FMO DATABASE

FMODB ID: 174YZ

Calculation Name: 3EAA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EAA

Chain ID: A

ChEMBL ID:

UniProt ID: Q6EE19

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	162
LigandCharge	DLY=1,DAR=1,CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1455324.541195
FMO2-HF: Nuclear repulsion	1391793.200772
FMO2-HF: Total energy	-63531.340423
FMO2-MP2: Total energy	-63712.275695

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-33.489	-33.636	20.847	-10.424	-10.277	-0.031

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : 0.007

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	4	ASP	-1	-0.744	-0.854	2.135	-16.081	-11.020	3.686	-4.564	-4.183	-0.047
4	A	5	THR	0	-0.009	-0.002	4.590	1.564	1.680	-0.001	-0.015	-0.099	0.000
5	A	6	TYR	0	-0.024	-0.023	7.408	-0.080	-0.080	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.036	-0.023	11.342	0.063	0.063	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.828	0.903	15.109	0.359	0.359	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.043	0.015	18.479	0.005	0.005	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.839	-0.918	22.051	-0.256	-0.256	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.900	0.937	25.013	0.195	0.195	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.016	-0.011	22.261	0.018	0.018	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.789	-0.866	21.305	-0.275	-0.275	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.029	-0.003	17.857	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.843	-0.942	16.723	-0.313	-0.313	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.081	-0.029	12.619	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.014	-0.005	12.543	0.124	0.124	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.817	-0.872	9.983	-0.531	-0.531	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.835	-0.921	12.117	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.810	0.909	11.835	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	21	HIS	1	0.790	0.869	10.235	0.676	0.676	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.851	0.923	13.979	0.081	0.081	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.815	0.892	16.558	0.250	0.250	0.000	0.000	0.000	0.000
23	A	24	TRP	0	-0.018	0.008	14.334	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	25	ILE	0	0.007	0.002	14.844	0.019	0.019	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.867	-0.936	10.040	-1.062	-1.062	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.088	-0.054	10.154	0.175	0.175	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.013	0.002	8.868	-0.435	-0.435	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.000	-0.003	9.199	-0.295	-0.295	0.000	0.000	0.000	0.000
29	A	30	PHE	0	0.005	-0.014	10.390	0.189	0.189	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.019	0.007	14.687	0.110	0.110	0.000	0.000	0.000	0.000
31	A	32	TRP	0	0.049	0.023	16.715	0.048	0.048	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.029	0.010	18.455	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.052	-0.022	21.090	0.014	0.014	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.034	0.019	24.313	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.036	-0.013	27.120	0.009	0.009	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.823	-0.890	30.936	-0.135	-0.135	0.000	0.000	0.000	0.000
37	A	38	CYS	0	0.002	0.009	32.513	0.010	0.010	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.004	0.001	33.767	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	40	MET	0	-0.032	-0.013	35.589	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.787	-0.862	36.806	-0.082	-0.082	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.058	-0.027	40.105	0.003	0.003	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.005	0.006	42.277	0.004	0.004	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.096	-0.063	42.326	0.003	0.003	0.000	0.000	0.000	0.000
44	A	45	GLN	0	0.003	-0.003	43.483	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.005	0.008	41.329	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.010	-0.026	34.644	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.035	-0.027	37.110	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.052	-0.029	33.165	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.055	0.034	34.674	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.791	0.881	33.033	0.164	0.164	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.006	0.005	30.373	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.024	-0.006	29.343	0.004	0.004	0.000	0.000	0.000	0.000
53	A	54	MET	0	-0.005	-0.024	24.786	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.003	0.004	22.324	0.009	0.009	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.018	0.016	23.531	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.025	0.010	16.923	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.849	0.894	19.017	0.447	0.447	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.006	0.013	15.296	-0.083	-0.083	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.011	0.011	14.508	0.122	0.122	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.752	0.863	13.505	0.359	0.359	0.000	0.000	0.000	0.000
61	A	62	TRP	0	0.050	0.025	11.066	0.115	0.115	0.000	0.000	0.000	0.000
62	A	63	MET	0	-0.008	0.003	16.166	0.013	0.013	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.802	-0.890	17.228	-0.551	-0.551	0.000	0.000	0.000	0.000
64	A	65	CYS	0	-0.068	-0.037	19.584	0.023	0.023	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.006	0.010	19.869	0.027	0.027	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.012	-0.041	21.078	0.013	0.013	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.026	0.018	22.745	0.018	0.018	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.849	0.933	24.986	0.241	0.241	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.026	0.016	19.935	0.011	0.011	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.046	0.021	24.579	0.011	0.011	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.058	-0.050	27.206	0.023	0.023	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.016	-0.019	26.813	0.014	0.014	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.021	0.023	27.868	0.009	0.009	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.027	-0.014	29.595	0.014	0.014	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.066	-0.023	32.310	0.013	0.013	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.024	0.022	32.263	0.008	0.008	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.078	-0.029	28.717	0.013	0.013	0.000	0.000	0.000	0.000
78	A	79	ASN	0	-0.044	-0.026	29.363	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.012	-0.007	26.344	0.006	0.006	0.000	0.000	0.000	0.000
80	A	81	PRO	0	-0.001	-0.001	28.107	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.061	-0.040	22.845	0.009	0.009	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.003	0.018	19.565	0.002	0.002	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.801	-0.888	18.017	-0.361	-0.361	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.009	-0.009	12.961	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.855	-0.927	11.457	-0.493	-0.493	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.014	-0.005	6.805	-0.212	-0.212	0.000	0.000	0.000	0.000
87	A	88	CYS	0	-0.026	-0.002	6.833	0.546	0.546	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.021	-0.017	4.136	-1.112	-1.105	0.000	-0.029	0.022	0.000
89	A	90	GLN	0	0.044	-0.011	1.936	-16.455	-21.909	17.152	-5.811	-5.888	0.016
90	A	91	ALA	0	0.023	0.015	3.727	-0.809	-0.741	0.011	-0.002	-0.078	0.000
91	A	92	GLY	0	0.064	0.040	6.784	-0.491	-0.491	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.860	-0.932	9.614	0.200	0.200	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.807	0.917	4.282	0.953	1.008	-0.001	-0.003	-0.051	0.000
94	A	95	PHE	0	-0.019	-0.010	8.276	-0.291	-0.291	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.075	0.028	8.530	-0.106	-0.106	0.000	0.000	0.000	0.000
96	A	97	PHE	0	-0.023	-0.003	5.608	0.211	0.211	0.000	0.000	0.000	0.000
97	A	98	CYS	0	-0.086	-0.045	10.572	0.076	0.076	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.039	-0.014	12.229	-0.096	-0.096	0.000	0.000	0.000	0.000
99	A	100	TYR	0	0.062	0.031	15.087	0.082	0.082	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.809	0.903	17.293	0.286	0.286	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.020	0.003	18.378	0.029	0.029	0.000	0.000	0.000	0.000
102	A	103	THR	0	0.027	-0.002	23.160	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	104	HIS	0	-0.037	-0.035	26.756	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.015	-0.001	23.541	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.044	0.008	26.893	0.016	0.016	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.016	0.003	24.033	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.089	-0.059	26.359	0.025	0.025	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.028	-0.042	25.634	0.026	0.026	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.031	-0.068	22.692	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.077	-0.035	23.607	0.043	0.043	0.000	0.000	0.000	0.000
111	A	112	CYM	-1	-0.781	-0.841	22.703	-0.374	-0.374	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.027	-0.011	21.302	0.025	0.025	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.082	0.014	21.935	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.010	0.003	20.649	0.023	0.023	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.035	-0.007	22.729	0.026	0.026	0.000	0.000	0.000	0.000
116	A	117	GLY	0	-0.011	-0.017	24.587	0.013	0.013	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.001	-0.001	21.647	0.016	0.016	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.049	-0.012	16.741	0.007	0.007	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.793	-0.898	17.558	-0.287	-0.287	0.000	0.000	0.000	0.000
120	A	121	DAR	1	0.814	0.910	13.338	0.467	0.467	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.002	-0.009	18.014	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.043	-0.019	15.088	-0.059	-0.059	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.685	-0.796	18.096	-0.408	-0.408	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.023	-0.024	17.999	-0.071	-0.071	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.040	-0.027	18.809	0.061	0.061	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.778	-0.820	20.548	-0.455	-0.455	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.051	0.018	19.357	0.050	0.050	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.021	0.013	23.430	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.013	-0.026	23.613	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.925	0.972	27.324	0.209	0.209	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.858	-0.896	27.858	-0.169	-0.169	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.024	0.021	21.656	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.020	-0.020	21.307	0.043	0.043	0.000	0.000	0.000	0.000
134	A	135	TRP	0	0.017	0.014	18.654	-0.036	-0.036	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.751	-0.856	17.094	-0.308	-0.308	0.000	0.000	0.000	0.000
136	A	137	TYR	0	0.057	0.039	11.044	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.027	-0.021	13.255	0.058	0.058	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.035	0.032	12.498	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	140	GLN	0	-0.008	-0.020	8.555	0.077	0.077	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.806	-0.893	12.516	0.307	0.307	0.000	0.000	0.000	0.000
141	A	142	GLN	0	-0.027	-0.016	13.400	0.088	0.088	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.081	-0.042	14.447	0.096	0.096	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.023	-0.008	11.898	0.023	0.023	0.000	0.000	0.000	0.000
144	A	145	DLY	1	0.822	0.890	11.951	-0.489	-0.489	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.037	0.029	13.461	0.019	0.019	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.019	0.009	14.305	0.014	0.014	0.000	0.000	0.000	0.000
147	A	148	GLY	0	-0.017	-0.016	17.093	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.844	0.912	16.958	0.226	0.226	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.005	0.001	17.875	0.016	0.016	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.020	0.000	20.193	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.029	0.018	21.764	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.881	-0.910	22.794	-0.132	-0.132	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.075	0.023	22.973	-0.029	-0.029	0.000	0.000	0.000	0.000
154	A	155	TRP	0	-0.040	-0.016	25.081	0.026	0.026	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.026	-0.008	27.795	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.006	-0.019	28.777	0.015	0.015	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.018	0.009	32.146	0.008	0.008	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.004	-0.010	34.260	0.012	0.012	0.000	0.000	0.000	0.000
159	A	160	ASN	0	-0.046	-0.019	33.714	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.886	0.941	33.171	0.128	0.128	0.000	0.000	0.000	0.000
161	A	162	LYS	1	1.010	1.005	29.305	0.104	0.104	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.795	0.890	26.606	0.158	0.158	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)