FMO DATABASE

FMODB ID: V5G91

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1051938.292764
FMO2-HF: Nuclear repulsion	1002433.625523
FMO2-HF: Total energy	-49504.667242
FMO2-MP2: Total energy	-49646.273591

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.
-129.009	-126.288	0.005	-1.178	-1.548	0.005

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 : -0.930 / q_NPA : -0.972

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	-0.007	0.029	3.812	4.570	6.674	-0.024	-1.023	-1.057	0.004
4	A	390	SER	0	0.027	0.008	6.829	-2.864	-2.864	0.000	0.000	0.000	0.000
5	A	391	ARG	1	0.812	0.848	8.387	-21.184	-21.184	0.000	0.000	0.000	0.000
6	A	392	ARG	1	0.975	0.981	11.569	-22.495	-22.495	0.000	0.000	0.000	0.000
7	A	393	GLU	-1	-0.806	-0.884	8.236	31.082	31.082	0.000	0.000	0.000	0.000
8	A	394	LEU	0	0.028	0.015	11.560	-1.559	-1.559	0.000	0.000	0.000	0.000
9	A	395	GLU	-1	-0.860	-0.902	13.454	16.194	16.194	0.000	0.000	0.000	0.000
10	A	396	LYS	1	0.914	0.946	14.514	-17.828	-17.828	0.000	0.000	0.000	0.000
11	A	397	GLY	0	0.042	0.033	15.316	-0.778	-0.778	0.000	0.000	0.000	0.000
12	A	398	ARG	1	0.855	0.941	16.254	-17.461	-17.461	0.000	0.000	0.000	0.000
13	A	399	ILE	0	-0.023	0.008	18.937	-0.233	-0.233	0.000	0.000	0.000	0.000
14	A	400	SER	0	-0.027	-0.040	22.419	0.129	0.129	0.000	0.000	0.000	0.000
15	A	401	ARG	1	0.882	0.914	25.268	-10.076	-10.076	0.000	0.000	0.000	0.000
16	A	402	GLU	-1	-0.806	-0.888	27.659	10.707	10.707	0.000	0.000	0.000	0.000
17	A	403	GLU	-1	-0.878	-0.936	25.652	10.982	10.982	0.000	0.000	0.000	0.000
18	A	404	MET	0	-0.062	-0.029	23.432	-0.163	-0.163	0.000	0.000	0.000	0.000
19	A	405	GLU	-1	-0.855	-0.910	27.788	9.533	9.533	0.000	0.000	0.000	0.000
20	A	406	THR	0	-0.047	-0.011	30.277	-0.388	-0.388	0.000	0.000	0.000	0.000
21	A	407	LEU	0	-0.002	0.011	25.832	-0.126	-0.126	0.000	0.000	0.000	0.000
22	A	408	SER	0	0.011	-0.019	30.002	-0.152	-0.152	0.000	0.000	0.000	0.000
23	A	409	VAL	0	-0.098	-0.058	25.649	-0.178	-0.178	0.000	0.000	0.000	0.000
24	A	410	PHE	0	0.015	0.009	22.729	0.216	0.216	0.000	0.000	0.000	0.000
25	A	411	ARG	1	0.873	0.945	28.724	-9.158	-9.158	0.000	0.000	0.000	0.000
26	A	412	SER	0	-0.010	-0.010	32.223	0.047	0.047	0.000	0.000	0.000	0.000
27	A	413	TYR	0	-0.041	-0.019	23.952	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	414	GLU	-1	-0.881	-0.941	29.691	8.949	8.949	0.000	0.000	0.000	0.000
29	A	415	PRO	0	-0.022	-0.006	26.250	0.242	0.242	0.000	0.000	0.000	0.000
30	A	416	GLY	0	0.049	0.031	26.811	0.301	0.301	0.000	0.000	0.000	0.000
31	A	417	GLU	-1	-0.944	-0.978	29.011	9.519	9.519	0.000	0.000	0.000	0.000
32	A	418	PRO	0	-0.038	-0.029	25.625	0.272	0.272	0.000	0.000	0.000	0.000
33	A	419	ASN	0	0.055	0.031	24.292	0.112	0.112	0.000	0.000	0.000	0.000
34	A	420	CYS	0	-0.013	-0.010	20.107	0.281	0.281	0.000	0.000	0.000	0.000
35	A	421	ARG	1	0.887	0.956	19.292	-11.383	-11.383	0.000	0.000	0.000	0.000
36	A	422	ILE	0	0.019	0.011	16.313	-0.514	-0.514	0.000	0.000	0.000	0.000
37	A	423	TYR	0	-0.069	-0.067	20.660	0.078	0.078	0.000	0.000	0.000	0.000
38	A	424	VAL	0	0.012	0.012	17.212	0.017	0.017	0.000	0.000	0.000	0.000
39	A	425	LYS	1	0.903	0.943	20.580	-11.293	-11.293	0.000	0.000	0.000	0.000
40	A	426	ASN	0	-0.036	-0.041	21.568	-0.095	-0.095	0.000	0.000	0.000	0.000
41	A	427	LEU	0	0.009	0.023	16.889	0.486	0.486	0.000	0.000	0.000	0.000
42	A	428	ALA	0	0.013	-0.001	18.539	-0.737	-0.737	0.000	0.000	0.000	0.000
43	A	429	LYS	1	0.954	0.966	19.664	-12.284	-12.284	0.000	0.000	0.000	0.000
44	A	430	HIS	0	-0.014	-0.012	17.179	-0.817	-0.817	0.000	0.000	0.000	0.000
45	A	431	VAL	0	-0.017	0.009	14.413	0.740	0.740	0.000	0.000	0.000	0.000
46	A	432	GLN	0	0.007	0.000	12.788	-0.096	-0.096	0.000	0.000	0.000	0.000
47	A	433	GLU	-1	-0.901	-0.959	12.509	20.942	20.942	0.000	0.000	0.000	0.000
48	A	434	LYS	1	0.900	0.915	7.902	-23.398	-23.398	0.000	0.000	0.000	0.000
49	A	435	ASP	-1	-0.782	-0.876	7.946	25.852	25.852	0.000	0.000	0.000	0.000
50	A	436	LEU	0	0.014	0.003	9.623	0.989	0.989	0.000	0.000	0.000	0.000
51	A	437	LYS	1	0.985	1.001	4.834	-39.455	-39.455	0.000	0.000	0.000	0.000
52	A	438	TYR	0	-0.033	-0.020	3.155	0.909	1.526	0.029	-0.155	-0.491	0.001
53	A	439	ILE	0	0.007	0.006	6.426	1.711	1.711	0.000	0.000	0.000	0.000
54	A	440	PHE	0	-0.006	-0.037	9.367	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	441	GLY	0	0.034	0.011	6.946	-1.416	-1.416	0.000	0.000	0.000	0.000
56	A	442	ARG	1	0.821	0.891	7.460	-25.478	-25.478	0.000	0.000	0.000	0.000
57	A	443	TYR	0	-0.140	-0.091	8.493	-0.853	-0.853	0.000	0.000	0.000	0.000
58	A	444	VAL	0	0.013	0.004	8.893	-2.219	-2.219	0.000	0.000	0.000	0.000
59	A	445	ASP	-1	-0.825	-0.870	8.558	23.871	23.871	0.000	0.000	0.000	0.000
60	A	446	PHE	0	-0.023	-0.034	5.801	-1.125	-1.125	0.000	0.000	0.000	0.000
61	A	447	SER	0	-0.050	-0.043	8.802	-0.948	-0.948	0.000	0.000	0.000	0.000
62	A	448	SER	0	0.001	0.011	10.838	-1.609	-1.609	0.000	0.000	0.000	0.000
63	A	449	GLU	-1	-0.799	-0.899	13.529	15.866	15.866	0.000	0.000	0.000	0.000
64	A	450	THR	0	0.006	-0.008	15.646	0.070	0.070	0.000	0.000	0.000	0.000
65	A	451	GLN	0	0.020	-0.003	13.201	0.401	0.401	0.000	0.000	0.000	0.000
66	A	452	ARG	1	0.823	0.907	10.474	-18.228	-18.228	0.000	0.000	0.000	0.000
67	A	453	ILE	0	-0.017	-0.001	13.110	0.039	0.039	0.000	0.000	0.000	0.000
68	A	454	MET	0	-0.064	-0.024	16.304	-0.626	-0.626	0.000	0.000	0.000	0.000
69	A	455	PHE	0	-0.033	-0.004	9.981	0.297	0.297	0.000	0.000	0.000	0.000
70	A	456	ASP	-1	-0.824	-0.892	14.273	14.648	14.648	0.000	0.000	0.000	0.000
71	A	457	ILE	0	0.019	0.014	11.621	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	458	ARG	1	0.836	0.914	16.036	-14.201	-14.201	0.000	0.000	0.000	0.000
73	A	459	LEU	0	0.058	0.021	15.599	-0.116	-0.116	0.000	0.000	0.000	0.000
74	A	460	MET	0	-0.063	-0.029	19.671	-0.730	-0.730	0.000	0.000	0.000	0.000
75	A	461	LYS	1	0.967	0.974	23.204	-9.932	-9.932	0.000	0.000	0.000	0.000
76	A	462	GLU	-1	-0.773	-0.866	25.205	11.454	11.454	0.000	0.000	0.000	0.000
77	A	463	GLY	0	0.014	0.019	27.114	-0.144	-0.144	0.000	0.000	0.000	0.000
78	A	464	ARG	1	0.920	0.929	29.630	-8.940	-8.940	0.000	0.000	0.000	0.000
79	A	465	MET	0	0.058	0.010	27.516	0.165	0.165	0.000	0.000	0.000	0.000
80	A	466	LYS	1	0.862	0.957	24.352	-10.718	-10.718	0.000	0.000	0.000	0.000
81	A	467	GLY	0	-0.020	-0.002	21.710	-0.181	-0.181	0.000	0.000	0.000	0.000
82	A	468	GLN	0	0.020	0.019	22.270	-0.184	-0.184	0.000	0.000	0.000	0.000
83	A	469	ALA	0	0.015	0.002	18.128	0.187	0.187	0.000	0.000	0.000	0.000
84	A	470	PHE	0	-0.046	-0.017	20.208	-0.418	-0.418	0.000	0.000	0.000	0.000
85	A	471	ILE	0	-0.005	-0.011	14.364	0.410	0.410	0.000	0.000	0.000	0.000
86	A	472	GLY	0	-0.018	0.010	17.337	-0.542	-0.542	0.000	0.000	0.000	0.000
87	A	473	LEU	0	0.024	-0.001	13.823	1.136	1.136	0.000	0.000	0.000	0.000
88	A	474	PRO	0	0.043	0.010	13.812	-0.956	-0.956	0.000	0.000	0.000	0.000
89	A	475	ASN	0	-0.016	-0.008	16.904	-0.805	-0.805	0.000	0.000	0.000	0.000
90	A	476	GLU	-1	-0.820	-0.918	19.242	11.898	11.898	0.000	0.000	0.000	0.000
91	A	477	LYS	1	0.944	0.978	19.953	-13.952	-13.952	0.000	0.000	0.000	0.000
92	A	478	ALA	0	-0.025	-0.012	15.256	0.329	0.329	0.000	0.000	0.000	0.000
93	A	479	ALA	0	0.054	0.034	16.768	0.710	0.710	0.000	0.000	0.000	0.000
94	A	480	ALA	0	0.034	0.013	18.737	0.073	0.073	0.000	0.000	0.000	0.000
95	A	481	LYS	1	0.847	0.935	14.192	-19.749	-19.749	0.000	0.000	0.000	0.000
96	A	482	ALA	0	0.050	0.019	15.645	0.436	0.436	0.000	0.000	0.000	0.000
97	A	483	LEU	0	-0.020	-0.001	16.709	0.223	0.223	0.000	0.000	0.000	0.000
98	A	484	LYS	1	0.909	0.960	19.740	-13.445	-13.445	0.000	0.000	0.000	0.000
99	A	485	GLU	-1	-0.823	-0.881	14.049	20.905	20.905	0.000	0.000	0.000	0.000
100	A	486	ALA	0	0.066	0.034	14.952	0.456	0.456	0.000	0.000	0.000	0.000
101	A	487	ASN	0	0.036	0.027	16.657	-0.127	-0.127	0.000	0.000	0.000	0.000
102	A	488	GLY	0	0.034	0.008	20.228	-0.112	-0.112	0.000	0.000	0.000	0.000
103	A	489	TYR	0	-0.072	-0.045	10.992	-0.476	-0.476	0.000	0.000	0.000	0.000
104	A	490	VAL	0	-0.008	-0.002	17.122	-0.386	-0.386	0.000	0.000	0.000	0.000
105	A	491	LEU	0	0.023	0.025	12.040	1.124	1.124	0.000	0.000	0.000	0.000
106	A	492	PHE	0	-0.063	-0.050	12.229	-1.263	-1.263	0.000	0.000	0.000	0.000
107	A	493	GLY	0	0.039	0.016	16.827	-0.828	-0.828	0.000	0.000	0.000	0.000
108	A	494	LYS	1	0.909	0.958	18.960	-13.422	-13.422	0.000	0.000	0.000	0.000
109	A	495	PRO	0	0.040	0.045	18.863	0.807	0.807	0.000	0.000	0.000	0.000
110	A	496	MET	0	-0.017	0.004	14.323	-0.440	-0.440	0.000	0.000	0.000	0.000
111	A	497	VAL	0	-0.003	0.003	19.784	-0.144	-0.144	0.000	0.000	0.000	0.000
112	A	498	VAL	0	-0.001	0.003	18.008	0.067	0.067	0.000	0.000	0.000	0.000
113	A	499	GLN	0	0.013	0.009	21.230	-0.249	-0.249	0.000	0.000	0.000	0.000
114	A	500	PHE	0	0.054	0.027	22.290	0.688	0.688	0.000	0.000	0.000	0.000
115	A	501	ALA	0	-0.043	-0.012	23.513	-0.300	-0.300	0.000	0.000	0.000	0.000
116	A	502	ARG	1	1.019	1.010	25.213	-9.959	-9.959	0.000	0.000	0.000	0.000
117	A	503	SER	0	0.059	0.017	25.876	0.462	0.462	0.000	0.000	0.000	0.000
118	A	504	ALA	0	-0.029	-0.014	23.597	-0.178	-0.178	0.000	0.000	0.000	0.000
119	A	505	ARG	1	0.957	0.981	25.765	-10.467	-10.467	0.000	0.000	0.000	0.000
120	A	506	PRO	0	0.051	0.036	28.765	0.048	0.048	0.000	0.000	0.000	0.000

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