FMO DATABASE

FMODB ID: 13JJZ

Calculation Name: 2OA5-B-Xray549

Preferred Name:

Target Type:

Ligand Name: 3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol

Ligand 3-letter code: PE5

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OA5

Chain ID: B

ChEMBL ID:

UniProt ID: P88989

Base Structure: X-ray

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	97
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-513872.847663
FMO2-HF: Nuclear repulsion	476250.92404
FMO2-HF: Total energy	-37621.923624
FMO2-MP2: Total energy	-37730.864463

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:6:PRO)

Summations of interaction energy for fragment #1(B:6:PRO)

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.
49.655	51.72	-0.013	-0.856	-1.194	-0.003

Interaction energy analysis for fragmet #1(B:6:PRO)

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 : 0.908

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	B	8	LYS	1	0.934	0.955	3.767	34.750	36.409	-0.016	-0.726	-0.916	-0.002
6	B	11	GLU	-1	-0.948	-0.987	3.801	-52.504	-52.098	0.003	-0.130	-0.278	-0.001
4	B	9	THR	0	0.071	0.034	5.816	5.211	5.211	0.000	0.000	0.000	0.000
5	B	10	TYR	0	-0.008	0.004	5.967	3.958	3.958	0.000	0.000	0.000	0.000
7	B	12	GLU	-1	-0.922	-0.945	8.146	-23.151	-23.151	0.000	0.000	0.000	0.000
8	B	13	MET	0	0.023	0.009	10.887	3.003	3.003	0.000	0.000	0.000	0.000
9	B	14	VAL	0	-0.017	-0.002	9.659	2.155	2.155	0.000	0.000	0.000	0.000
10	B	15	LYS	1	0.924	0.959	9.486	30.000	30.000	0.000	0.000	0.000	0.000
11	B	16	GLU	-1	-0.816	-0.883	14.356	-15.782	-15.782	0.000	0.000	0.000	0.000
12	B	17	VAL	0	-0.006	-0.014	15.777	1.537	1.537	0.000	0.000	0.000	0.000
13	B	18	GLU	-1	-0.922	-0.964	16.844	-14.559	-14.559	0.000	0.000	0.000	0.000
14	B	19	ARG	1	0.871	0.914	15.034	19.151	19.151	0.000	0.000	0.000	0.000
15	B	20	LEU	0	0.048	0.026	19.712	0.956	0.956	0.000	0.000	0.000	0.000
16	B	21	LYS	1	0.878	0.950	19.520	15.783	15.783	0.000	0.000	0.000	0.000
17	B	22	LEU	0	0.008	0.005	21.672	0.849	0.849	0.000	0.000	0.000	0.000
18	B	23	GLU	-1	-0.891	-0.931	24.554	-11.212	-11.212	0.000	0.000	0.000	0.000
19	B	24	ASN	0	0.042	0.006	25.184	0.823	0.823	0.000	0.000	0.000	0.000
20	B	25	LYS	1	0.871	0.936	26.825	11.559	11.559	0.000	0.000	0.000	0.000
21	B	26	THR	0	0.010	-0.002	28.550	0.548	0.548	0.000	0.000	0.000	0.000
22	B	27	LEU	0	-0.019	-0.008	28.931	0.486	0.486	0.000	0.000	0.000	0.000
23	B	28	LYS	1	0.939	0.963	29.487	10.833	10.833	0.000	0.000	0.000	0.000
24	B	29	GLN	0	-0.023	-0.002	33.210	0.143	0.143	0.000	0.000	0.000	0.000
25	B	30	LYS	1	0.986	1.000	32.739	9.810	9.810	0.000	0.000	0.000	0.000
26	B	31	VAL	0	0.008	0.009	35.785	0.240	0.240	0.000	0.000	0.000	0.000
27	B	32	LYS	1	0.923	0.971	34.972	9.061	9.061	0.000	0.000	0.000	0.000
28	B	33	SER	0	-0.036	-0.012	38.780	0.187	0.187	0.000	0.000	0.000	0.000
29	B	34	SER	0	-0.043	-0.028	40.311	0.208	0.208	0.000	0.000	0.000	0.000
30	B	35	GLY	0	0.033	0.014	42.422	-0.070	-0.070	0.000	0.000	0.000	0.000
31	B	36	ALA	0	-0.037	-0.020	40.722	0.102	0.102	0.000	0.000	0.000	0.000
32	B	37	VAL	0	-0.035	-0.018	40.311	-0.177	-0.177	0.000	0.000	0.000	0.000
33	B	38	SER	0	0.048	0.026	42.264	0.182	0.182	0.000	0.000	0.000	0.000
34	B	39	SER	0	-0.008	-0.018	44.788	-0.073	-0.073	0.000	0.000	0.000	0.000
35	B	40	ASP	-1	-0.961	-0.967	47.261	-6.590	-6.590	0.000	0.000	0.000	0.000
36	B	41	ASP	-1	-0.888	-0.928	41.331	-7.882	-7.882	0.000	0.000	0.000	0.000
37	B	42	SER	0	-0.067	-0.052	38.467	0.014	0.014	0.000	0.000	0.000	0.000
38	B	43	ILE	0	-0.027	-0.004	34.135	-0.249	-0.249	0.000	0.000	0.000	0.000
39	B	44	LEU	0	0.014	0.011	33.146	-0.051	-0.051	0.000	0.000	0.000	0.000
40	B	45	THR	0	-0.009	-0.021	32.237	-0.410	-0.410	0.000	0.000	0.000	0.000
41	B	46	ALA	0	-0.020	-0.024	27.641	-0.033	-0.033	0.000	0.000	0.000	0.000
42	B	47	ALA	0	0.087	0.040	29.606	-0.013	-0.013	0.000	0.000	0.000	0.000
43	B	48	LYS	1	0.978	1.004	31.623	8.269	8.269	0.000	0.000	0.000	0.000
44	B	49	ARG	1	1.003	0.998	26.950	11.145	11.145	0.000	0.000	0.000	0.000
45	B	50	GLU	-1	-0.905	-0.943	27.545	-11.302	-11.302	0.000	0.000	0.000	0.000
46	B	51	SER	0	-0.059	-0.031	30.882	0.189	0.189	0.000	0.000	0.000	0.000
47	B	52	ILE	0	0.046	0.017	34.347	0.155	0.155	0.000	0.000	0.000	0.000
48	B	53	ILE	0	0.045	0.030	29.569	0.149	0.149	0.000	0.000	0.000	0.000
49	B	54	VAL	0	0.019	0.020	30.295	0.087	0.087	0.000	0.000	0.000	0.000
50	B	55	SER	0	-0.038	-0.015	32.849	0.151	0.151	0.000	0.000	0.000	0.000
51	B	56	SER	0	0.019	-0.015	35.619	0.214	0.214	0.000	0.000	0.000	0.000
52	B	57	SER	0	-0.022	-0.028	32.367	0.038	0.038	0.000	0.000	0.000	0.000
53	B	58	ARG	1	0.909	0.959	32.167	9.364	9.364	0.000	0.000	0.000	0.000
54	B	59	ALA	0	0.026	0.029	36.584	0.131	0.131	0.000	0.000	0.000	0.000
55	B	60	LEU	0	0.041	0.012	36.132	0.119	0.119	0.000	0.000	0.000	0.000
56	B	61	GLY	0	0.017	0.009	36.614	0.041	0.041	0.000	0.000	0.000	0.000
57	B	62	ALA	0	-0.007	-0.002	37.277	0.076	0.076	0.000	0.000	0.000	0.000
58	B	63	VAL	0	-0.017	0.003	40.877	0.150	0.150	0.000	0.000	0.000	0.000
59	B	64	ALA	0	0.004	-0.008	37.919	0.112	0.112	0.000	0.000	0.000	0.000
60	B	65	MET	0	0.010	-0.006	37.717	0.125	0.125	0.000	0.000	0.000	0.000
61	B	66	ARG	1	0.835	0.906	40.844	7.053	7.053	0.000	0.000	0.000	0.000
62	B	67	LYS	1	0.783	0.860	42.642	7.395	7.395	0.000	0.000	0.000	0.000
63	B	68	ILE	0	-0.016	-0.011	37.670	0.082	0.082	0.000	0.000	0.000	0.000
64	B	69	GLU	-1	-0.824	-0.891	42.094	-6.846	-6.846	0.000	0.000	0.000	0.000
65	B	70	ALA	0	0.015	0.008	44.658	0.131	0.131	0.000	0.000	0.000	0.000
66	B	71	LYS	1	0.869	0.930	43.275	7.467	7.467	0.000	0.000	0.000	0.000
67	B	72	VAL	0	0.045	0.030	42.039	0.041	0.041	0.000	0.000	0.000	0.000
68	B	73	ARG	1	0.877	0.922	45.037	6.711	6.711	0.000	0.000	0.000	0.000
69	B	74	SER	0	-0.038	-0.011	48.529	0.114	0.114	0.000	0.000	0.000	0.000
70	B	75	ARG	1	0.885	0.937	44.579	7.229	7.229	0.000	0.000	0.000	0.000
71	B	76	ALA	0	0.071	0.018	47.171	0.070	0.070	0.000	0.000	0.000	0.000
72	B	77	ALA	0	-0.022	-0.008	48.622	0.076	0.076	0.000	0.000	0.000	0.000
73	B	78	LYS	1	0.853	0.926	50.628	6.364	6.364	0.000	0.000	0.000	0.000
74	B	79	ALA	0	-0.039	0.006	49.145	0.017	0.017	0.000	0.000	0.000	0.000
75	B	80	VAL	0	-0.001	-0.005	51.283	0.055	0.055	0.000	0.000	0.000	0.000
76	B	81	THR	0	-0.029	-0.013	51.087	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	82	GLU	-1	-0.868	-0.946	47.200	-6.674	-6.674	0.000	0.000	0.000	0.000
78	B	83	GLN	0	-0.016	0.001	46.069	-0.156	-0.156	0.000	0.000	0.000	0.000
79	B	84	GLU	-1	-0.811	-0.897	45.913	-6.303	-6.303	0.000	0.000	0.000	0.000
80	B	85	LEU	0	0.013	0.002	45.280	-0.138	-0.138	0.000	0.000	0.000	0.000
81	B	86	THR	0	-0.019	-0.022	41.054	-0.202	-0.202	0.000	0.000	0.000	0.000
82	B	87	SER	0	0.001	0.004	41.569	-0.255	-0.255	0.000	0.000	0.000	0.000
83	B	88	LEU	0	-0.021	-0.007	42.166	-0.145	-0.145	0.000	0.000	0.000	0.000
84	B	89	LEU	0	-0.022	-0.030	40.727	-0.100	-0.100	0.000	0.000	0.000	0.000
85	B	90	GLN	0	-0.028	-0.001	36.169	-0.043	-0.043	0.000	0.000	0.000	0.000
86	B	91	SER	0	-0.041	-0.021	37.176	-0.201	-0.201	0.000	0.000	0.000	0.000
87	B	92	LEU	0	-0.052	-0.010	39.336	0.055	0.055	0.000	0.000	0.000	0.000
88	B	93	THR	0	0.017	0.012	36.429	-0.316	-0.316	0.000	0.000	0.000	0.000
89	B	94	LEU	0	-0.045	-0.035	37.939	0.297	0.297	0.000	0.000	0.000	0.000
90	B	95	ARG	1	0.987	0.999	36.186	8.262	8.262	0.000	0.000	0.000	0.000
91	B	96	VAL	0	-0.052	-0.039	38.749	0.292	0.292	0.000	0.000	0.000	0.000
92	B	97	ASP	-1	-0.885	-0.917	38.767	-8.001	-8.001	0.000	0.000	0.000	0.000
93	B	98	VAL	0	-0.022	-0.014	37.846	0.159	0.159	0.000	0.000	0.000	0.000
94	B	99	SER	0	0.004	-0.007	40.467	-0.094	-0.094	0.000	0.000	0.000	0.000
95	B	100	MET	0	-0.020	-0.029	39.650	-0.021	-0.021	0.000	0.000	0.000	0.000
96	B	101	GLU	-1	-0.957	-0.959	42.680	-6.699	-6.699	0.000	0.000	0.000	0.000
97	B	102	GLU	-2	-1.622	-1.756	44.198	-14.023	-14.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:PRO)