FMO DATABASE

FMODB ID: 4JJMN

Calculation Name: 3ER0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ER0

Chain ID: A

ChEMBL ID:

UniProt ID: P23301

Base Structure: X-ray

Registration Date: 2023-09-21

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

DOI:

Apendix: None

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	146
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1161216.211868
FMO2-HF: Nuclear repulsion	1104091.468817
FMO2-HF: Total energy	-57124.743051
FMO2-MP2: Total energy	-57286.299785

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:12:ASP)

Summations of interaction energy for fragment #1(A:12:ASP)

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.
60.557	62.965	0.02	-1.101	-1.327	0.005

Interaction energy analysis for fragmet #1(A:12:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.965 / q_NPA : -0.995

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	14	GLY	0	0.067	0.032	3.687	3.681	6.089	0.020	-1.101	-1.327	0.005
4	A	15	SER	0	-0.016	-0.039	6.209	-0.573	-0.573	0.000	0.000	0.000	0.000
5	A	16	SER	0	-0.069	-0.005	8.877	-2.363	-2.363	0.000	0.000	0.000	0.000
6	A	17	ALA	0	-0.008	0.090	12.285	0.212	0.212	0.000	0.000	0.000	0.000
7	A	18	THR	0	0.010	-0.091	13.587	0.862	0.862	0.000	0.000	0.000	0.000
8	A	19	TYR	0	0.001	-0.020	16.022	-0.593	-0.593	0.000	0.000	0.000	0.000
9	A	20	PRO	0	0.007	0.031	16.227	-0.664	-0.664	0.000	0.000	0.000	0.000
10	A	21	MET	0	0.014	0.009	18.955	-0.763	-0.763	0.000	0.000	0.000	0.000
11	A	22	GLN	0	0.001	0.013	21.846	-0.094	-0.094	0.000	0.000	0.000	0.000
12	A	23	CYS	0	-0.028	0.009	23.279	-0.155	-0.155	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.063	-0.052	24.656	-0.400	-0.400	0.000	0.000	0.000	0.000
14	A	25	ALA	0	-0.066	-0.002	26.709	-0.380	-0.380	0.000	0.000	0.000	0.000
15	A	26	LEU	0	0.025	0.017	23.618	-0.389	-0.389	0.000	0.000	0.000	0.000
16	A	27	ARG	1	1.019	0.997	27.798	-9.136	-9.136	0.000	0.000	0.000	0.000
17	A	28	LYS	1	0.931	0.956	29.504	-8.465	-8.465	0.000	0.000	0.000	0.000
18	A	29	ASN	0	-0.087	-0.057	30.310	-0.072	-0.072	0.000	0.000	0.000	0.000
19	A	30	GLY	0	0.050	0.041	27.536	0.136	0.136	0.000	0.000	0.000	0.000
20	A	31	PHE	0	0.028	0.006	22.933	-0.181	-0.181	0.000	0.000	0.000	0.000
21	A	32	VAL	0	0.019	-0.025	20.057	0.095	0.095	0.000	0.000	0.000	0.000
22	A	33	VAL	0	0.022	0.017	14.201	-0.124	-0.124	0.000	0.000	0.000	0.000
23	A	34	ILE	0	-0.016	0.002	17.292	0.042	0.042	0.000	0.000	0.000	0.000
24	A	35	LYS	1	0.918	0.941	14.680	-14.283	-14.283	0.000	0.000	0.000	0.000
25	A	36	SER	0	0.019	0.005	10.050	0.056	0.056	0.000	0.000	0.000	0.000
26	A	37	ARG	1	0.948	0.990	13.250	-15.057	-15.057	0.000	0.000	0.000	0.000
27	A	38	PRO	0	0.006	0.030	16.512	-0.442	-0.442	0.000	0.000	0.000	0.000
28	A	39	CYS	0	-0.018	0.011	19.070	-0.561	-0.561	0.000	0.000	0.000	0.000
29	A	40	LYS	1	0.918	0.976	22.427	-10.314	-10.314	0.000	0.000	0.000	0.000
30	A	41	ILE	0	-0.045	-0.021	24.558	-0.137	-0.137	0.000	0.000	0.000	0.000
31	A	42	VAL	0	-0.003	-0.002	27.487	-0.363	-0.363	0.000	0.000	0.000	0.000
32	A	43	ASP	-1	-0.962	-1.010	29.825	8.579	8.579	0.000	0.000	0.000	0.000
33	A	44	MET	0	-0.001	0.011	28.383	0.481	0.481	0.000	0.000	0.000	0.000
34	A	45	SER	0	0.006	0.024	30.652	-0.465	-0.465	0.000	0.000	0.000	0.000
35	A	46	THR	0	0.019	-0.022	31.127	0.189	0.189	0.000	0.000	0.000	0.000
36	A	47	SER	0	-0.018	0.022	32.186	-0.337	-0.337	0.000	0.000	0.000	0.000
37	A	48	LYS	1	1.021	0.996	33.276	-7.408	-7.408	0.000	0.000	0.000	0.000
38	A	49	THR	0	-0.076	-0.056	31.405	0.152	0.152	0.000	0.000	0.000	0.000
39	A	50	GLY	0	0.083	0.047	31.741	0.248	0.248	0.000	0.000	0.000	0.000
40	A	51	LYS	1	0.939	0.992	32.725	-7.799	-7.799	0.000	0.000	0.000	0.000
41	A	52	HIS	0	0.015	0.020	34.667	0.202	0.202	0.000	0.000	0.000	0.000
42	A	53	GLY	0	0.026	-0.004	34.916	0.020	0.020	0.000	0.000	0.000	0.000
43	A	54	HIS	0	-0.047	-0.035	29.645	0.404	0.404	0.000	0.000	0.000	0.000
44	A	55	ALA	0	0.096	0.035	31.365	-0.281	-0.281	0.000	0.000	0.000	0.000
45	A	56	LYS	1	0.890	1.025	27.605	-9.704	-9.704	0.000	0.000	0.000	0.000
46	A	57	VAL	0	0.036	0.019	26.593	-0.409	-0.409	0.000	0.000	0.000	0.000
47	A	58	HIS	0	-0.069	-0.025	26.480	0.191	0.191	0.000	0.000	0.000	0.000
48	A	59	LEU	0	0.009	-0.009	23.325	-0.350	-0.350	0.000	0.000	0.000	0.000
49	A	60	VAL	0	0.008	0.013	25.720	0.284	0.284	0.000	0.000	0.000	0.000
50	A	61	ALA	0	0.010	-0.011	24.071	-0.255	-0.255	0.000	0.000	0.000	0.000
51	A	62	ILE	0	0.008	0.040	24.867	0.149	0.149	0.000	0.000	0.000	0.000
52	A	63	ASP	-1	-0.698	-0.801	21.171	13.292	13.292	0.000	0.000	0.000	0.000
53	A	64	ILE	0	-0.069	-0.068	20.959	-0.466	-0.466	0.000	0.000	0.000	0.000
54	A	65	PHE	0	0.034	0.018	18.890	-0.078	-0.078	0.000	0.000	0.000	0.000
55	A	66	THR	0	-0.103	-0.095	22.464	-0.417	-0.417	0.000	0.000	0.000	0.000
56	A	67	GLY	0	0.065	0.021	24.561	-0.578	-0.578	0.000	0.000	0.000	0.000
57	A	68	LYS	1	0.907	0.939	23.334	-11.731	-11.731	0.000	0.000	0.000	0.000
58	A	69	LYS	1	0.964	0.980	24.002	-9.393	-9.393	0.000	0.000	0.000	0.000
59	A	70	LEU	0	-0.031	-0.015	19.451	0.120	0.120	0.000	0.000	0.000	0.000
60	A	71	GLU	-1	-0.942	-0.969	23.359	9.799	9.799	0.000	0.000	0.000	0.000
61	A	72	ASP	-1	-0.837	-0.940	20.932	13.954	13.954	0.000	0.000	0.000	0.000
62	A	73	LEU	0	-0.055	-0.023	22.926	-0.665	-0.665	0.000	0.000	0.000	0.000
63	A	74	SER	0	0.044	0.032	21.191	0.453	0.453	0.000	0.000	0.000	0.000
64	A	75	PRO	0	-0.058	-0.038	23.072	-0.542	-0.542	0.000	0.000	0.000	0.000
65	A	76	SER	0	0.013	-0.072	25.119	0.206	0.206	0.000	0.000	0.000	0.000
66	A	77	THR	0	-0.024	-0.023	26.345	0.209	0.209	0.000	0.000	0.000	0.000
67	A	78	HIS	0	0.060	0.024	18.198	-0.207	-0.207	0.000	0.000	0.000	0.000
68	A	79	ASN	0	0.037	0.018	19.478	-0.817	-0.817	0.000	0.000	0.000	0.000
69	A	80	MET	0	-0.020	0.008	17.397	0.645	0.645	0.000	0.000	0.000	0.000
70	A	81	GLU	-1	-0.888	-0.950	13.273	21.023	21.023	0.000	0.000	0.000	0.000
71	A	82	VAL	0	-0.041	-0.018	17.361	-0.323	-0.323	0.000	0.000	0.000	0.000
72	A	83	PRO	0	0.011	0.029	17.721	0.635	0.635	0.000	0.000	0.000	0.000
73	A	84	VAL	0	-0.030	-0.023	18.482	-0.802	-0.802	0.000	0.000	0.000	0.000
74	A	85	VAL	0	0.007	0.001	20.335	0.293	0.293	0.000	0.000	0.000	0.000
75	A	86	LYS	1	0.899	0.948	20.080	-15.217	-15.217	0.000	0.000	0.000	0.000
76	A	87	ARG	1	0.942	0.967	24.435	-10.863	-10.863	0.000	0.000	0.000	0.000
77	A	88	ASN	0	0.016	0.008	25.227	0.137	0.137	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.890	-0.954	28.548	9.876	9.876	0.000	0.000	0.000	0.000
79	A	90	TYR	0	0.017	0.035	26.391	0.142	0.142	0.000	0.000	0.000	0.000
80	A	91	GLN	0	-0.001	-0.001	31.715	-0.130	-0.130	0.000	0.000	0.000	0.000
81	A	92	LEU	0	0.044	0.004	32.418	0.241	0.241	0.000	0.000	0.000	0.000
82	A	93	LEU	0	-0.065	-0.032	34.289	-0.240	-0.240	0.000	0.000	0.000	0.000
83	A	94	ASP	-1	-0.877	-0.969	34.465	8.304	8.304	0.000	0.000	0.000	0.000
84	A	95	ILE	0	-0.044	0.042	33.070	0.320	0.320	0.000	0.000	0.000	0.000
85	A	96	ASP	-1	-0.925	-0.957	31.847	9.084	9.084	0.000	0.000	0.000	0.000
86	A	97	ASP	-1	-0.902	-0.959	31.743	9.755	9.755	0.000	0.000	0.000	0.000
87	A	98	GLY	0	-0.039	-0.060	28.773	0.016	0.016	0.000	0.000	0.000	0.000
88	A	99	PHE	0	-0.072	-0.085	27.190	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.071	0.020	27.508	0.366	0.366	0.000	0.000	0.000	0.000
90	A	101	SER	0	0.096	0.062	29.396	-0.415	-0.415	0.000	0.000	0.000	0.000
91	A	102	LEU	0	-0.096	-0.072	27.805	0.259	0.259	0.000	0.000	0.000	0.000
92	A	103	MET	0	-0.013	0.021	30.968	-0.272	-0.272	0.000	0.000	0.000	0.000
93	A	104	ASN	0	-0.045	-0.063	29.309	0.665	0.665	0.000	0.000	0.000	0.000
94	A	105	MET	0	-0.014	-0.024	31.937	-0.279	-0.279	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.986	-0.982	32.045	9.723	9.723	0.000	0.000	0.000	0.000
96	A	107	GLY	0	-0.004	-0.010	31.220	-0.229	-0.229	0.000	0.000	0.000	0.000
97	A	108	ASP	-1	-0.940	-0.964	28.701	10.535	10.535	0.000	0.000	0.000	0.000
98	A	109	THR	0	-0.025	0.022	25.655	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	110	LYS	1	0.803	0.878	24.233	-12.696	-12.696	0.000	0.000	0.000	0.000
100	A	111	ASP	-1	-0.928	-0.940	24.214	11.838	11.838	0.000	0.000	0.000	0.000
101	A	112	ASP	-1	-0.862	-0.948	21.496	13.757	13.757	0.000	0.000	0.000	0.000
102	A	113	VAL	0	0.002	-0.002	22.676	-0.535	-0.535	0.000	0.000	0.000	0.000
103	A	114	LYS	1	0.997	0.974	23.303	-12.379	-12.379	0.000	0.000	0.000	0.000
104	A	115	ALA	0	-0.050	-0.031	25.925	-0.293	-0.293	0.000	0.000	0.000	0.000
105	A	116	PRO	0	0.053	0.032	27.769	-0.136	-0.136	0.000	0.000	0.000	0.000
106	A	117	GLU	-1	-0.900	-0.970	26.158	11.426	11.426	0.000	0.000	0.000	0.000
107	A	118	GLY	0	-0.036	-0.067	30.148	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	119	GLU	-1	-0.928	-0.971	33.303	8.560	8.560	0.000	0.000	0.000	0.000
109	A	120	LEU	0	0.053	0.040	31.111	-0.161	-0.161	0.000	0.000	0.000	0.000
110	A	121	GLY	0	-0.075	0.032	33.538	0.019	0.019	0.000	0.000	0.000	0.000
111	A	122	ASP	-1	-0.942	-0.967	34.213	8.133	8.133	0.000	0.000	0.000	0.000
112	A	123	SER	0	-0.017	-0.029	36.638	-0.208	-0.208	0.000	0.000	0.000	0.000
113	A	124	LEU	0	-0.051	-0.014	32.737	-0.111	-0.111	0.000	0.000	0.000	0.000
114	A	125	GLN	0	0.027	-0.008	34.947	-0.117	-0.117	0.000	0.000	0.000	0.000
115	A	126	THR	0	-0.009	-0.018	38.120	-0.167	-0.167	0.000	0.000	0.000	0.000
116	A	127	ALA	0	-0.018	0.034	39.610	-0.129	-0.129	0.000	0.000	0.000	0.000
117	A	128	PHE	0	-0.046	-0.003	37.354	-0.110	-0.110	0.000	0.000	0.000	0.000
118	A	129	ASP	-1	-0.865	-0.959	40.910	7.682	7.682	0.000	0.000	0.000	0.000
119	A	130	GLU	-1	-1.125	-1.026	43.105	6.714	6.714	0.000	0.000	0.000	0.000
120	A	131	GLY	0	-0.038	-0.064	44.420	-0.184	-0.184	0.000	0.000	0.000	0.000
121	A	132	LYS	1	0.820	0.937	43.063	-7.145	-7.145	0.000	0.000	0.000	0.000
122	A	133	ASP	-1	-0.817	-0.880	40.607	7.509	7.509	0.000	0.000	0.000	0.000
123	A	134	LEU	0	-0.008	-0.007	37.517	-0.068	-0.068	0.000	0.000	0.000	0.000
124	A	135	MET	0	-0.058	-0.013	34.807	0.152	0.152	0.000	0.000	0.000	0.000
125	A	136	VAL	0	0.040	0.011	30.331	-0.107	-0.107	0.000	0.000	0.000	0.000
126	A	137	THR	0	-0.047	-0.017	30.136	0.261	0.261	0.000	0.000	0.000	0.000
127	A	138	ILE	0	0.040	0.017	23.921	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	139	ILE	0	-0.044	-0.038	23.672	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	140	SER	0	0.011	0.000	20.047	0.224	0.224	0.000	0.000	0.000	0.000
130	A	141	ALA	0	0.005	0.016	17.340	-0.139	-0.139	0.000	0.000	0.000	0.000
131	A	142	MET	0	-0.100	-0.051	13.103	0.501	0.501	0.000	0.000	0.000	0.000
132	A	143	GLY	0	-0.013	-0.003	13.495	0.248	0.248	0.000	0.000	0.000	0.000
133	A	144	GLU	-1	-0.907	-0.944	14.461	15.486	15.486	0.000	0.000	0.000	0.000
134	A	145	GLU	-1	-0.889	-0.958	16.527	14.669	14.669	0.000	0.000	0.000	0.000
135	A	146	ALA	0	0.017	-0.002	20.274	-0.086	-0.086	0.000	0.000	0.000	0.000
136	A	147	ALA	0	0.029	0.038	23.780	-0.077	-0.077	0.000	0.000	0.000	0.000
137	A	148	ILE	0	-0.056	-0.037	27.445	0.119	0.119	0.000	0.000	0.000	0.000
138	A	149	SER	0	-0.068	-0.036	29.816	-0.260	-0.260	0.000	0.000	0.000	0.000
139	A	150	PHE	0	0.110	0.063	32.920	0.257	0.257	0.000	0.000	0.000	0.000
140	A	151	LYS	1	0.850	0.947	35.659	-8.558	-8.558	0.000	0.000	0.000	0.000
141	A	152	GLU	-1	-0.852	-0.943	38.626	7.498	7.498	0.000	0.000	0.000	0.000
142	A	153	ALA	0	-0.006	-0.005	41.247	0.028	0.028	0.000	0.000	0.000	0.000
143	A	154	ALA	0	-0.011	-0.017	42.436	-0.160	-0.160	0.000	0.000	0.000	0.000
144	A	155	ARG	1	0.976	0.994	45.338	-6.637	-6.637	0.000	0.000	0.000	0.000
145	A	156	THR	0	-0.035	-0.032	46.678	-0.137	-0.137	0.000	0.000	0.000	0.000
146	A	157	ASP	-1	-0.959	-0.961	46.391	6.303	6.303	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ASP)