FMO DATABASE

FMODB ID: YZG42

Calculation Name: 3EGN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EGN

Chain ID: A

ChEMBL ID:

UniProt ID: Q96LT9

Base Structure: X-ray

Registration Date: 2023-09-19

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	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1050209.957041
FMO2-HF: Nuclear repulsion	1000706.10923
FMO2-HF: Total energy	-49503.847811
FMO2-MP2: Total energy	-49645.42007

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:387:GLU)

Summations of interaction energy for fragment #1(A:387: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.
-126.275	-122.972	0.047	-1.408	-1.942	0.007

Interaction energy analysis for fragmet #1(A:387:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.960 / q_NPA : -0.982

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	389	ILE	0	-0.004	0.033	3.812	4.967	7.234	-0.025	-1.095	-1.147	0.005
4	A	390	SER	0	0.025	0.007	6.747	-3.324	-3.324	0.000	0.000	0.000	0.000
5	A	391	ARG	1	0.925	0.942	8.235	-22.170	-22.170	0.000	0.000	0.000	0.000
6	A	392	ARG	1	0.979	0.985	11.398	-23.696	-23.696	0.000	0.000	0.000	0.000
7	A	393	GLU	-1	-0.824	-0.916	7.552	34.463	34.463	0.000	0.000	0.000	0.000
8	A	394	LEU	0	0.023	0.002	11.157	-1.575	-1.575	0.000	0.000	0.000	0.000
9	A	395	GLU	-1	-0.975	-0.988	13.100	16.231	16.231	0.000	0.000	0.000	0.000
10	A	396	LYS	1	0.899	0.940	14.036	-18.679	-18.679	0.000	0.000	0.000	0.000
11	A	397	GLY	0	0.041	0.032	14.907	-0.816	-0.816	0.000	0.000	0.000	0.000
12	A	398	ARG	1	0.865	0.936	16.081	-17.803	-17.803	0.000	0.000	0.000	0.000
13	A	399	ILE	0	-0.024	0.009	18.851	-0.249	-0.249	0.000	0.000	0.000	0.000
14	A	400	SER	0	0.041	0.019	22.370	0.166	0.166	0.000	0.000	0.000	0.000
15	A	401	ARG	1	0.998	0.973	25.019	-10.353	-10.353	0.000	0.000	0.000	0.000
16	A	402	GLU	-1	-0.881	-0.941	27.519	10.715	10.715	0.000	0.000	0.000	0.000
17	A	403	GLU	-1	-0.893	-0.942	25.621	11.104	11.104	0.000	0.000	0.000	0.000
18	A	404	MET	0	-0.066	-0.032	23.252	-0.175	-0.175	0.000	0.000	0.000	0.000
19	A	405	GLU	-1	-0.937	-0.963	27.736	9.471	9.471	0.000	0.000	0.000	0.000
20	A	406	THR	0	-0.055	-0.020	30.297	-0.379	-0.379	0.000	0.000	0.000	0.000
21	A	407	LEU	0	-0.006	0.005	25.668	-0.139	-0.139	0.000	0.000	0.000	0.000
22	A	408	SER	0	-0.007	-0.026	29.949	-0.083	-0.083	0.000	0.000	0.000	0.000
23	A	409	VAL	0	-0.067	-0.043	25.660	-0.168	-0.168	0.000	0.000	0.000	0.000
24	A	410	PHE	0	0.006	0.009	22.762	0.221	0.221	0.000	0.000	0.000	0.000
25	A	411	ARG	1	0.877	0.947	28.670	-9.223	-9.223	0.000	0.000	0.000	0.000
26	A	412	SER	0	-0.010	-0.009	32.169	0.052	0.052	0.000	0.000	0.000	0.000
27	A	413	TYR	0	-0.052	-0.034	23.961	0.012	0.012	0.000	0.000	0.000	0.000
28	A	414	GLU	-1	-0.896	-0.955	29.708	9.002	9.002	0.000	0.000	0.000	0.000
29	A	415	PRO	0	-0.011	-0.010	26.326	0.253	0.253	0.000	0.000	0.000	0.000
30	A	416	GLY	0	0.050	0.030	26.811	0.291	0.291	0.000	0.000	0.000	0.000
31	A	417	GLU	-1	-0.958	-0.988	29.103	9.597	9.597	0.000	0.000	0.000	0.000
32	A	418	PRO	0	-0.030	-0.023	26.041	0.280	0.280	0.000	0.000	0.000	0.000
33	A	419	ASN	0	0.064	0.041	24.776	0.094	0.094	0.000	0.000	0.000	0.000
34	A	420	CYS	0	-0.007	-0.010	20.669	0.289	0.289	0.000	0.000	0.000	0.000
35	A	421	ARG	1	0.899	0.952	19.843	-11.350	-11.350	0.000	0.000	0.000	0.000
36	A	422	ILE	0	0.012	0.008	16.401	-0.519	-0.519	0.000	0.000	0.000	0.000
37	A	423	TYR	0	-0.096	-0.124	20.714	0.017	0.017	0.000	0.000	0.000	0.000
38	A	424	VAL	0	0.015	0.018	17.212	0.056	0.056	0.000	0.000	0.000	0.000
39	A	425	LYS	1	0.934	0.969	20.527	-11.303	-11.303	0.000	0.000	0.000	0.000
40	A	426	ASN	0	-0.071	-0.068	21.515	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	427	LEU	0	0.004	0.018	16.860	0.511	0.511	0.000	0.000	0.000	0.000
42	A	428	ALA	0	0.011	-0.003	18.447	-0.758	-0.758	0.000	0.000	0.000	0.000
43	A	429	LYS	1	0.960	0.965	19.620	-11.350	-11.350	0.000	0.000	0.000	0.000
44	A	430	HIS	0	-0.014	-0.006	17.170	-0.776	-0.776	0.000	0.000	0.000	0.000
45	A	431	VAL	0	-0.022	0.009	14.266	0.712	0.712	0.000	0.000	0.000	0.000
46	A	432	GLN	0	0.000	-0.008	12.881	-0.656	-0.656	0.000	0.000	0.000	0.000
47	A	433	GLU	-1	-0.883	-0.950	11.930	19.489	19.489	0.000	0.000	0.000	0.000
48	A	434	LYS	1	0.957	0.964	7.946	-23.594	-23.594	0.000	0.000	0.000	0.000
49	A	435	ASP	-1	-0.826	-0.915	8.022	25.341	25.341	0.000	0.000	0.000	0.000
50	A	436	LEU	0	0.011	-0.002	9.573	1.181	1.181	0.000	0.000	0.000	0.000
51	A	437	LYS	1	0.969	0.996	4.217	-35.321	-35.192	-0.001	-0.010	-0.117	0.000
52	A	438	TYR	0	-0.034	-0.013	2.885	0.656	1.563	0.073	-0.303	-0.678	0.002
53	A	439	ILE	0	0.009	0.008	6.376	2.300	2.300	0.000	0.000	0.000	0.000
54	A	440	PHE	0	-0.003	-0.036	9.313	0.163	0.163	0.000	0.000	0.000	0.000
55	A	441	GLY	0	0.030	0.014	7.332	-1.444	-1.444	0.000	0.000	0.000	0.000
56	A	442	ARG	1	0.854	0.912	7.799	-25.658	-25.658	0.000	0.000	0.000	0.000
57	A	443	TYR	0	-0.149	-0.096	8.611	-0.926	-0.926	0.000	0.000	0.000	0.000
58	A	444	VAL	0	0.019	0.006	9.665	-2.339	-2.339	0.000	0.000	0.000	0.000
59	A	445	ASP	-1	-0.853	-0.904	9.457	24.958	24.958	0.000	0.000	0.000	0.000
60	A	446	PHE	0	-0.010	-0.028	6.889	-1.526	-1.526	0.000	0.000	0.000	0.000
61	A	447	SER	0	-0.042	-0.008	9.627	-1.321	-1.321	0.000	0.000	0.000	0.000
62	A	448	SER	0	0.013	0.016	11.698	-1.572	-1.572	0.000	0.000	0.000	0.000
63	A	449	GLU	-1	-0.918	-0.975	14.331	14.673	14.673	0.000	0.000	0.000	0.000
64	A	450	THR	0	0.014	0.001	16.386	0.068	0.068	0.000	0.000	0.000	0.000
65	A	451	GLN	0	0.012	-0.014	14.136	0.495	0.495	0.000	0.000	0.000	0.000
66	A	452	ARG	1	0.924	0.958	10.888	-18.606	-18.606	0.000	0.000	0.000	0.000
67	A	453	ILE	0	-0.022	0.006	13.613	0.041	0.041	0.000	0.000	0.000	0.000
68	A	454	MET	0	-0.069	-0.029	16.842	-0.589	-0.589	0.000	0.000	0.000	0.000
69	A	455	PHE	0	-0.042	-0.010	9.649	0.376	0.376	0.000	0.000	0.000	0.000
70	A	456	ASP	-1	-0.906	-0.944	14.535	14.723	14.723	0.000	0.000	0.000	0.000
71	A	457	ILE	0	0.015	0.008	11.299	0.104	0.104	0.000	0.000	0.000	0.000
72	A	458	ARG	1	0.953	0.987	15.603	-13.495	-13.495	0.000	0.000	0.000	0.000
73	A	459	LEU	0	0.070	0.022	15.623	-0.083	-0.083	0.000	0.000	0.000	0.000
74	A	460	MET	0	-0.071	-0.027	19.645	-0.756	-0.756	0.000	0.000	0.000	0.000
75	A	461	LYS	1	0.970	0.977	23.285	-10.267	-10.267	0.000	0.000	0.000	0.000
76	A	462	GLU	-1	-0.825	-0.878	25.128	11.545	11.545	0.000	0.000	0.000	0.000
77	A	463	GLY	0	-0.004	0.008	27.066	-0.149	-0.149	0.000	0.000	0.000	0.000
78	A	464	ARG	1	0.916	0.936	29.674	-9.043	-9.043	0.000	0.000	0.000	0.000
79	A	465	MET	0	0.043	0.000	27.478	0.144	0.144	0.000	0.000	0.000	0.000
80	A	466	LYS	1	0.967	1.004	24.288	-10.671	-10.671	0.000	0.000	0.000	0.000
81	A	467	GLY	0	-0.010	0.001	21.665	-0.220	-0.220	0.000	0.000	0.000	0.000
82	A	468	GLN	0	0.043	0.063	22.227	-0.095	-0.095	0.000	0.000	0.000	0.000
83	A	469	ALA	0	0.019	-0.001	18.018	0.161	0.161	0.000	0.000	0.000	0.000
84	A	470	PHE	0	-0.046	-0.016	20.015	-0.395	-0.395	0.000	0.000	0.000	0.000
85	A	471	ILE	0	0.000	-0.007	14.503	0.383	0.383	0.000	0.000	0.000	0.000
86	A	472	GLY	0	-0.026	0.005	17.336	-0.520	-0.520	0.000	0.000	0.000	0.000
87	A	473	LEU	0	0.026	-0.002	14.033	1.134	1.134	0.000	0.000	0.000	0.000
88	A	474	PRO	0	0.051	0.014	14.606	-0.989	-0.989	0.000	0.000	0.000	0.000
89	A	475	ASN	0	-0.012	-0.014	17.645	-0.736	-0.736	0.000	0.000	0.000	0.000
90	A	476	GLU	-1	-0.819	-0.918	19.955	11.945	11.945	0.000	0.000	0.000	0.000
91	A	477	LYS	1	0.938	0.981	20.047	-14.419	-14.419	0.000	0.000	0.000	0.000
92	A	478	ALA	0	-0.020	-0.012	15.936	0.357	0.357	0.000	0.000	0.000	0.000
93	A	479	ALA	0	0.044	0.036	17.060	0.745	0.745	0.000	0.000	0.000	0.000
94	A	480	ALA	0	0.031	0.011	19.104	0.080	0.080	0.000	0.000	0.000	0.000
95	A	481	LYS	1	0.851	0.935	14.566	-19.715	-19.715	0.000	0.000	0.000	0.000
96	A	482	ALA	0	0.054	0.018	15.769	0.458	0.458	0.000	0.000	0.000	0.000
97	A	483	LEU	0	-0.021	-0.001	16.694	0.215	0.215	0.000	0.000	0.000	0.000
98	A	484	LYS	1	0.897	0.957	19.627	-13.629	-13.629	0.000	0.000	0.000	0.000
99	A	485	GLU	-1	-0.840	-0.896	14.170	21.005	21.005	0.000	0.000	0.000	0.000
100	A	486	ALA	0	0.056	0.037	15.007	0.496	0.496	0.000	0.000	0.000	0.000
101	A	487	ASN	0	0.032	0.022	16.604	-0.116	-0.116	0.000	0.000	0.000	0.000
102	A	488	GLY	0	0.031	0.006	20.174	-0.094	-0.094	0.000	0.000	0.000	0.000
103	A	489	TYR	0	-0.044	-0.016	11.398	-0.085	-0.085	0.000	0.000	0.000	0.000
104	A	490	VAL	0	-0.005	0.000	17.074	-0.435	-0.435	0.000	0.000	0.000	0.000
105	A	491	LEU	0	0.020	0.022	11.891	1.203	1.203	0.000	0.000	0.000	0.000
106	A	492	PHE	0	-0.062	-0.044	12.340	-1.294	-1.294	0.000	0.000	0.000	0.000
107	A	493	GLY	0	0.029	0.012	16.784	-0.874	-0.874	0.000	0.000	0.000	0.000
108	A	494	LYS	1	0.909	0.954	18.918	-13.435	-13.435	0.000	0.000	0.000	0.000
109	A	495	PRO	0	0.039	0.045	18.812	0.829	0.829	0.000	0.000	0.000	0.000
110	A	496	MET	0	-0.009	0.016	14.497	-0.413	-0.413	0.000	0.000	0.000	0.000
111	A	497	VAL	0	-0.002	0.003	19.730	-0.133	-0.133	0.000	0.000	0.000	0.000
112	A	498	VAL	0	0.005	0.005	17.956	0.056	0.056	0.000	0.000	0.000	0.000
113	A	499	GLN	0	0.013	0.027	21.218	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	500	PHE	0	0.036	0.020	22.525	0.687	0.687	0.000	0.000	0.000	0.000
115	A	501	ALA	0	-0.040	-0.013	23.682	-0.311	-0.311	0.000	0.000	0.000	0.000
116	A	502	ARG	1	1.022	1.012	25.392	-9.891	-9.891	0.000	0.000	0.000	0.000
117	A	503	SER	0	0.054	0.014	26.160	0.472	0.472	0.000	0.000	0.000	0.000
118	A	504	ALA	0	-0.033	-0.012	23.657	-0.175	-0.175	0.000	0.000	0.000	0.000
119	A	505	ARG	1	0.957	0.981	25.806	-10.363	-10.363	0.000	0.000	0.000	0.000
120	A	506	PRO	0	0.050	0.035	28.856	0.039	0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:387:GLU)