	20.600	0.505	0.505	0.000	0.000	0.000	0.000
103	A	124	HIS	0	-0.044	-0.024	16.782	-3.658	-3.658	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:SER)