FMO DATABASE

FMODB ID: N6K9Q

Calculation Name: 2B5I-D-Xray547

Preferred Name: Interleukin-2 receptor alpha chain

Target Type: SINGLE PROTEIN

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

Ligand 3-letter code: NAG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2B5I

Chain ID: D

ChEMBL ID: CHEMBL1778

UniProt ID: P01589

Base Structure: X-ray

Registration Date: 2025-10-06

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	122
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1046824.649804
FMO2-HF: Nuclear repulsion	992451.939444
FMO2-HF: Total energy	-54372.710361
FMO2-MP2: Total energy	-54519.618956

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(D:1:GLU)

Summations of interaction energy for fragment #1(D:1:GLU)

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.
14.454	18.482	1.204	-1.938	-3.293	-0.007

Interaction energy analysis for fragmet #1(D:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.119 / q_NPA : -0.067

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	D	3	CYS	0	-0.039	0.020	3.872	1.872	3.684	-0.020	-0.869	-0.923	-0.001
23	D	23	GLY	0	0.008	-0.001	3.563	-1.469	-1.004	0.004	-0.066	-0.403	0.000
24	D	24	THR	0	-0.123	-0.060	4.533	-2.262	-2.284	-0.001	-0.004	0.027	0.000
81	D	122	VAL	0	0.067	0.035	2.400	-3.616	-2.778	0.810	-0.661	-0.987	-0.003
82	D	123	VAL	0	0.017	-0.015	2.474	1.058	1.861	0.412	-0.336	-0.878	-0.003
83	D	124	GLY	0	-0.052	-0.033	5.202	0.090	0.222	-0.001	-0.002	-0.129	0.000
4	D	4	ASP	-1	-0.796	-0.865	6.448	-5.999	-5.999	0.000	0.000	0.000	0.000
5	D	5	ASP	-1	-0.818	-0.912	9.644	-4.310	-4.310	0.000	0.000	0.000	0.000
6	D	6	ASP	-1	-0.909	-0.944	10.860	-3.416	-3.416	0.000	0.000	0.000	0.000
7	D	7	PRO	0	-0.047	-0.026	12.717	0.045	0.045	0.000	0.000	0.000	0.000
8	D	8	PRO	0	0.019	0.012	14.982	0.299	0.299	0.000	0.000	0.000	0.000
9	D	9	GLU	-1	-0.890	-0.924	18.413	-1.321	-1.321	0.000	0.000	0.000	0.000
10	D	10	ILE	0	-0.043	-0.027	21.668	-0.020	-0.020	0.000	0.000	0.000	0.000
11	D	11	PRO	0	0.012	-0.001	24.293	0.073	0.073	0.000	0.000	0.000	0.000
12	D	12	HIS	0	0.004	-0.001	27.927	0.013	0.013	0.000	0.000	0.000	0.000
13	D	13	ALA	0	0.013	0.008	24.783	0.048	0.048	0.000	0.000	0.000	0.000
14	D	14	THR	0	-0.011	0.008	22.964	-0.018	-0.018	0.000	0.000	0.000	0.000
15	D	15	PHE	0	0.032	0.005	15.947	-0.043	-0.043	0.000	0.000	0.000	0.000
16	D	16	LYS	1	0.938	0.969	17.989	1.137	1.137	0.000	0.000	0.000	0.000
17	D	17	ALA	0	0.017	0.021	13.878	-0.224	-0.224	0.000	0.000	0.000	0.000
18	D	18	MET	0	-0.026	-0.009	15.893	0.260	0.260	0.000	0.000	0.000	0.000
19	D	19	ALA	0	-0.011	-0.016	14.724	0.282	0.282	0.000	0.000	0.000	0.000
20	D	20	TYR	0	-0.034	-0.024	10.906	-0.606	-0.606	0.000	0.000	0.000	0.000
21	D	21	LYS	1	0.893	0.950	6.786	6.066	6.066	0.000	0.000	0.000	0.000
22	D	22	GLU	-1	-0.878	-0.943	5.465	4.324	4.324	0.000	0.000	0.000	0.000
25	D	25	MET	0	-0.005	-0.021	7.302	1.822	1.822	0.000	0.000	0.000	0.000
26	D	26	LEU	0	0.000	0.006	9.858	-0.772	-0.772	0.000	0.000	0.000	0.000
27	D	27	ASN	0	0.015	0.003	13.652	0.387	0.387	0.000	0.000	0.000	0.000
28	D	28	CYS	0	-0.094	-0.007	16.078	0.083	0.083	0.000	0.000	0.000	0.000
29	D	29	GLU	-1	-0.811	-0.896	19.212	-0.087	-0.087	0.000	0.000	0.000	0.000
30	D	30	CYS	0	-0.084	-0.040	21.662	0.069	0.069	0.000	0.000	0.000	0.000
31	D	31	LYS	1	0.912	0.984	25.386	-0.072	-0.072	0.000	0.000	0.000	0.000
32	D	32	ARG	1	0.997	0.976	28.490	0.241	0.241	0.000	0.000	0.000	0.000
33	D	33	GLY	0	0.040	0.020	31.115	0.003	0.003	0.000	0.000	0.000	0.000
34	D	34	PHE	0	-0.048	-0.016	29.325	0.032	0.032	0.000	0.000	0.000	0.000
35	D	35	ARG	1	0.898	0.951	27.131	-0.459	-0.459	0.000	0.000	0.000	0.000
36	D	36	ARG	1	0.964	0.977	21.155	-0.737	-0.737	0.000	0.000	0.000	0.000
37	D	37	ILE	0	0.012	0.014	25.063	-0.014	-0.014	0.000	0.000	0.000	0.000
38	D	38	LYS	1	0.933	0.958	25.530	-0.532	-0.532	0.000	0.000	0.000	0.000
39	D	39	SER	0	0.002	-0.017	24.160	-0.010	-0.010	0.000	0.000	0.000	0.000
40	D	40	GLY	0	0.028	0.044	22.517	0.124	0.124	0.000	0.000	0.000	0.000
41	D	41	SER	0	0.054	0.025	17.095	0.049	0.049	0.000	0.000	0.000	0.000
42	D	42	LEU	0	0.001	-0.006	16.179	-0.201	-0.201	0.000	0.000	0.000	0.000
43	D	43	TYR	0	0.041	0.009	10.624	-0.122	-0.122	0.000	0.000	0.000	0.000
44	D	44	MET	0	-0.023	0.000	13.888	0.307	0.307	0.000	0.000	0.000	0.000
45	D	45	LEU	0	0.032	0.024	6.199	-0.695	-0.695	0.000	0.000	0.000	0.000
46	D	46	CYS	0	-0.024	0.036	9.267	0.205	0.205	0.000	0.000	0.000	0.000
47	D	47	THR	0	0.016	-0.011	6.951	2.127	2.127	0.000	0.000	0.000	0.000
48	D	48	GLY	0	0.047	0.055	8.716	0.368	0.368	0.000	0.000	0.000	0.000
49	D	49	ASN	0	-0.034	-0.038	12.033	0.085	0.085	0.000	0.000	0.000	0.000
50	D	50	SER	0	0.001	-0.006	13.536	-0.398	-0.398	0.000	0.000	0.000	0.000
51	D	51	SER	0	0.043	0.039	10.750	-0.457	-0.457	0.000	0.000	0.000	0.000
52	D	52	HIS	0	-0.041	-0.004	12.986	-0.551	-0.551	0.000	0.000	0.000	0.000
53	D	53	SER	0	-0.045	-0.052	12.337	0.265	0.265	0.000	0.000	0.000	0.000
54	D	54	SER	0	0.011	-0.017	13.196	-0.332	-0.332	0.000	0.000	0.000	0.000
55	D	55	TRP	0	-0.031	-0.038	11.515	0.565	0.565	0.000	0.000	0.000	0.000
56	D	56	ASP	-1	-0.844	-0.921	11.415	4.896	4.896	0.000	0.000	0.000	0.000
57	D	57	ASN	0	-0.094	-0.039	13.764	-0.112	-0.112	0.000	0.000	0.000	0.000
58	D	58	GLN	0	0.027	-0.008	16.248	-0.197	-0.197	0.000	0.000	0.000	0.000
59	D	60	GLN	0	0.049	0.014	20.683	-0.008	-0.008	0.000	0.000	0.000	0.000
60	D	62	THR	0	-0.009	0.000	26.990	0.023	0.023	0.000	0.000	0.000	0.000
61	D	63	SER	0	-0.008	-0.018	30.545	-0.036	-0.036	0.000	0.000	0.000	0.000
62	D	64	SER	-1	-0.939	-0.959	31.971	0.238	0.238	0.000	0.000	0.000	0.000
63	D	103	HIS	0	0.002	0.007	10.725	-0.561	-0.561	0.000	0.000	0.000	0.000
64	D	105	ARG	1	0.920	0.954	13.817	-0.220	-0.220	0.000	0.000	0.000	0.000
65	D	106	GLU	-1	-0.739	-0.852	16.522	-0.307	-0.307	0.000	0.000	0.000	0.000
66	D	107	PRO	0	-0.014	0.004	16.355	0.088	0.088	0.000	0.000	0.000	0.000
67	D	108	PRO	0	0.034	0.016	19.048	-0.122	-0.122	0.000	0.000	0.000	0.000
68	D	109	PRO	0	0.000	0.006	22.183	0.035	0.035	0.000	0.000	0.000	0.000
69	D	110	TRP	0	0.000	-0.002	18.646	0.100	0.100	0.000	0.000	0.000	0.000
70	D	111	GLU	-1	-0.957	-0.990	25.103	0.232	0.232	0.000	0.000	0.000	0.000
71	D	112	ASN	0	-0.049	-0.023	27.628	-0.100	-0.100	0.000	0.000	0.000	0.000
72	D	113	GLU	-1	-0.701	-0.816	22.373	0.071	0.071	0.000	0.000	0.000	0.000
73	D	114	ALA	0	-0.053	-0.026	23.031	-0.031	-0.031	0.000	0.000	0.000	0.000
74	D	115	THR	0	-0.049	-0.042	24.145	0.019	0.019	0.000	0.000	0.000	0.000
75	D	116	GLU	-1	-0.890	-0.929	21.319	-0.753	-0.753	0.000	0.000	0.000	0.000
76	D	117	ARG	1	0.708	0.799	18.021	0.113	0.113	0.000	0.000	0.000	0.000
77	D	118	ILE	0	0.015	0.010	15.469	-0.204	-0.204	0.000	0.000	0.000	0.000
78	D	119	TYR	0	-0.008	-0.025	12.025	0.222	0.222	0.000	0.000	0.000	0.000
79	D	120	HIS	1	0.868	0.931	9.014	1.233	1.233	0.000	0.000	0.000	0.000
80	D	121	PHE	0	0.038	0.030	7.601	0.614	0.614	0.000	0.000	0.000	0.000
84	D	125	GLN	0	-0.058	-0.016	7.261	1.689	1.689	0.000	0.000	0.000	0.000
85	D	126	MET	0	-0.018	-0.011	8.947	-0.096	-0.096	0.000	0.000	0.000	0.000
86	D	127	VAL	0	-0.003	0.007	12.558	0.331	0.331	0.000	0.000	0.000	0.000
87	D	128	TYR	0	0.032	0.011	15.098	0.011	0.011	0.000	0.000	0.000	0.000
88	D	129	TYR	0	-0.008	-0.036	17.283	-0.008	-0.008	0.000	0.000	0.000	0.000
89	D	130	GLN	0	-0.028	-0.018	21.582	0.045	0.045	0.000	0.000	0.000	0.000
90	D	131	CYS	0	0.001	0.031	25.252	-0.007	-0.007	0.000	0.000	0.000	0.000
91	D	132	VAL	0	-0.006	0.009	28.299	0.033	0.033	0.000	0.000	0.000	0.000
92	D	133	GLN	0	0.026	-0.007	29.630	-0.016	-0.016	0.000	0.000	0.000	0.000
93	D	134	GLY	0	-0.001	-0.005	32.679	0.024	0.024	0.000	0.000	0.000	0.000
94	D	135	TYR	0	-0.048	-0.009	32.030	0.019	0.019	0.000	0.000	0.000	0.000
95	D	136	ARG	1	0.849	0.905	33.005	0.545	0.545	0.000	0.000	0.000	0.000
96	D	137	ALA	0	0.022	-0.008	29.309	-0.036	-0.036	0.000	0.000	0.000	0.000
97	D	138	LEU	0	-0.030	-0.007	30.571	0.048	0.048	0.000	0.000	0.000	0.000
98	D	139	HIS	0	0.056	0.025	26.476	-0.120	-0.120	0.000	0.000	0.000	0.000
99	D	140	ARG	1	0.932	0.956	27.025	1.300	1.300	0.000	0.000	0.000	0.000
100	D	141	GLY	0	-0.027	-0.018	25.054	-0.072	-0.072	0.000	0.000	0.000	0.000
101	D	142	PRO	0	0.026	0.029	20.248	0.109	0.109	0.000	0.000	0.000	0.000
102	D	143	ALA	0	0.033	0.021	22.185	-0.003	-0.003	0.000	0.000	0.000	0.000
103	D	144	GLU	-1	-0.899	-0.967	17.214	-1.943	-1.943	0.000	0.000	0.000	0.000
104	D	145	SER	0	-0.041	-0.027	15.229	-0.202	-0.202	0.000	0.000	0.000	0.000
105	D	146	VAL	0	-0.011	-0.030	11.001	-0.063	-0.063	0.000	0.000	0.000	0.000
106	D	148	LYS	1	0.912	0.948	8.419	3.919	3.919	0.000	0.000	0.000	0.000
107	D	149	MET	0	0.013	0.008	4.848	-0.011	-0.011	0.000	0.000	0.000	0.000
108	D	150	THR	0	-0.068	-0.043	7.511	1.712	1.712	0.000	0.000	0.000	0.000
109	D	151	HIS	0	0.022	0.011	9.742	-0.555	-0.555	0.000	0.000	0.000	0.000
110	D	152	GLY	0	0.014	-0.001	8.862	0.751	0.751	0.000	0.000	0.000	0.000
111	D	153	LYS	1	0.867	0.937	9.389	5.099	5.099	0.000	0.000	0.000	0.000
112	D	154	THR	0	-0.036	-0.027	5.321	-1.013	-1.013	0.000	0.000	0.000	0.000
113	D	155	ARG	1	0.993	1.004	8.600	5.385	5.385	0.000	0.000	0.000	0.000
114	D	156	TRP	0	0.007	-0.002	9.752	-0.972	-0.972	0.000	0.000	0.000	0.000
115	D	157	THR	0	-0.087	-0.046	13.056	0.270	0.270	0.000	0.000	0.000	0.000
116	D	158	GLN	0	0.059	0.043	15.720	-0.136	-0.136	0.000	0.000	0.000	0.000
117	D	159	PRO	0	0.010	0.030	18.431	0.045	0.045	0.000	0.000	0.000	0.000
118	D	160	GLN	0	-0.071	-0.040	20.683	0.047	0.047	0.000	0.000	0.000	0.000
119	D	161	LEU	0	-0.023	-0.017	24.252	0.129	0.129	0.000	0.000	0.000	0.000
120	D	162	ILE	0	0.015	0.009	26.077	-0.029	-0.029	0.000	0.000	0.000	0.000
121	D	164	THR	0	-0.048	-0.038	30.729	0.007	0.007	0.000	0.000	0.000	0.000
122	D	165	GLY	-1	-0.788	-0.859	34.481	-0.571	-0.571	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:1:GLU)