FMO DATABASE

FMODB ID: 1Y2YZ

Calculation Name: 2N8Q-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2N8Q

Chain ID: A

ChEMBL ID:

UniProt ID: A8JH36

Base Structure: SolutionNMR

Registration Date: 2025-10-04

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	123
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-765742.439204
FMO2-HF: Nuclear repulsion	719262.874996
FMO2-HF: Total energy	-46479.564208
FMO2-MP2: Total energy	-46615.581674

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.
3.189	4.566	-0.02	-0.616	-0.741	0.001

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 : 0.889 / 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

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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	GLY	0	0.065	0.032	3.861	-0.076	1.301	-0.020	-0.616	-0.741	0.001
4	A	4	SER	0	-0.020	-0.017	6.768	0.857	0.857	0.000	0.000	0.000	0.000
5	A	5	HIS	0	0.014	0.005	10.261	0.715	0.715	0.000	0.000	0.000	0.000
6	A	6	HIS	0	-0.020	0.008	13.605	0.254	0.254	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.047	0.013	16.752	0.505	0.505	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.014	-0.016	20.482	0.394	0.394	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.008	0.001	23.795	0.273	0.273	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.022	0.012	27.469	0.143	0.143	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.024	0.026	30.168	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.049	-0.029	33.739	0.142	0.142	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.017	0.006	37.498	0.048	0.048	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.015	0.000	41.015	0.043	0.043	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.009	0.016	44.013	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.000	-0.003	47.703	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.000	0.003	49.914	0.038	0.038	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.012	0.004	53.378	-0.056	-0.056	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.034	0.008	55.964	0.097	0.097	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.022	-0.017	57.979	-0.087	-0.087	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.939	0.971	60.560	4.835	4.835	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.032	0.019	63.109	-0.064	-0.064	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.002	-0.005	61.454	0.036	0.036	0.000	0.000	0.000	0.000
24	A	24	MET	0	0.007	0.007	64.269	0.073	0.073	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.004	0.002	66.088	-0.063	-0.063	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.859	-0.953	67.918	-4.398	-4.398	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.036	-0.005	65.743	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.043	-0.030	69.726	0.027	0.027	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.004	0.010	72.665	0.031	0.031	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.046	0.030	76.444	0.038	0.038	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.063	-0.027	78.005	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.031	0.007	79.116	0.018	0.018	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.068	0.018	82.448	0.051	0.051	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.012	0.016	84.132	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.057	0.024	79.297	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.047	-0.018	79.668	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.865	0.926	80.481	3.845	3.845	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.007	0.004	77.931	-0.039	-0.039	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.908	0.954	75.527	4.181	4.181	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.000	0.001	76.842	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.811	-0.883	77.880	-3.980	-3.980	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.013	-0.006	73.085	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.005	0.016	74.058	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.010	0.010	75.851	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.081	-0.041	71.022	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.030	0.012	68.415	0.019	0.019	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.118	-0.076	68.135	-0.072	-0.072	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.057	0.021	67.649	0.109	0.109	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.025	-0.017	69.442	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.959	0.999	68.547	4.650	4.650	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.034	-0.020	71.693	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.039	-0.012	72.837	0.009	0.009	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.023	-0.046	75.795	-0.046	-0.046	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.848	-0.908	77.087	-4.114	-4.114	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.074	-0.046	79.772	0.082	0.082	0.000	0.000	0.000	0.000
56	A	56	HIS	0	0.015	0.005	80.375	0.039	0.039	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.855	0.951	82.868	3.845	3.845	0.000	0.000	0.000	0.000
58	A	58	HIS	0	0.046	0.003	86.621	0.016	0.016	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.010	0.026	85.535	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.010	0.006	86.569	0.035	0.035	0.000	0.000	0.000	0.000
61	A	61	HIS	0	-0.003	-0.016	88.675	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.021	-0.016	89.023	0.026	0.026	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.037	0.014	83.747	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.877	0.945	85.431	3.673	3.673	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.895	-0.953	78.913	-4.076	-4.076	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.019	0.018	81.022	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.019	0.001	82.020	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.052	-0.053	82.670	0.060	0.060	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.007	0.024	84.062	0.035	0.035	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.048	-0.029	79.764	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.865	-0.926	78.645	-3.968	-3.968	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.010	-0.008	75.668	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.010	-0.018	72.298	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.949	-0.950	71.410	-4.458	-4.458	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.055	-0.021	71.781	-0.061	-0.061	0.000	0.000	0.000	0.000
76	A	76	HIS	0	0.049	0.008	74.341	0.054	0.054	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.001	-0.002	75.741	0.026	0.026	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.966	0.983	66.711	4.632	4.632	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.027	-0.007	71.212	0.037	0.037	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.917	-0.976	65.296	-4.969	-4.969	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.029	-0.009	67.597	0.049	0.049	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.001	-0.003	63.079	-0.082	-0.082	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.003	-0.004	64.391	0.107	0.107	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.844	-0.921	60.632	-5.219	-5.219	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.050	-0.016	59.344	-0.083	-0.083	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.027	0.014	53.118	-0.114	-0.114	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.937	0.975	56.534	5.635	5.635	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.016	0.012	57.642	-0.115	-0.115	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.010	0.015	58.771	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.024	-0.009	61.955	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.046	0.030	63.465	0.087	0.087	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.062	0.018	65.413	0.058	0.058	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.990	1.006	67.950	4.743	4.743	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.875	0.941	67.243	4.709	4.709	0.000	0.000	0.000	0.000
95	A	95	HIS	0	0.039	0.006	68.278	0.090	0.090	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.015	-0.005	71.981	0.021	0.021	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.043	-0.032	71.404	0.044	0.044	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.021	0.004	73.655	0.049	0.049	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.063	-0.032	76.171	0.082	0.082	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.061	0.019	76.984	0.053	0.053	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.068	-0.018	72.562	0.016	0.016	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.004	0.009	76.999	0.035	0.035	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.015	-0.022	79.376	0.061	0.061	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.922	-0.957	81.467	-3.825	-3.825	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.790	-0.922	76.955	-4.189	-4.189	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.002	0.008	80.366	0.013	0.013	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.912	0.956	83.245	3.755	3.755	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.067	-0.032	80.663	0.023	0.023	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.043	0.033	82.512	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.035	-0.002	77.155	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.004	-0.004	73.989	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.002	0.015	74.088	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.012	-0.003	67.639	-0.058	-0.058	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.016	-0.007	69.122	0.031	0.031	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.032	-0.005	63.725	-0.077	-0.077	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.008	0.001	65.196	0.026	0.026	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.029	-0.008	60.444	-0.083	-0.083	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.908	0.939	62.635	5.021	5.021	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.064	0.035	59.454	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.030	-0.012	57.770	0.119	0.119	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.052	-0.045	61.112	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.944	-0.968	62.145	-5.013	-5.013	0.000	0.000	0.000	0.000
123	A	123	GLN	-1	-0.960	-0.955	55.203	-5.660	-5.660	0.000	0.000	0.000	0.000

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