FMO DATABASE

FMODB ID: LN619

Calculation Name: 2ERJ-D-Xray372

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

PDB ID: 2ERJ

Chain ID: D

ChEMBL ID: CHEMBL1778

UniProt ID: P01589

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1195067.617695
FMO2-HF: Nuclear repulsion	1141467.589438
FMO2-HF: Total energy	-53600.028257
FMO2-MP2: Total energy	-53755.046562

3D Structure

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:3:THR)

Summations of interaction energy for fragment #1(D:3:THR)

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.
-9.201	-4.771	0.453	-2.072	-2.813	-0.003

Interaction energy analysis for fragmet #1(D:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.013

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	D	5	SER	0	0.018	0.004	3.482	-5.819	-3.487	0.016	-1.111	-1.238	0.005
4	D	6	SER	0	0.077	0.037	2.776	-3.010	-1.347	0.437	-0.802	-1.299	-0.008
5	D	7	THR	0	0.027	0.020	4.204	0.017	0.452	0.000	-0.159	-0.276	0.000
6	D	8	LYS	1	0.935	0.973	5.802	-0.772	-0.772	0.000	0.000	0.000	0.000
7	D	9	LYS	1	0.911	0.961	7.419	0.984	0.984	0.000	0.000	0.000	0.000
8	D	10	THR	0	-0.001	-0.006	7.875	0.128	0.128	0.000	0.000	0.000	0.000
9	D	11	GLN	0	-0.039	-0.033	9.855	0.211	0.211	0.000	0.000	0.000	0.000
10	D	12	LEU	0	0.028	0.017	11.813	0.036	0.036	0.000	0.000	0.000	0.000
11	D	13	GLN	0	0.026	0.010	12.396	-0.004	-0.004	0.000	0.000	0.000	0.000
12	D	14	LEU	0	0.013	0.006	13.174	0.033	0.033	0.000	0.000	0.000	0.000
13	D	15	GLU	-1	-0.935	-0.963	15.935	0.082	0.082	0.000	0.000	0.000	0.000
14	D	16	HIS	0	-0.036	-0.033	17.705	0.021	0.021	0.000	0.000	0.000	0.000
15	D	17	LEU	0	0.024	0.026	18.972	0.011	0.011	0.000	0.000	0.000	0.000
16	D	18	LEU	0	-0.038	-0.026	20.125	0.015	0.015	0.000	0.000	0.000	0.000
17	D	19	LEU	0	-0.016	-0.009	21.806	0.016	0.016	0.000	0.000	0.000	0.000
18	D	20	ASP	-1	-0.858	-0.925	23.758	-0.105	-0.105	0.000	0.000	0.000	0.000
19	D	21	LEU	0	-0.039	-0.026	23.451	0.009	0.009	0.000	0.000	0.000	0.000
20	D	22	GLN	0	0.017	-0.012	25.146	0.008	0.008	0.000	0.000	0.000	0.000
21	D	23	MET	0	-0.015	0.009	27.940	0.008	0.008	0.000	0.000	0.000	0.000
22	D	24	ILE	0	0.019	0.010	28.897	0.006	0.006	0.000	0.000	0.000	0.000
23	D	25	LEU	0	-0.010	0.003	30.128	0.005	0.005	0.000	0.000	0.000	0.000
24	D	26	ASN	0	-0.018	-0.020	30.679	0.002	0.002	0.000	0.000	0.000	0.000
25	D	27	GLY	0	0.011	0.020	33.684	0.005	0.005	0.000	0.000	0.000	0.000
26	D	28	ILE	0	-0.096	-0.059	35.271	0.003	0.003	0.000	0.000	0.000	0.000
27	D	29	ASN	0	-0.009	-0.013	35.416	0.002	0.002	0.000	0.000	0.000	0.000
28	D	30	ASN	0	0.013	-0.002	37.657	0.008	0.008	0.000	0.000	0.000	0.000
29	D	31	TYR	0	0.034	0.007	40.245	-0.002	-0.002	0.000	0.000	0.000	0.000
30	D	32	LYS	1	0.906	0.965	43.037	0.003	0.003	0.000	0.000	0.000	0.000
31	D	33	ASN	0	0.062	0.044	39.839	0.000	0.000	0.000	0.000	0.000	0.000
32	D	34	PRO	0	-0.007	-0.009	43.340	-0.001	-0.001	0.000	0.000	0.000	0.000
33	D	35	LYS	1	0.956	0.975	44.096	0.036	0.036	0.000	0.000	0.000	0.000
34	D	36	LEU	0	0.047	0.042	39.658	-0.003	-0.003	0.000	0.000	0.000	0.000
35	D	37	THR	0	0.032	0.000	42.549	-0.003	-0.003	0.000	0.000	0.000	0.000
36	D	38	ARG	1	0.950	0.967	45.140	0.037	0.037	0.000	0.000	0.000	0.000
37	D	39	MET	0	-0.014	0.014	39.905	-0.003	-0.003	0.000	0.000	0.000	0.000
38	D	40	LEU	0	-0.011	0.002	39.277	-0.004	-0.004	0.000	0.000	0.000	0.000
39	D	41	THR	0	-0.092	-0.051	41.353	-0.001	-0.001	0.000	0.000	0.000	0.000
40	D	42	PHE	0	-0.025	-0.007	39.583	-0.001	-0.001	0.000	0.000	0.000	0.000
41	D	43	LYS	1	0.935	0.972	38.867	0.068	0.068	0.000	0.000	0.000	0.000
42	D	44	PHE	0	0.032	0.021	32.821	-0.001	-0.001	0.000	0.000	0.000	0.000
43	D	45	TYR	0	0.018	0.004	33.046	0.006	0.006	0.000	0.000	0.000	0.000
44	D	46	MET	0	-0.013	-0.002	29.873	-0.009	-0.009	0.000	0.000	0.000	0.000
45	D	47	PRO	0	0.040	0.010	25.395	-0.001	-0.001	0.000	0.000	0.000	0.000
46	D	48	LYS	1	0.879	0.952	27.803	0.149	0.149	0.000	0.000	0.000	0.000
47	D	49	LYS	1	0.929	0.952	24.018	0.195	0.195	0.000	0.000	0.000	0.000
48	D	50	ALA	0	0.002	-0.010	22.228	-0.010	-0.010	0.000	0.000	0.000	0.000
49	D	51	THR	0	-0.018	-0.024	19.083	0.022	0.022	0.000	0.000	0.000	0.000
50	D	52	GLU	-1	-0.848	-0.926	15.228	-0.468	-0.468	0.000	0.000	0.000	0.000
51	D	53	LEU	0	0.048	0.013	11.510	0.049	0.049	0.000	0.000	0.000	0.000
52	D	54	LYS	1	0.953	0.992	15.808	0.457	0.457	0.000	0.000	0.000	0.000
53	D	55	HIS	0	0.027	0.011	18.098	0.028	0.028	0.000	0.000	0.000	0.000
54	D	56	LEU	0	0.040	0.022	17.462	0.039	0.039	0.000	0.000	0.000	0.000
55	D	57	GLN	0	0.015	0.022	21.094	0.009	0.009	0.000	0.000	0.000	0.000
56	D	58	CYS	0	-0.057	-0.011	23.403	0.015	0.015	0.000	0.000	0.000	0.000
57	D	59	LEU	0	-0.047	-0.015	22.746	0.019	0.019	0.000	0.000	0.000	0.000
58	D	60	GLU	-1	-0.921	-0.995	23.692	-0.253	-0.253	0.000	0.000	0.000	0.000
59	D	61	GLU	-1	-0.892	-0.923	25.639	-0.183	-0.183	0.000	0.000	0.000	0.000
60	D	62	GLU	-1	-0.860	-0.931	28.636	-0.112	-0.112	0.000	0.000	0.000	0.000
61	D	63	LEU	0	-0.021	-0.022	25.349	0.013	0.013	0.000	0.000	0.000	0.000
62	D	64	LYS	1	0.967	0.986	29.897	0.118	0.118	0.000	0.000	0.000	0.000
63	D	65	PRO	0	0.034	0.025	32.966	0.008	0.008	0.000	0.000	0.000	0.000
64	D	66	LEU	0	-0.012	0.002	29.347	0.010	0.010	0.000	0.000	0.000	0.000
65	D	67	GLU	-1	-0.920	-0.971	33.125	-0.097	-0.097	0.000	0.000	0.000	0.000
66	D	68	GLU	-1	-0.975	-0.989	34.456	-0.079	-0.079	0.000	0.000	0.000	0.000
67	D	69	VAL	0	-0.009	-0.009	35.349	0.008	0.008	0.000	0.000	0.000	0.000
68	D	70	LEU	0	-0.020	-0.011	32.088	0.008	0.008	0.000	0.000	0.000	0.000
69	D	71	ASN	0	-0.020	-0.018	36.767	0.007	0.007	0.000	0.000	0.000	0.000
70	D	72	LEU	0	-0.039	-0.007	39.674	0.006	0.006	0.000	0.000	0.000	0.000
71	D	73	ALA	0	-0.006	0.000	38.504	0.005	0.005	0.000	0.000	0.000	0.000
72	D	74	GLN	0	-0.020	0.017	39.991	0.002	0.002	0.000	0.000	0.000	0.000
73	D	75	SER	0	-0.041	-0.038	41.181	0.003	0.003	0.000	0.000	0.000	0.000
74	D	76	LYS	1	0.910	0.933	42.369	0.018	0.018	0.000	0.000	0.000	0.000
75	D	77	ASN	0	-0.032	-0.012	42.038	0.004	0.004	0.000	0.000	0.000	0.000
76	D	78	PHE	0	0.091	0.031	33.725	0.003	0.003	0.000	0.000	0.000	0.000
77	D	79	HIS	0	-0.076	-0.025	37.258	-0.004	-0.004	0.000	0.000	0.000	0.000
78	D	80	LEU	0	0.043	0.037	32.818	0.000	0.000	0.000	0.000	0.000	0.000
79	D	81	ARG	1	0.897	0.949	34.917	0.056	0.056	0.000	0.000	0.000	0.000
80	D	82	PRO	0	0.094	0.048	33.385	-0.003	-0.003	0.000	0.000	0.000	0.000
81	D	83	ARG	1	0.967	0.990	32.012	0.071	0.071	0.000	0.000	0.000	0.000
82	D	84	ASP	-1	-0.876	-0.929	30.455	-0.083	-0.083	0.000	0.000	0.000	0.000
83	D	85	LEU	0	0.014	0.017	27.583	-0.006	-0.006	0.000	0.000	0.000	0.000
84	D	86	ILE	0	0.027	0.001	27.507	-0.011	-0.011	0.000	0.000	0.000	0.000
85	D	87	SER	0	-0.064	-0.047	27.356	-0.016	-0.016	0.000	0.000	0.000	0.000
86	D	88	ASN	0	0.033	0.012	24.363	-0.023	-0.023	0.000	0.000	0.000	0.000
87	D	89	ILE	0	0.012	0.002	23.004	-0.022	-0.022	0.000	0.000	0.000	0.000
88	D	90	ASN	0	-0.006	-0.006	22.611	-0.033	-0.033	0.000	0.000	0.000	0.000
89	D	91	VAL	0	-0.008	-0.010	21.219	-0.028	-0.028	0.000	0.000	0.000	0.000
90	D	92	ILE	0	0.001	0.019	17.603	-0.043	-0.043	0.000	0.000	0.000	0.000
91	D	93	VAL	0	0.002	-0.010	17.789	-0.060	-0.060	0.000	0.000	0.000	0.000
92	D	94	LEU	0	-0.037	-0.023	18.479	-0.048	-0.048	0.000	0.000	0.000	0.000
93	D	95	GLU	-1	-0.945	-0.963	13.438	-0.677	-0.677	0.000	0.000	0.000	0.000
94	D	96	LEU	0	-0.090	-0.041	13.043	-0.111	-0.111	0.000	0.000	0.000	0.000
95	D	97	LYS	1	0.875	0.958	14.221	0.319	0.319	0.000	0.000	0.000	0.000
96	D	98	GLY	0	-0.004	0.013	14.729	-0.034	-0.034	0.000	0.000	0.000	0.000
97	D	99	SER	0	-0.017	-0.030	14.620	0.054	0.054	0.000	0.000	0.000	0.000
98	D	100	GLU	-1	-0.937	-0.960	16.120	-0.602	-0.602	0.000	0.000	0.000	0.000
99	D	101	THR	0	-0.069	-0.040	18.435	0.043	0.043	0.000	0.000	0.000	0.000
100	D	102	THR	0	0.034	0.016	21.034	0.020	0.020	0.000	0.000	0.000	0.000
101	D	103	PHE	0	-0.070	-0.037	21.375	0.021	0.021	0.000	0.000	0.000	0.000
102	D	104	MET	0	0.065	0.033	23.312	0.011	0.011	0.000	0.000	0.000	0.000
103	D	106	GLU	-1	-0.918	-0.952	27.086	-0.169	-0.169	0.000	0.000	0.000	0.000
104	D	107	TYR	0	-0.001	-0.040	28.579	-0.003	-0.003	0.000	0.000	0.000	0.000
105	D	108	ALA	0	-0.100	-0.054	31.266	0.004	0.004	0.000	0.000	0.000	0.000
106	D	109	ASP	-1	-0.942	-0.972	33.014	-0.089	-0.089	0.000	0.000	0.000	0.000
107	D	110	GLU	-1	-0.977	-0.972	36.457	-0.068	-0.068	0.000	0.000	0.000	0.000
108	D	111	THR	0	-0.067	-0.030	35.623	-0.004	-0.004	0.000	0.000	0.000	0.000
109	D	112	ALA	0	0.044	0.014	34.044	0.004	0.004	0.000	0.000	0.000	0.000
110	D	113	THR	0	0.007	0.004	36.149	-0.001	-0.001	0.000	0.000	0.000	0.000
111	D	114	ILE	0	0.064	0.015	33.928	-0.003	-0.003	0.000	0.000	0.000	0.000
112	D	115	VAL	0	0.001	0.004	33.208	-0.004	-0.004	0.000	0.000	0.000	0.000
113	D	116	GLU	-1	-0.865	-0.924	32.454	-0.067	-0.067	0.000	0.000	0.000	0.000
114	D	117	PHE	0	0.030	0.009	29.054	-0.005	-0.005	0.000	0.000	0.000	0.000
115	D	118	LEU	0	-0.006	-0.019	28.687	-0.010	-0.010	0.000	0.000	0.000	0.000
116	D	119	ASN	0	0.031	0.006	27.749	-0.002	-0.002	0.000	0.000	0.000	0.000
117	D	120	ARG	1	0.894	0.991	23.743	0.146	0.146	0.000	0.000	0.000	0.000
118	D	121	TRP	0	0.044	0.006	21.744	-0.015	-0.015	0.000	0.000	0.000	0.000
119	D	122	ILE	0	0.020	0.025	22.756	-0.015	-0.015	0.000	0.000	0.000	0.000
120	D	123	THR	0	-0.023	-0.030	22.485	0.000	0.000	0.000	0.000	0.000	0.000
121	D	124	PHE	0	-0.054	-0.013	17.884	0.002	0.002	0.000	0.000	0.000	0.000
122	D	125	ALA	0	0.080	0.066	18.184	-0.019	-0.019	0.000	0.000	0.000	0.000
123	D	126	GLN	0	-0.011	-0.012	17.521	-0.011	-0.011	0.000	0.000	0.000	0.000
124	D	127	SER	0	-0.066	-0.051	18.594	0.011	0.011	0.000	0.000	0.000	0.000
125	D	128	ILE	0	0.051	0.042	12.995	0.003	0.003	0.000	0.000	0.000	0.000
126	D	129	ILE	0	0.022	0.012	13.722	-0.011	-0.011	0.000	0.000	0.000	0.000
127	D	130	SER	0	-0.100	-0.055	13.890	0.051	0.051	0.000	0.000	0.000	0.000
128	D	131	THR	0	-0.070	-0.049	12.456	0.026	0.026	0.000	0.000	0.000	0.000
129	D	132	LEU	0	-0.008	-0.007	8.745	0.037	0.037	0.000	0.000	0.000	0.000
130	D	133	THR	0	-0.039	0.007	8.737	0.206	0.206	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:3:THR)