FMO DATABASE

FMODB ID: G4QQ1

Calculation Name: 2OA4-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OA4

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LST8

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	101
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-714736.103202
FMO2-HF: Nuclear repulsion	674843.563293
FMO2-HF: Total energy	-39892.539909
FMO2-MP2: Total energy	-40009.488082

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.
69.199	72.835	1.917	-1.799	-3.753	-0.011

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 : 0.865 / q_NPA : 0.928

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	PHE	0	0.063	0.010	2.356	-3.287	0.349	1.917	-1.799	-3.753	-0.011
4	A	4	LEU	0	0.058	0.024	5.464	1.616	1.616	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.861	0.927	8.589	23.560	23.560	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.991	0.999	9.309	21.208	21.208	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.038	-0.021	10.456	2.202	2.202	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.821	-0.893	11.192	-25.956	-25.956	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.016	0.005	13.280	1.357	1.357	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.048	0.015	15.658	0.715	0.715	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.930	0.977	16.623	17.282	17.282	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.064	-0.036	17.633	0.252	0.252	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.013	0.006	15.811	-0.399	-0.399	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.019	0.007	19.047	0.669	0.669	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.017	-0.008	20.603	-0.375	-0.375	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.074	-0.043	22.121	0.299	0.299	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.748	-0.831	24.764	-10.264	-10.264	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.009	-0.005	26.256	0.286	0.286	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.022	0.014	26.385	-0.237	-0.237	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.005	0.007	23.149	-0.454	-0.454	0.000	0.000	0.000	0.000
21	A	21	MET	0	0.010	0.018	20.142	0.518	0.518	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.018	-0.004	19.625	-0.832	-0.832	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.873	0.898	11.168	23.559	23.559	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.004	0.008	17.148	-0.273	-0.273	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.817	-0.868	19.522	-11.726	-11.726	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.015	0.001	15.503	0.390	0.390	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.004	-0.007	19.603	-0.061	-0.061	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.042	0.026	18.906	-0.179	-0.179	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.021	0.013	19.038	0.181	0.181	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.047	-0.020	20.981	0.797	0.797	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.020	-0.026	24.103	0.275	0.275	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.959	0.979	25.785	10.132	10.132	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.997	0.988	29.675	8.454	8.454	0.000	0.000	0.000	0.000
34	A	34	TRP	0	0.070	0.058	22.227	-0.169	-0.169	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.018	0.002	29.144	0.222	0.222	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.057	0.022	29.409	-0.302	-0.302	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.039	0.019	28.782	-0.380	-0.380	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.800	0.873	24.030	11.556	11.556	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.959	0.983	24.827	9.077	9.077	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.031	0.010	23.964	-0.432	-0.432	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.011	-0.002	23.537	-0.381	-0.381	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.003	0.016	18.997	-0.663	-0.663	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.007	0.015	19.205	-0.658	-0.658	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.771	0.851	19.521	10.510	10.510	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.038	0.015	18.659	-0.447	-0.447	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.040	-0.033	14.652	-0.980	-0.980	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.005	0.017	14.153	-1.010	-1.010	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.028	-0.015	15.184	-0.279	-0.279	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.023	0.024	15.629	-0.265	-0.265	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.067	-0.024	11.336	-1.239	-1.239	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.008	-0.011	8.289	-1.801	-1.801	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.050	0.023	8.651	1.345	1.345	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.026	0.010	10.990	-0.144	-0.144	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.007	0.015	9.479	0.833	0.833	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.800	-0.911	7.209	-21.982	-21.982	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.046	-0.032	10.420	0.744	0.744	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.922	0.947	13.540	15.611	15.611	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.043	-0.025	9.942	1.320	1.320	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.014	0.011	11.896	0.171	0.171	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.053	-0.047	13.320	0.840	0.840	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.001	0.011	17.088	0.508	0.508	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.095	-0.042	18.669	0.437	0.437	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.039	0.039	21.832	0.218	0.218	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.867	-0.936	22.216	-10.749	-10.749	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.807	-0.902	23.135	-9.541	-9.541	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.933	-0.956	25.526	-10.119	-10.119	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.001	-0.009	17.775	-0.090	-0.090	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.026	-0.033	23.320	-0.412	-0.412	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.013	-0.023	25.136	0.284	0.284	0.000	0.000	0.000	0.000
70	A	70	TRP	0	-0.055	-0.038	21.771	0.110	0.110	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.025	-0.016	22.130	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.012	-0.007	25.200	0.187	0.187	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.008	-0.009	28.854	0.213	0.213	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.058	-0.030	24.715	0.062	0.062	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.059	-0.023	28.442	-0.103	-0.103	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.904	-0.938	29.724	-8.050	-8.050	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.013	-0.012	30.237	0.410	0.410	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.018	-0.014	31.909	-0.199	-0.199	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.891	0.939	32.977	7.806	7.806	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.787	-0.895	30.593	-8.628	-8.628	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.030	0.037	28.245	-0.194	-0.194	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.001	-0.017	23.542	-0.326	-0.326	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.836	0.900	25.995	8.317	8.317	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.064	0.062	25.255	0.068	0.068	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.024	0.009	24.686	-0.393	-0.393	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.026	0.006	20.986	-0.333	-0.333	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.026	0.020	20.065	-0.644	-0.644	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.954	0.978	20.954	10.382	10.382	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.918	0.955	19.594	12.073	12.073	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.041	0.020	13.110	-0.833	-0.833	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.858	0.919	16.675	12.321	12.321	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.029	0.006	19.222	0.085	0.085	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.014	0.001	14.528	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.005	0.010	14.076	-0.815	-0.815	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.853	-0.905	16.130	-13.716	-13.716	0.000	0.000	0.000	0.000
96	A	96	HIS	0	-0.014	-0.013	18.160	0.249	0.249	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.108	-0.054	12.846	-0.799	-0.799	0.000	0.000	0.000	0.000
98	A	98	HIS	0	0.021	-0.010	17.172	0.631	0.631	0.000	0.000	0.000	0.000
99	A	99	HIS	0	0.013	0.010	19.480	-0.228	-0.228	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.014	0.001	19.953	0.385	0.385	0.000	0.000	0.000	0.000
101	A	101	HIS	0	0.000	0.011	21.837	-0.158	-0.158	0.000	0.000	0.000	0.000

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