FMO DATABASE

FMODB ID: G4Q61

Calculation Name: 2OT2-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OT2

Chain ID: A

ChEMBL ID:

UniProt ID: P0AAM3

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	90
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-564497.579507
FMO2-HF: Nuclear repulsion	529232.198067
FMO2-HF: Total energy	-35265.38144
FMO2-MP2: Total energy	-35364.371061

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.
-182.952	-181.591	0.064	-0.425	-0.999	-0.003

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 : 0.866 / q_NPA : 0.922

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	3	ILE	0	0.031	0.026	3.280	-13.423	-12.062	0.064	-0.425	-0.999	-0.003
4	A	4	GLY	0	0.037	0.014	5.763	3.453	3.453	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.008	0.026	8.510	1.107	1.107	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.020	0.011	11.083	-0.207	-0.207	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.046	0.025	13.473	-0.996	-0.996	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.002	0.013	14.878	0.913	0.913	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.036	0.010	16.915	-0.993	-0.993	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.882	0.944	17.682	15.184	15.184	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.023	-0.023	18.690	0.663	0.663	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.017	-0.003	18.913	-0.847	-0.847	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.977	-0.968	18.678	-15.056	-15.056	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.039	0.005	20.042	0.760	0.760	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.084	-0.015	15.699	0.942	0.942	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.020	0.013	12.620	0.656	0.656	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.019	-0.003	15.532	1.363	1.363	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.924	0.964	14.582	16.443	16.443	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.025	0.009	12.814	1.376	1.376	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.863	-0.928	12.851	-21.187	-21.187	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.054	-0.028	9.336	0.417	0.417	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.041	-0.020	12.223	-0.499	-0.499	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.054	0.026	14.663	0.240	0.240	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.013	-0.005	10.358	0.312	0.312	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.083	-0.043	12.110	-0.594	-0.594	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.815	0.886	6.904	35.343	35.343	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.898	-0.942	10.163	-20.614	-20.614	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.028	-0.020	9.901	-2.899	-2.899	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.766	-0.849	11.819	-17.356	-17.356	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.031	-0.003	13.531	-0.248	-0.248	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.023	-0.042	15.419	1.304	1.304	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.074	-0.034	13.424	0.802	0.802	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.035	-0.014	17.696	0.449	0.449	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.025	0.036	20.337	0.788	0.788	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.008	-0.040	20.767	-0.251	-0.251	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.101	-0.043	22.361	0.095	0.095	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.815	-0.917	25.632	-10.990	-10.990	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.950	-0.960	27.960	-9.680	-9.680	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.077	-0.033	30.394	0.437	0.437	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.016	0.004	30.413	0.183	0.183	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.077	-0.045	29.684	0.021	0.021	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.047	0.021	26.075	-0.349	-0.349	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.871	0.922	22.094	13.222	13.222	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.045	-0.024	22.534	-0.481	-0.481	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.058	-0.024	22.174	0.592	0.592	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.060	0.041	22.497	-0.233	-0.233	0.000	0.000	0.000	0.000
47	A	47	TRP	0	0.022	0.006	17.572	-0.815	-0.815	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.005	-0.002	14.868	0.467	0.467	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.026	0.022	14.513	-0.884	-0.884	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.015	0.009	8.948	0.096	0.096	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.041	-0.048	9.289	-0.417	-0.417	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.058	-0.038	5.259	0.533	0.533	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.045	0.031	6.464	-0.078	-0.078	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.021	-0.001	8.042	2.358	2.358	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.013	0.001	11.452	-0.936	-0.936	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.023	-0.007	13.529	0.454	0.454	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.013	-0.022	15.169	1.376	1.376	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.023	0.006	18.142	-0.801	-0.801	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.019	-0.008	18.526	0.373	0.373	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.020	-0.034	22.150	0.208	0.208	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.878	-0.955	22.927	-12.324	-12.324	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.035	-0.015	23.366	-0.282	-0.282	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.793	-0.883	22.772	-12.853	-12.853	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.001	0.015	19.017	-0.585	-0.585	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.858	0.927	19.464	12.034	12.034	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.883	-0.935	21.543	-12.856	-12.856	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.010	-0.024	16.748	-0.302	-0.302	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.012	-0.024	15.055	-0.875	-0.875	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.989	-0.963	17.894	-13.574	-13.574	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.024	0.001	20.060	-0.110	-0.110	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.065	-0.031	12.420	-0.352	-0.352	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.008	-0.021	16.121	-0.439	-0.439	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.004	0.010	17.353	0.156	0.156	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.052	-0.033	16.526	0.330	0.330	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.014	0.002	13.868	-0.404	-0.404	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.949	-0.975	17.916	-13.830	-13.830	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.053	-0.015	20.452	0.720	0.720	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.959	-0.972	20.565	-13.664	-13.664	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.044	-0.037	20.974	-0.383	-0.383	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.907	-0.949	15.702	-19.847	-19.847	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.035	0.026	16.589	-1.130	-1.130	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.018	-0.011	16.788	-0.551	-0.551	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.045	-0.023	17.028	-0.203	-0.203	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.061	0.038	9.927	-0.876	-0.876	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.038	-0.011	12.799	-1.337	-1.337	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.060	-0.044	14.526	-0.292	-0.292	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.047	0.051	13.661	0.589	0.589	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-1.000	-1.009	11.450	-22.725	-22.725	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.968	-0.988	8.554	-28.984	-28.984	0.000	0.000	0.000	0.000
90	A	90	LYS	0	-0.049	0.004	5.735	-20.099	-20.099	0.000	0.000	0.000	0.000

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