FMO DATABASE

FMODB ID: Q1K6Y

Calculation Name: 1EER-A-Xray372

Preferred Name: Erythropoietin receptor

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1EER

Chain ID: A

ChEMBL ID: CHEMBL1817

UniProt ID: P19235

Base Structure: X-ray

Registration Date: 2023-03-13

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	164
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1624799.456981
FMO2-HF: Nuclear repulsion	1560350.080918
FMO2-HF: Total energy	-64449.376063
FMO2-MP2: Total energy	-64638.085591

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(A:1:ALA)

Summations of interaction energy for fragment #1(A:1:ALA)

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.
-6.608	-7.034	9.374	-4.588	-4.359	-0.026

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.019

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	A	3	PRO	0	0.055	0.051	3.854	-0.078	1.590	-0.006	-0.759	-0.904	0.005
4	A	4	ARG	1	0.904	0.927	4.637	2.584	2.756	-0.001	-0.012	-0.159	0.000
5	A	5	LEU	0	0.037	0.007	7.809	-0.025	-0.025	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.053	0.043	10.851	0.151	0.151	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.104	-0.032	6.687	-0.596	-0.596	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.852	-0.905	9.613	-0.240	-0.240	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.017	-0.026	11.625	0.045	0.045	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.831	0.887	14.433	0.216	0.216	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.003	0.014	13.993	0.033	0.033	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.008	-0.006	15.490	0.030	0.030	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.843	-0.913	17.236	-0.173	-0.173	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.888	0.936	19.803	0.265	0.265	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.014	0.000	19.210	0.022	0.022	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.036	-0.005	20.128	0.022	0.022	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.004	0.001	23.491	0.022	0.022	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.770	-0.849	25.630	-0.187	-0.187	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.000	-0.003	26.515	0.015	0.015	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.833	0.918	27.794	0.141	0.141	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.764	-0.857	29.542	-0.095	-0.095	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.035	0.014	31.208	0.009	0.009	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.880	-0.938	31.447	-0.124	-0.124	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.818	0.887	33.439	0.106	0.106	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.022	0.030	35.368	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.040	-0.021	36.096	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.082	-0.070	37.416	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.002	0.005	40.066	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.092	-0.050	41.515	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.007	-0.001	43.561	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.890	-0.944	46.593	-0.070	-0.070	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.059	-0.032	46.142	0.002	0.002	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.053	0.033	42.598	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.041	-0.017	38.317	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.061	-0.038	42.734	0.003	0.003	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.740	-0.866	41.401	-0.107	-0.107	0.000	0.000	0.000	0.000
37	A	38	LYN	0	-0.023	-0.015	41.359	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.011	0.026	35.585	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	40	THR	0	0.004	-0.018	34.078	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.029	-0.005	32.020	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.033	0.025	27.463	0.006	0.006	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.759	-0.874	29.018	-0.148	-0.148	0.000	0.000	0.000	0.000
43	A	44	THR	0	0.013	-0.007	26.824	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.833	0.929	26.736	0.143	0.143	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.068	0.022	22.646	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	47	ASN	0	0.013	0.024	25.922	0.012	0.012	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.087	0.019	21.433	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	49	TYR	0	0.005	0.019	23.940	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.030	-0.010	25.356	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	TRP	0	0.006	-0.005	17.823	0.009	0.009	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.928	0.962	19.784	0.107	0.107	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.898	0.949	20.476	0.112	0.112	0.000	0.000	0.000	0.000
53	A	54	MET	0	-0.066	-0.001	20.609	0.006	0.006	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.836	-0.901	18.389	-0.286	-0.286	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.031	-0.004	13.090	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.069	0.049	15.873	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	58	GLN	0	0.055	0.019	16.785	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.056	-0.042	15.771	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.016	0.014	15.424	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.022	0.004	17.135	0.009	0.009	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.898	-0.938	20.740	-0.236	-0.236	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.049	-0.026	18.076	0.022	0.022	0.000	0.000	0.000	0.000
63	A	64	TRP	0	0.030	0.018	18.238	0.003	0.003	0.000	0.000	0.000	0.000
64	A	65	GLN	0	0.038	0.010	20.495	0.014	0.014	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.006	-0.004	23.726	0.022	0.022	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.001	-0.011	20.275	0.021	0.021	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.002	0.012	23.959	0.016	0.016	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.050	0.032	25.858	0.016	0.016	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.023	-0.024	26.006	0.018	0.018	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.031	-0.024	25.888	0.010	0.010	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.921	-0.951	28.484	-0.180	-0.180	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.017	-0.007	31.416	0.014	0.014	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.028	-0.027	30.134	0.012	0.012	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.012	0.002	30.443	0.010	0.010	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.854	0.915	33.864	0.126	0.126	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.030	0.011	35.947	0.009	0.009	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.035	-0.031	34.237	0.003	0.003	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.024	-0.014	37.391	0.007	0.007	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.089	-0.050	39.959	0.006	0.006	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.025	-0.006	39.269	0.005	0.005	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.024	-0.001	41.282	0.004	0.004	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.881	0.957	42.998	0.096	0.096	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.019	0.001	46.171	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.024	0.021	47.853	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.022	-0.019	46.836	0.004	0.004	0.000	0.000	0.000	0.000
86	A	87	PRO	0	-0.008	0.009	47.667	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	TRP	0	-0.014	-0.028	41.225	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.817	-0.895	43.226	-0.080	-0.080	0.000	0.000	0.000	0.000
89	A	90	PRO	0	-0.036	-0.020	39.694	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.007	0.006	38.332	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	92	GLN	0	0.028	0.007	37.150	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.076	0.032	34.836	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	94	HIS	0	-0.049	-0.037	32.930	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.023	0.009	32.118	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.806	-0.877	32.312	-0.145	-0.145	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.847	0.908	29.035	0.142	0.142	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.003	0.021	27.858	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.031	0.022	27.670	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.041	-0.023	26.336	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.016	-0.026	24.088	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.007	-0.005	22.926	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.988	1.022	23.173	0.193	0.193	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.025	-0.017	20.338	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.005	-0.002	18.442	-0.060	-0.060	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.005	-0.005	18.220	-0.065	-0.065	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.065	-0.033	17.261	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.017	-0.025	14.452	-0.062	-0.062	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.029	0.006	13.654	-0.143	-0.143	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.896	0.954	13.936	0.379	0.379	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.044	-0.002	11.668	-0.043	-0.043	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.006	-0.008	8.453	-0.219	-0.219	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.012	0.009	10.202	-0.128	-0.128	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.017	0.008	12.333	0.134	0.134	0.000	0.000	0.000	0.000
114	A	115	GLN	0	0.054	0.028	15.076	0.053	0.053	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.894	0.943	14.820	0.521	0.521	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.860	-0.941	13.498	-0.700	-0.700	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.019	-0.009	16.437	0.061	0.061	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.005	-0.013	19.468	0.039	0.039	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.012	0.012	19.062	0.011	0.011	0.000	0.000	0.000	0.000
120	A	121	ASN	0	-0.080	-0.042	19.125	0.026	0.026	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.014	-0.012	21.189	0.022	0.022	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.947	-0.964	23.876	-0.217	-0.217	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.004	0.015	26.031	0.018	0.018	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.027	-0.016	28.691	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.009	-0.002	29.473	0.004	0.004	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.012	-0.004	31.803	0.008	0.008	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.020	0.003	33.077	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.032	0.007	32.609	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.032	-0.002	33.435	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.871	0.895	32.589	0.131	0.131	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.017	0.004	34.662	0.003	0.003	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.017	0.018	32.735	0.008	0.008	0.000	0.000	0.000	0.000
133	A	134	THR	0	0.047	0.020	35.580	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.045	-0.028	36.593	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.782	-0.878	38.515	-0.097	-0.097	0.000	0.000	0.000	0.000
136	A	137	THR	0	-0.018	-0.009	40.089	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	PHE	0	0.083	0.024	37.219	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.982	0.999	36.668	0.080	0.080	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.820	0.907	35.973	0.112	0.112	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.049	0.037	33.084	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.058	0.007	31.780	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.946	0.983	31.341	0.108	0.108	0.000	0.000	0.000	0.000
143	A	144	VAL	0	-0.033	-0.019	29.826	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	145	TYR	0	0.068	0.027	25.740	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.009	0.003	26.549	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.003	-0.019	25.982	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.007	0.013	22.101	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.017	-0.003	21.741	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.895	0.929	20.924	0.141	0.141	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.013	0.019	22.211	0.006	0.006	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.838	0.911	20.486	0.223	0.223	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.022	0.040	17.749	-0.039	-0.039	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.954	0.995	14.944	0.360	0.360	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.042	-0.032	15.835	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	156	TYR	0	0.012	0.002	13.172	-0.049	-0.049	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.042	-0.042	12.280	-0.109	-0.109	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.042	-0.022	11.047	-0.166	-0.166	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.835	-0.910	10.680	-0.455	-0.455	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.060	0.032	9.234	-0.093	-0.093	0.000	0.000	0.000	0.000
160	A	162	ARG	1	0.780	0.894	5.156	-0.382	-0.418	-0.001	-0.005	0.043	0.000
161	A	163	THR	0	-0.031	-0.036	4.006	0.851	1.308	0.000	-0.193	-0.264	-0.001
162	A	164	GLY	0	-0.024	0.003	1.958	-8.302	-10.283	9.382	-4.447	-2.953	-0.030
163	A	165	ASP	-1	-0.873	-0.947	3.196	0.137	-0.569	0.000	0.828	-0.122	0.000
164	A	166	ARG	1	0.924	0.973	6.303	-0.242	-0.242	0.000	0.000	0.000	0.000

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