FMO DATABASE

FMODB ID: 98232

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	OptHSide
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	-1196842.422197
FMO2-HF: Nuclear repulsion	1143241.207818
FMO2-HF: Total energy	-53601.214378
FMO2-MP2: Total energy	-53756.199419

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.
-4.524	1.043	0.317	-2.694	-3.188	-0.001

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 : 0.075 / q_NPA : 0.040

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	5	SER	0	0.031	0.012	3.250	-4.316	-1.450	0.027	-1.427	-1.466	0.005
4	D	6	SER	0	0.066	0.027	2.885	-2.622	-0.797	0.286	-0.859	-1.251	-0.007
5	D	7	THR	0	0.038	0.025	3.573	0.954	1.830	0.004	-0.408	-0.471	0.001
6	D	8	LYS	1	0.905	0.960	5.806	0.978	0.978	0.000	0.000	0.000	0.000
7	D	9	LYS	1	0.795	0.879	7.385	0.951	0.951	0.000	0.000	0.000	0.000
8	D	10	THR	0	0.003	-0.012	7.811	0.274	0.274	0.000	0.000	0.000	0.000
9	D	11	GLN	0	-0.024	-0.022	9.858	0.168	0.168	0.000	0.000	0.000	0.000
10	D	12	LEU	0	0.034	0.017	11.816	0.094	0.094	0.000	0.000	0.000	0.000
11	D	13	GLN	0	0.027	0.015	12.469	0.022	0.022	0.000	0.000	0.000	0.000
12	D	14	LEU	0	0.004	0.003	12.928	0.063	0.063	0.000	0.000	0.000	0.000
13	D	15	GLU	-1	-0.944	-0.967	15.936	-0.190	-0.190	0.000	0.000	0.000	0.000
14	D	16	HIS	0	-0.028	-0.032	17.687	0.037	0.037	0.000	0.000	0.000	0.000
15	D	17	LEU	0	0.028	0.030	18.969	0.026	0.026	0.000	0.000	0.000	0.000
16	D	18	LEU	0	-0.034	-0.025	20.125	0.026	0.026	0.000	0.000	0.000	0.000
17	D	19	LEU	0	-0.021	-0.010	21.749	0.025	0.025	0.000	0.000	0.000	0.000
18	D	20	ASP	-1	-0.856	-0.929	23.755	-0.149	-0.149	0.000	0.000	0.000	0.000
19	D	21	LEU	0	-0.037	-0.024	23.398	0.016	0.016	0.000	0.000	0.000	0.000
20	D	22	GLN	0	-0.001	-0.016	25.374	0.011	0.011	0.000	0.000	0.000	0.000
21	D	23	MET	0	-0.015	0.007	27.943	0.010	0.010	0.000	0.000	0.000	0.000
22	D	24	ILE	0	0.027	0.013	28.982	0.010	0.010	0.000	0.000	0.000	0.000
23	D	25	LEU	0	-0.003	0.010	30.283	0.009	0.009	0.000	0.000	0.000	0.000
24	D	26	ASN	0	-0.015	-0.016	31.013	0.009	0.009	0.000	0.000	0.000	0.000
25	D	27	GLY	0	0.026	0.026	33.687	0.006	0.006	0.000	0.000	0.000	0.000
26	D	28	ILE	0	-0.078	-0.045	34.994	0.006	0.006	0.000	0.000	0.000	0.000
27	D	29	ASN	0	-0.004	-0.003	35.733	0.007	0.007	0.000	0.000	0.000	0.000
28	D	30	ASN	0	-0.025	-0.020	37.661	0.004	0.004	0.000	0.000	0.000	0.000
29	D	31	TYR	0	0.043	0.007	40.250	0.001	0.001	0.000	0.000	0.000	0.000
30	D	32	LYS	1	0.904	0.969	43.011	0.041	0.041	0.000	0.000	0.000	0.000
31	D	33	ASN	0	0.043	0.013	40.146	0.001	0.001	0.000	0.000	0.000	0.000
32	D	34	PRO	0	-0.009	-0.013	43.341	0.000	0.000	0.000	0.000	0.000	0.000
33	D	35	LYS	1	0.892	0.935	44.072	0.051	0.051	0.000	0.000	0.000	0.000
34	D	36	LEU	0	0.047	0.039	39.535	0.000	0.000	0.000	0.000	0.000	0.000
35	D	37	THR	0	0.030	0.000	42.553	-0.002	-0.002	0.000	0.000	0.000	0.000
36	D	38	ARG	1	0.957	0.972	45.144	0.041	0.041	0.000	0.000	0.000	0.000
37	D	39	MET	0	-0.016	0.024	39.773	-0.001	-0.001	0.000	0.000	0.000	0.000
38	D	40	LEU	0	0.004	0.007	39.105	-0.003	-0.003	0.000	0.000	0.000	0.000
39	D	41	THR	0	-0.098	-0.051	41.357	0.001	0.001	0.000	0.000	0.000	0.000
40	D	42	PHE	0	-0.036	-0.011	39.545	0.001	0.001	0.000	0.000	0.000	0.000
41	D	43	LYS	1	0.935	0.974	38.865	0.053	0.053	0.000	0.000	0.000	0.000
42	D	44	PHE	0	0.021	0.016	33.043	0.001	0.001	0.000	0.000	0.000	0.000
43	D	45	TYR	0	0.005	-0.012	33.010	0.004	0.004	0.000	0.000	0.000	0.000
44	D	46	MET	0	-0.007	-0.001	29.880	-0.009	-0.009	0.000	0.000	0.000	0.000
45	D	47	PRO	0	0.031	0.011	25.439	0.003	0.003	0.000	0.000	0.000	0.000
46	D	48	LYS	1	0.830	0.915	27.810	0.084	0.084	0.000	0.000	0.000	0.000
47	D	49	LYS	1	0.826	0.899	23.777	0.113	0.113	0.000	0.000	0.000	0.000
48	D	50	ALA	0	0.010	-0.014	22.217	-0.002	-0.002	0.000	0.000	0.000	0.000
49	D	51	THR	0	-0.021	-0.020	19.119	0.008	0.008	0.000	0.000	0.000	0.000
50	D	52	GLU	-1	-0.789	-0.887	15.075	-0.250	-0.250	0.000	0.000	0.000	0.000
51	D	53	LEU	0	0.049	0.018	11.765	0.032	0.032	0.000	0.000	0.000	0.000
52	D	54	LYS	1	0.913	0.965	15.811	0.223	0.223	0.000	0.000	0.000	0.000
53	D	55	HIS	0	0.003	-0.004	18.100	0.010	0.010	0.000	0.000	0.000	0.000
54	D	56	LEU	0	0.031	0.018	17.415	0.021	0.021	0.000	0.000	0.000	0.000
55	D	57	GLN	0	0.011	0.034	21.095	0.005	0.005	0.000	0.000	0.000	0.000
56	D	58	CYS	0	-0.027	-0.013	23.401	0.008	0.008	0.000	0.000	0.000	0.000
57	D	59	LEU	0	-0.044	-0.008	22.780	0.009	0.009	0.000	0.000	0.000	0.000
58	D	60	GLU	-1	-0.857	-0.962	23.263	-0.156	-0.156	0.000	0.000	0.000	0.000
59	D	61	GLU	-1	-0.877	-0.905	25.634	-0.105	-0.105	0.000	0.000	0.000	0.000
60	D	62	GLU	-1	-0.847	-0.918	28.640	-0.082	-0.082	0.000	0.000	0.000	0.000
61	D	63	LEU	0	-0.020	-0.018	25.350	0.003	0.003	0.000	0.000	0.000	0.000
62	D	64	LYS	1	0.831	0.904	29.892	0.078	0.078	0.000	0.000	0.000	0.000
63	D	65	PRO	0	0.046	0.026	32.848	0.004	0.004	0.000	0.000	0.000	0.000
64	D	66	LEU	0	-0.001	0.008	29.457	0.004	0.004	0.000	0.000	0.000	0.000
65	D	67	GLU	-1	-0.896	-0.956	33.128	-0.084	-0.084	0.000	0.000	0.000	0.000
66	D	68	GLU	-1	-0.867	-0.923	34.451	-0.065	-0.065	0.000	0.000	0.000	0.000
67	D	69	VAL	0	-0.008	-0.008	35.382	0.005	0.005	0.000	0.000	0.000	0.000
68	D	70	LEU	0	-0.012	0.002	32.062	0.004	0.004	0.000	0.000	0.000	0.000
69	D	71	ASN	0	-0.029	-0.027	36.764	0.004	0.004	0.000	0.000	0.000	0.000
70	D	72	LEU	0	-0.023	0.007	39.669	0.004	0.004	0.000	0.000	0.000	0.000
71	D	73	ALA	0	0.018	0.009	38.494	0.004	0.004	0.000	0.000	0.000	0.000
72	D	74	GLN	0	-0.035	0.002	39.974	0.000	0.000	0.000	0.000	0.000	0.000
73	D	75	SER	0	-0.030	-0.019	41.176	0.004	0.004	0.000	0.000	0.000	0.000
74	D	76	LYS	1	0.925	0.942	42.355	0.037	0.037	0.000	0.000	0.000	0.000
75	D	77	ASN	0	-0.044	-0.018	42.206	0.003	0.003	0.000	0.000	0.000	0.000
76	D	78	PHE	0	0.100	0.037	33.800	0.001	0.001	0.000	0.000	0.000	0.000
77	D	79	HIS	0	-0.065	-0.017	37.239	-0.003	-0.003	0.000	0.000	0.000	0.000
78	D	80	LEU	0	0.039	0.033	32.212	0.000	0.000	0.000	0.000	0.000	0.000
79	D	81	ARG	1	0.841	0.908	34.796	0.069	0.069	0.000	0.000	0.000	0.000
80	D	82	PRO	0	0.074	0.035	33.379	-0.005	-0.005	0.000	0.000	0.000	0.000
81	D	83	ARG	1	0.985	1.006	32.014	0.063	0.063	0.000	0.000	0.000	0.000
82	D	84	ASP	-1	-0.814	-0.888	30.454	-0.091	-0.091	0.000	0.000	0.000	0.000
83	D	85	LEU	0	0.039	0.030	27.590	-0.007	-0.007	0.000	0.000	0.000	0.000
84	D	86	ILE	0	0.025	0.000	27.509	-0.011	-0.011	0.000	0.000	0.000	0.000
85	D	87	SER	0	-0.062	-0.049	27.368	-0.009	-0.009	0.000	0.000	0.000	0.000
86	D	88	ASN	0	-0.013	-0.018	24.444	-0.017	-0.017	0.000	0.000	0.000	0.000
87	D	89	ILE	0	0.025	0.015	23.010	-0.017	-0.017	0.000	0.000	0.000	0.000
88	D	90	ASN	0	-0.017	-0.013	22.622	-0.022	-0.022	0.000	0.000	0.000	0.000
89	D	91	VAL	0	-0.004	-0.006	21.219	-0.013	-0.013	0.000	0.000	0.000	0.000
90	D	92	ILE	0	-0.001	0.015	17.555	-0.028	-0.028	0.000	0.000	0.000	0.000
91	D	93	VAL	0	0.010	-0.005	17.809	-0.039	-0.039	0.000	0.000	0.000	0.000
92	D	94	LEU	0	-0.041	-0.024	18.471	-0.020	-0.020	0.000	0.000	0.000	0.000
93	D	95	GLU	-1	-0.834	-0.891	12.863	-0.531	-0.531	0.000	0.000	0.000	0.000
94	D	96	LEU	0	-0.052	-0.023	13.127	-0.055	-0.055	0.000	0.000	0.000	0.000
95	D	97	LYS	1	0.802	0.921	14.216	0.165	0.165	0.000	0.000	0.000	0.000
96	D	98	GLY	0	0.002	0.012	14.722	0.001	0.001	0.000	0.000	0.000	0.000
97	D	99	SER	0	-0.014	-0.027	14.971	0.022	0.022	0.000	0.000	0.000	0.000
98	D	100	GLU	-1	-0.969	-0.972	15.838	-0.183	-0.183	0.000	0.000	0.000	0.000
99	D	101	THR	0	-0.048	-0.032	18.425	0.016	0.016	0.000	0.000	0.000	0.000
100	D	102	THR	0	0.034	0.011	21.038	0.012	0.012	0.000	0.000	0.000	0.000
101	D	103	PHE	0	-0.057	-0.032	21.314	0.009	0.009	0.000	0.000	0.000	0.000
102	D	104	MET	0	0.049	0.030	23.311	0.001	0.001	0.000	0.000	0.000	0.000
103	D	106	GLU	-1	-0.819	-0.890	27.088	-0.089	-0.089	0.000	0.000	0.000	0.000
104	D	107	TYR	0	0.001	-0.052	28.585	-0.006	-0.006	0.000	0.000	0.000	0.000
105	D	108	ALA	0	-0.068	-0.032	31.272	0.005	0.005	0.000	0.000	0.000	0.000
106	D	109	ASP	-1	-0.920	-0.960	33.023	-0.064	-0.064	0.000	0.000	0.000	0.000
107	D	110	GLU	-1	-0.982	-0.978	36.453	-0.057	-0.057	0.000	0.000	0.000	0.000
108	D	111	THR	0	-0.056	-0.026	35.631	-0.003	-0.003	0.000	0.000	0.000	0.000
109	D	112	ALA	0	0.005	-0.003	34.064	0.002	0.002	0.000	0.000	0.000	0.000
110	D	113	THR	0	-0.015	-0.033	36.156	-0.001	-0.001	0.000	0.000	0.000	0.000
111	D	114	ILE	0	0.060	0.014	34.147	-0.004	-0.004	0.000	0.000	0.000	0.000
112	D	115	VAL	0	-0.005	0.003	33.212	-0.006	-0.006	0.000	0.000	0.000	0.000
113	D	116	GLU	-1	-0.816	-0.879	32.461	-0.073	-0.073	0.000	0.000	0.000	0.000
114	D	117	PHE	0	0.028	0.009	28.980	-0.007	-0.007	0.000	0.000	0.000	0.000
115	D	118	LEU	0	-0.003	-0.018	28.700	-0.010	-0.010	0.000	0.000	0.000	0.000
116	D	119	ASN	0	0.023	0.000	27.756	-0.011	-0.011	0.000	0.000	0.000	0.000
117	D	120	ARG	1	0.900	0.981	23.467	0.136	0.136	0.000	0.000	0.000	0.000
118	D	121	TRP	0	0.040	0.010	21.993	-0.016	-0.016	0.000	0.000	0.000	0.000
119	D	122	ILE	0	-0.009	0.013	22.763	-0.019	-0.019	0.000	0.000	0.000	0.000
120	D	123	THR	0	-0.019	-0.024	22.495	-0.011	-0.011	0.000	0.000	0.000	0.000
121	D	124	PHE	0	-0.042	-0.017	17.624	-0.008	-0.008	0.000	0.000	0.000	0.000
122	D	125	ALA	0	0.074	0.047	18.194	-0.021	-0.021	0.000	0.000	0.000	0.000
123	D	126	GLN	0	0.009	-0.005	17.532	-0.025	-0.025	0.000	0.000	0.000	0.000
124	D	127	SER	0	-0.065	-0.029	18.590	-0.001	-0.001	0.000	0.000	0.000	0.000
125	D	128	ILE	0	0.042	0.035	13.093	-0.011	-0.011	0.000	0.000	0.000	0.000
126	D	129	ILE	0	0.026	0.009	13.738	-0.048	-0.048	0.000	0.000	0.000	0.000
127	D	130	SER	0	-0.100	-0.050	13.843	-0.004	-0.004	0.000	0.000	0.000	0.000
128	D	131	THR	0	-0.062	-0.042	12.392	0.016	0.016	0.000	0.000	0.000	0.000
129	D	132	LEU	0	-0.013	-0.006	8.744	-0.014	-0.014	0.000	0.000	0.000	0.000
130	D	133	THR	0	-0.047	-0.004	8.665	-0.017	-0.017	0.000	0.000	0.000	0.000

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