FMO DATABASE

FMODB ID: Q525Y

Calculation Name: 1OA8-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1OA8

Chain ID: A

ChEMBL ID:

UniProt ID: P54253

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	128
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1017723.639472
FMO2-HF: Nuclear repulsion	968656.942981
FMO2-HF: Total energy	-49066.696491
FMO2-MP2: Total energy	-49208.477449

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:562:GLY)

Summations of interaction energy for fragment #1(A:562:GLY)

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.
-114.123	-113.133	-0.009	-0.355	-0.625	-0.001

Interaction energy analysis for fragmet #1(A:562:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / q_NPA : 0.907

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	A	564	PRO	0	0.021	0.032	3.837	-0.593	0.397	-0.009	-0.355	-0.625	-0.001
4	A	565	ALA	0	0.010	0.011	6.678	1.921	1.921	0.000	0.000	0.000	0.000
5	A	566	ALA	0	0.027	0.011	9.787	-0.346	-0.346	0.000	0.000	0.000	0.000
6	A	567	ALA	0	0.009	0.009	13.030	0.879	0.879	0.000	0.000	0.000	0.000
7	A	568	PRO	0	-0.011	-0.020	16.145	0.038	0.038	0.000	0.000	0.000	0.000
8	A	569	PRO	0	0.000	0.007	19.356	0.052	0.052	0.000	0.000	0.000	0.000
9	A	570	THR	0	-0.040	-0.018	20.673	0.375	0.375	0.000	0.000	0.000	0.000
10	A	571	LEU	0	0.036	0.022	22.481	-0.289	-0.289	0.000	0.000	0.000	0.000
11	A	572	PRO	0	-0.014	0.004	25.180	0.454	0.454	0.000	0.000	0.000	0.000
12	A	573	PRO	0	0.030	-0.003	28.165	0.026	0.026	0.000	0.000	0.000	0.000
13	A	574	TYR	0	-0.003	-0.003	26.922	0.177	0.177	0.000	0.000	0.000	0.000
14	A	575	PHE	0	0.043	0.014	25.054	0.146	0.146	0.000	0.000	0.000	0.000
15	A	576	MET	0	-0.031	0.007	30.580	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	577	LYS	1	0.858	0.951	33.627	8.818	8.818	0.000	0.000	0.000	0.000
17	A	578	GLY	0	-0.060	-0.037	35.901	0.174	0.174	0.000	0.000	0.000	0.000
18	A	579	SER	0	-0.063	-0.041	35.274	0.229	0.229	0.000	0.000	0.000	0.000
19	A	580	ILE	0	-0.064	-0.033	37.260	-0.052	-0.052	0.000	0.000	0.000	0.000
20	A	581	ILE	0	-0.002	0.000	33.475	-0.095	-0.095	0.000	0.000	0.000	0.000
21	A	582	GLN	0	0.000	-0.005	36.992	0.275	0.275	0.000	0.000	0.000	0.000
22	A	583	LEU	0	-0.021	-0.009	35.752	-0.280	-0.280	0.000	0.000	0.000	0.000
23	A	584	ALA	0	0.010	0.001	36.971	0.230	0.230	0.000	0.000	0.000	0.000
24	A	585	ASN	0	-0.022	-0.015	38.889	0.051	0.051	0.000	0.000	0.000	0.000
25	A	586	GLY	0	-0.027	-0.009	41.604	0.210	0.210	0.000	0.000	0.000	0.000
26	A	587	GLU	-1	-0.946	-0.966	41.407	-7.499	-7.499	0.000	0.000	0.000	0.000
27	A	588	LEU	0	-0.017	-0.011	41.056	-0.190	-0.190	0.000	0.000	0.000	0.000
28	A	589	LYS	1	0.848	0.906	38.305	8.429	8.429	0.000	0.000	0.000	0.000
29	A	590	LYS	1	0.940	0.986	38.435	7.590	7.590	0.000	0.000	0.000	0.000
30	A	591	VAL	0	0.038	0.024	31.843	-0.074	-0.074	0.000	0.000	0.000	0.000
31	A	592	GLU	-1	-0.794	-0.904	33.704	-8.911	-8.911	0.000	0.000	0.000	0.000
32	A	593	ASP	-1	-0.937	-0.963	35.229	-8.155	-8.155	0.000	0.000	0.000	0.000
33	A	594	LEU	0	-0.052	-0.004	32.620	0.141	0.141	0.000	0.000	0.000	0.000
34	A	595	LYS	1	0.842	0.897	34.060	8.691	8.691	0.000	0.000	0.000	0.000
35	A	596	THR	0	0.052	0.015	30.232	-0.118	-0.118	0.000	0.000	0.000	0.000
36	A	597	GLU	-1	-0.851	-0.935	32.413	-9.111	-9.111	0.000	0.000	0.000	0.000
37	A	598	ASP	-1	-0.786	-0.866	34.802	-8.495	-8.495	0.000	0.000	0.000	0.000
38	A	599	PHE	0	-0.037	-0.025	28.987	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	600	ILE	0	-0.006	0.004	32.018	-0.122	-0.122	0.000	0.000	0.000	0.000
40	A	601	GLN	0	0.040	0.019	33.573	0.191	0.191	0.000	0.000	0.000	0.000
41	A	602	SER	0	0.005	0.015	34.580	0.200	0.200	0.000	0.000	0.000	0.000
42	A	603	ALA	0	-0.017	-0.026	31.720	0.027	0.027	0.000	0.000	0.000	0.000
43	A	604	GLU	-1	-1.001	-0.989	33.629	-8.585	-8.585	0.000	0.000	0.000	0.000
44	A	605	ILE	0	-0.021	-0.012	36.277	0.198	0.198	0.000	0.000	0.000	0.000
45	A	606	SER	0	-0.028	0.009	34.607	0.095	0.095	0.000	0.000	0.000	0.000
46	A	607	ASN	0	0.004	-0.017	35.916	-0.122	-0.122	0.000	0.000	0.000	0.000
47	A	608	ASP	-1	-0.935	-0.953	33.558	-8.917	-8.917	0.000	0.000	0.000	0.000
48	A	609	LEU	0	-0.017	-0.017	29.582	-0.374	-0.374	0.000	0.000	0.000	0.000
49	A	610	LYS	1	0.839	0.915	25.863	12.144	12.144	0.000	0.000	0.000	0.000
50	A	611	ILE	0	0.018	0.007	27.949	-0.294	-0.294	0.000	0.000	0.000	0.000
51	A	612	ASP	-1	-0.868	-0.933	22.366	-14.011	-14.011	0.000	0.000	0.000	0.000
52	A	613	SER	0	-0.062	-0.037	22.570	0.154	0.154	0.000	0.000	0.000	0.000
53	A	614	SER	0	-0.002	-0.007	17.216	-0.885	-0.885	0.000	0.000	0.000	0.000
54	A	615	THR	0	-0.013	0.004	18.012	0.718	0.718	0.000	0.000	0.000	0.000
55	A	616	VAL	0	0.003	0.004	15.282	-1.470	-1.470	0.000	0.000	0.000	0.000
56	A	617	GLU	-1	-0.771	-0.858	12.452	-18.393	-18.393	0.000	0.000	0.000	0.000
57	A	618	ARG	1	0.786	0.867	8.860	29.736	29.736	0.000	0.000	0.000	0.000
58	A	619	ILE	0	0.017	0.008	12.513	-0.374	-0.374	0.000	0.000	0.000	0.000
59	A	620	GLU	-1	-0.883	-0.918	8.052	-36.030	-36.030	0.000	0.000	0.000	0.000
60	A	621	ASP	-1	-0.888	-0.936	11.859	-19.950	-19.950	0.000	0.000	0.000	0.000
61	A	622	SER	0	-0.068	-0.055	10.822	-2.552	-2.552	0.000	0.000	0.000	0.000
62	A	623	HIS	0	-0.020	-0.016	8.604	3.417	3.417	0.000	0.000	0.000	0.000
63	A	624	SER	0	-0.007	0.001	12.845	2.235	2.235	0.000	0.000	0.000	0.000
64	A	625	PRO	0	0.017	-0.009	15.381	0.057	0.057	0.000	0.000	0.000	0.000
65	A	626	GLY	0	-0.042	-0.019	18.311	0.683	0.683	0.000	0.000	0.000	0.000
66	A	627	VAL	0	-0.012	0.005	13.746	0.542	0.542	0.000	0.000	0.000	0.000
67	A	628	ALA	0	0.033	0.018	13.749	-0.505	-0.505	0.000	0.000	0.000	0.000
68	A	629	VAL	0	-0.010	-0.011	7.052	-0.462	-0.462	0.000	0.000	0.000	0.000
69	A	630	ILE	0	-0.016	-0.009	10.513	0.801	0.801	0.000	0.000	0.000	0.000
70	A	631	GLN	0	-0.035	-0.020	7.707	0.003	0.003	0.000	0.000	0.000	0.000
71	A	632	PHE	0	0.025	-0.007	10.576	2.247	2.247	0.000	0.000	0.000	0.000
72	A	633	ALA	0	-0.005	0.009	12.756	-1.477	-1.477	0.000	0.000	0.000	0.000
73	A	634	VAL	0	-0.023	-0.023	14.911	1.180	1.180	0.000	0.000	0.000	0.000
74	A	635	GLY	0	0.078	0.045	17.481	-0.065	-0.065	0.000	0.000	0.000	0.000
75	A	636	GLU	-1	-0.923	-0.963	20.634	-12.639	-12.639	0.000	0.000	0.000	0.000
76	A	637	HIS	0	-0.091	-0.049	19.539	-0.400	-0.400	0.000	0.000	0.000	0.000
77	A	638	ARG	1	0.766	0.849	16.272	17.116	17.116	0.000	0.000	0.000	0.000
78	A	639	ALA	0	0.013	0.017	14.799	-1.326	-1.326	0.000	0.000	0.000	0.000
79	A	640	GLN	0	-0.008	-0.005	10.053	-2.272	-2.272	0.000	0.000	0.000	0.000
80	A	641	VAL	0	0.006	0.007	9.837	-1.470	-1.470	0.000	0.000	0.000	0.000
81	A	642	SER	0	-0.027	-0.014	6.393	-1.402	-1.402	0.000	0.000	0.000	0.000
82	A	643	VAL	0	-0.027	-0.017	8.392	-1.348	-1.348	0.000	0.000	0.000	0.000
83	A	644	GLU	-1	-0.861	-0.900	9.987	-28.806	-28.806	0.000	0.000	0.000	0.000
84	A	645	VAL	0	-0.029	-0.024	12.191	1.566	1.566	0.000	0.000	0.000	0.000
85	A	646	LEU	0	0.037	0.029	15.787	-0.328	-0.328	0.000	0.000	0.000	0.000
86	A	647	VAL	0	0.000	-0.008	17.985	0.302	0.302	0.000	0.000	0.000	0.000
87	A	648	GLU	-1	-0.812	-0.925	19.799	-13.977	-13.977	0.000	0.000	0.000	0.000
88	A	649	TYR	0	-0.027	0.001	20.156	0.681	0.681	0.000	0.000	0.000	0.000
89	A	650	PRO	0	-0.008	-0.001	22.129	-0.305	-0.305	0.000	0.000	0.000	0.000
90	A	651	PHE	0	0.047	0.010	17.380	-0.041	-0.041	0.000	0.000	0.000	0.000
91	A	652	PHE	0	0.032	0.022	23.221	0.435	0.435	0.000	0.000	0.000	0.000
92	A	653	VAL	0	-0.006	0.001	22.887	-0.318	-0.318	0.000	0.000	0.000	0.000
93	A	654	PHE	0	0.026	0.001	25.498	0.626	0.626	0.000	0.000	0.000	0.000
94	A	655	GLY	0	-0.038	-0.023	27.680	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	656	GLN	0	-0.078	-0.035	24.758	0.504	0.504	0.000	0.000	0.000	0.000
96	A	657	GLY	0	0.021	0.008	28.899	0.331	0.331	0.000	0.000	0.000	0.000
97	A	658	TRP	0	-0.028	-0.029	26.570	-0.705	-0.705	0.000	0.000	0.000	0.000
98	A	659	SER	0	0.017	0.010	23.668	0.277	0.277	0.000	0.000	0.000	0.000
99	A	660	SER	0	-0.003	0.003	21.848	-0.429	-0.429	0.000	0.000	0.000	0.000
100	A	661	CYS	0	0.016	0.024	17.824	-0.205	-0.205	0.000	0.000	0.000	0.000
101	A	662	CYS	0	-0.058	-0.031	20.386	0.387	0.387	0.000	0.000	0.000	0.000
102	A	663	PRO	0	0.048	0.028	23.421	0.251	0.251	0.000	0.000	0.000	0.000
103	A	664	GLU	-1	-0.920	-0.953	26.714	-10.494	-10.494	0.000	0.000	0.000	0.000
104	A	665	ARG	1	0.949	0.966	22.150	14.100	14.100	0.000	0.000	0.000	0.000
105	A	666	THR	0	0.014	-0.013	25.321	0.068	0.068	0.000	0.000	0.000	0.000
106	A	667	SER	0	-0.027	-0.007	27.530	0.398	0.398	0.000	0.000	0.000	0.000
107	A	668	GLN	0	-0.045	-0.036	29.343	0.029	0.029	0.000	0.000	0.000	0.000
108	A	669	LEU	0	-0.044	-0.006	26.423	0.193	0.193	0.000	0.000	0.000	0.000
109	A	670	PHE	0	-0.010	-0.019	26.647	0.106	0.106	0.000	0.000	0.000	0.000
110	A	671	ASP	-1	-0.843	-0.918	32.104	-8.496	-8.496	0.000	0.000	0.000	0.000
111	A	672	LEU	0	0.011	0.010	29.005	0.235	0.235	0.000	0.000	0.000	0.000
112	A	673	PRO	0	-0.036	-0.026	30.704	-0.314	-0.314	0.000	0.000	0.000	0.000
113	A	674	CYS	0	-0.048	-0.011	26.646	-0.200	-0.200	0.000	0.000	0.000	0.000
114	A	675	SER	0	0.048	0.024	26.847	0.265	0.265	0.000	0.000	0.000	0.000
115	A	676	LYS	1	0.899	0.940	20.886	14.420	14.420	0.000	0.000	0.000	0.000
116	A	677	LEU	0	-0.022	-0.010	17.809	0.058	0.058	0.000	0.000	0.000	0.000
117	A	678	SER	0	-0.052	-0.032	20.023	-0.439	-0.439	0.000	0.000	0.000	0.000
118	A	679	VAL	0	-0.038	-0.027	15.687	-0.346	-0.346	0.000	0.000	0.000	0.000
119	A	680	GLY	0	-0.006	-0.001	18.287	0.786	0.786	0.000	0.000	0.000	0.000
120	A	681	ASP	-1	-0.788	-0.896	20.193	-13.424	-13.424	0.000	0.000	0.000	0.000
121	A	682	VAL	0	0.012	0.003	20.177	-0.783	-0.783	0.000	0.000	0.000	0.000
122	A	683	CYS	0	-0.037	-0.003	19.529	0.780	0.780	0.000	0.000	0.000	0.000
123	A	684	ILE	0	0.033	0.011	22.197	-0.178	-0.178	0.000	0.000	0.000	0.000
124	A	685	SER	0	-0.070	-0.037	22.113	-0.614	-0.614	0.000	0.000	0.000	0.000
125	A	686	LEU	0	-0.003	0.006	24.446	0.353	0.353	0.000	0.000	0.000	0.000
126	A	687	THR	0	-0.016	-0.009	22.967	-0.284	-0.284	0.000	0.000	0.000	0.000
127	A	688	LEU	0	0.019	0.002	26.076	0.416	0.416	0.000	0.000	0.000	0.000
128	A	689	LYS	0	-0.007	0.023	27.319	-1.914	-1.914	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:562:GLY)