FMO DATABASE

FMODB ID: ZV81N

Calculation Name: 3TOW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TOW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H7P6

Base Structure: X-ray

Registration Date: 2023-09-23

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	152
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1455606.696075
FMO2-HF: Nuclear repulsion	1394578.393551
FMO2-HF: Total energy	-61028.302524
FMO2-MP2: Total energy	-61203.688102

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:47:MET)

Summations of interaction energy for fragment #1(A:47:MET)

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.
-6.554	1.026	8.95	-5.577	-10.952	-0.014

Interaction energy analysis for fragmet #1(A:47:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.022

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	49	PRO	0	-0.021	-0.028	3.392	-1.988	1.000	0.011	-1.566	-1.433	0.006
4	A	50	ILE	0	-0.019	0.003	5.336	0.265	0.265	0.000	0.000	0.000	0.000
5	A	51	THR	0	-0.046	-0.047	7.277	0.105	0.105	0.000	0.000	0.000	0.000
6	A	52	GLY	0	0.009	0.006	10.625	0.094	0.094	0.000	0.000	0.000	0.000
7	A	53	VAL	0	-0.016	-0.018	11.216	0.060	0.060	0.000	0.000	0.000	0.000
8	A	54	GLY	0	0.004	0.006	13.483	-0.057	-0.057	0.000	0.000	0.000	0.000
9	A	55	VAL	0	-0.034	-0.016	15.973	0.078	0.078	0.000	0.000	0.000	0.000
10	A	56	VAL	0	0.029	0.020	17.824	-0.049	-0.049	0.000	0.000	0.000	0.000
11	A	57	ALA	0	0.004	0.000	20.346	0.036	0.036	0.000	0.000	0.000	0.000
12	A	58	SER	0	-0.012	-0.001	22.616	0.034	0.034	0.000	0.000	0.000	0.000
13	A	59	ARG	1	1.006	0.986	18.189	-0.448	-0.448	0.000	0.000	0.000	0.000
14	A	60	ASN	0	-0.030	-0.021	18.097	0.039	0.039	0.000	0.000	0.000	0.000
15	A	61	ARG	1	0.888	0.950	20.364	-0.130	-0.130	0.000	0.000	0.000	0.000
16	A	62	ALA	0	0.054	0.044	15.740	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	63	PRO	0	-0.003	0.000	16.472	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	64	THR	0	0.047	0.004	16.064	0.033	0.033	0.000	0.000	0.000	0.000
19	A	65	GLY	0	0.017	0.009	13.184	-0.052	-0.052	0.000	0.000	0.000	0.000
20	A	66	TYR	0	-0.042	-0.017	11.431	-0.099	-0.099	0.000	0.000	0.000	0.000
21	A	67	ASP	-1	-0.870	-0.911	7.525	0.699	0.699	0.000	0.000	0.000	0.000
22	A	68	VAL	0	-0.023	-0.037	10.821	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	69	VAL	0	-0.023	-0.008	9.996	0.111	0.111	0.000	0.000	0.000	0.000
24	A	70	ALA	0	-0.024	-0.031	12.500	-0.087	-0.087	0.000	0.000	0.000	0.000
25	A	71	GLN	0	-0.072	-0.032	13.993	-0.061	-0.061	0.000	0.000	0.000	0.000
26	A	72	THR	0	-0.010	-0.015	12.887	0.147	0.147	0.000	0.000	0.000	0.000
27	A	73	ALA	0	-0.032	-0.017	9.514	0.050	0.050	0.000	0.000	0.000	0.000
28	A	74	ASP	-1	-0.849	-0.914	11.264	0.835	0.835	0.000	0.000	0.000	0.000
29	A	75	GLY	0	0.013	0.012	14.514	-0.109	-0.109	0.000	0.000	0.000	0.000
30	A	76	VAL	0	-0.033	-0.010	16.362	-0.106	-0.106	0.000	0.000	0.000	0.000
31	A	77	ASP	-1	-0.847	-0.927	17.246	0.525	0.525	0.000	0.000	0.000	0.000
32	A	78	ALA	0	0.011	-0.006	15.704	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	79	ASP	-1	-0.806	-0.906	17.668	0.321	0.321	0.000	0.000	0.000	0.000
34	A	80	LEU	0	-0.029	-0.017	16.591	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	81	TRP	0	-0.065	-0.036	20.905	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	82	LYS	1	0.911	0.970	24.581	-0.196	-0.196	0.000	0.000	0.000	0.000
37	A	83	ASP	-1	-0.797	-0.904	27.009	0.205	0.205	0.000	0.000	0.000	0.000
38	A	84	GLY	0	-0.060	-0.051	29.957	0.001	0.001	0.000	0.000	0.000	0.000
39	A	85	LEU	0	0.030	0.013	33.498	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	86	PHE	0	0.001	-0.008	36.958	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	87	LYS	1	0.883	0.951	34.241	-0.128	-0.128	0.000	0.000	0.000	0.000
42	A	88	SER	0	0.041	0.018	34.037	0.006	0.006	0.000	0.000	0.000	0.000
43	A	89	LYS	1	0.952	0.993	25.926	-0.266	-0.266	0.000	0.000	0.000	0.000
44	A	90	VAL	0	-0.060	-0.023	26.672	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	91	THR	0	-0.008	-0.001	23.181	0.005	0.005	0.000	0.000	0.000	0.000
46	A	92	ARG	1	0.779	0.880	21.155	-0.217	-0.217	0.000	0.000	0.000	0.000
47	A	93	TYR	0	0.004	0.008	16.706	0.019	0.019	0.000	0.000	0.000	0.000
48	A	94	LEU	0	0.004	0.014	12.039	-0.068	-0.068	0.000	0.000	0.000	0.000
49	A	95	CYS	0	-0.046	-0.005	12.764	0.054	0.054	0.000	0.000	0.000	0.000
50	A	96	PHE	0	0.034	0.002	5.815	-0.093	-0.093	0.000	0.000	0.000	0.000
51	A	97	THR	0	0.036	0.031	9.518	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	98	ARG	1	0.894	0.930	2.650	-3.310	-1.383	1.254	-0.784	-2.396	-0.005
53	A	99	SER	0	-0.014	0.009	7.626	-0.290	-0.290	0.000	0.000	0.000	0.000
54	A	100	PHE	0	-0.026	-0.005	8.542	0.069	0.069	0.000	0.000	0.000	0.000
55	A	101	SER	0	0.015	0.017	12.648	0.017	0.017	0.000	0.000	0.000	0.000
56	A	102	LYS	1	0.978	0.965	12.457	1.084	1.084	0.000	0.000	0.000	0.000
57	A	103	GLU	-1	-0.912	-0.949	16.188	-0.384	-0.384	0.000	0.000	0.000	0.000
58	A	104	ASN	0	0.025	0.004	19.292	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	105	SER	0	-0.011	0.008	15.439	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	106	HIS	0	0.057	0.034	16.879	-0.084	-0.084	0.000	0.000	0.000	0.000
61	A	107	LEU	0	-0.061	-0.023	19.287	0.034	0.034	0.000	0.000	0.000	0.000
62	A	108	GLY	0	-0.037	-0.004	15.576	0.030	0.030	0.000	0.000	0.000	0.000
63	A	109	ASN	0	-0.004	-0.006	15.177	0.000	0.000	0.000	0.000	0.000	0.000
64	A	110	VAL	0	-0.009	-0.009	10.224	-0.093	-0.093	0.000	0.000	0.000	0.000
65	A	111	LEU	0	-0.018	0.002	9.357	0.170	0.170	0.000	0.000	0.000	0.000
66	A	112	VAL	0	0.000	-0.022	10.342	-0.145	-0.145	0.000	0.000	0.000	0.000
67	A	113	ASP	-1	-0.840	-0.931	12.644	0.032	0.032	0.000	0.000	0.000	0.000
68	A	114	MET	0	-0.060	-0.023	12.342	0.039	0.039	0.000	0.000	0.000	0.000
69	A	115	LYS	1	0.958	0.988	15.636	0.010	0.010	0.000	0.000	0.000	0.000
70	A	116	LEU	0	0.004	0.015	19.142	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	117	ILE	0	-0.033	-0.018	21.370	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	118	ASP	-1	-0.840	-0.921	24.943	0.122	0.122	0.000	0.000	0.000	0.000
73	A	119	ILE	0	-0.039	-0.033	27.630	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	120	LYS	1	0.932	0.965	29.417	-0.070	-0.070	0.000	0.000	0.000	0.000
75	A	121	ASP	-1	-0.847	-0.903	28.183	0.056	0.056	0.000	0.000	0.000	0.000
76	A	122	THR	0	0.003	-0.009	29.198	0.000	0.000	0.000	0.000	0.000	0.000
77	A	123	LEU	0	-0.022	-0.005	23.406	0.009	0.009	0.000	0.000	0.000	0.000
78	A	124	PRO	0	-0.018	-0.001	22.858	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	125	VAL	0	0.072	0.020	24.291	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	126	GLY	0	-0.020	-0.018	22.013	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	127	PHE	0	-0.040	-0.012	17.850	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	128	ILE	0	0.038	0.017	18.513	0.006	0.006	0.000	0.000	0.000	0.000
83	A	129	PRO	0	-0.022	-0.014	20.244	0.021	0.021	0.000	0.000	0.000	0.000
84	A	130	ILE	0	0.033	0.010	16.345	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	131	GLN	0	-0.052	-0.036	20.877	0.030	0.030	0.000	0.000	0.000	0.000
86	A	132	GLU	-1	-0.926	-0.957	23.567	0.030	0.030	0.000	0.000	0.000	0.000
87	A	133	THR	0	-0.073	-0.046	22.187	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	134	VAL	0	0.004	-0.001	18.632	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	135	ASP	-1	-0.789	-0.910	21.918	0.147	0.147	0.000	0.000	0.000	0.000
90	A	136	THR	0	-0.030	-0.022	23.684	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	137	GLN	0	0.016	0.030	25.507	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	138	GLU	-1	-0.909	-0.939	26.894	0.087	0.087	0.000	0.000	0.000	0.000
93	A	139	VAL	0	-0.019	-0.003	26.445	0.006	0.006	0.000	0.000	0.000	0.000
94	A	140	ALA	0	0.032	0.024	22.558	0.019	0.019	0.000	0.000	0.000	0.000
95	A	141	PHE	0	0.031	0.002	20.003	0.024	0.024	0.000	0.000	0.000	0.000
96	A	142	ARG	1	0.956	0.977	25.775	-0.155	-0.155	0.000	0.000	0.000	0.000
97	A	143	LYS	1	0.929	0.965	27.443	-0.133	-0.133	0.000	0.000	0.000	0.000
98	A	144	LYS	1	0.898	0.941	24.324	-0.166	-0.166	0.000	0.000	0.000	0.000
99	A	145	ARG	1	0.951	0.971	23.728	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	146	LEU	0	0.027	0.026	16.062	0.002	0.002	0.000	0.000	0.000	0.000
101	A	147	CYS	0	-0.059	-0.026	19.552	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	148	ILE	0	0.035	0.017	14.764	0.036	0.036	0.000	0.000	0.000	0.000
103	A	149	LYS	1	0.956	0.998	15.709	0.243	0.243	0.000	0.000	0.000	0.000
104	A	150	PHE	0	0.033	0.012	12.646	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	151	ILE	0	-0.047	-0.019	15.287	0.081	0.081	0.000	0.000	0.000	0.000
106	A	152	PRO	0	0.087	0.041	15.573	-0.092	-0.092	0.000	0.000	0.000	0.000
107	A	153	ARG	1	0.941	0.961	10.155	1.694	1.694	0.000	0.000	0.000	0.000
108	A	154	ASP	-1	-0.816	-0.920	14.621	-0.926	-0.926	0.000	0.000	0.000	0.000
109	A	155	SER	0	-0.103	-0.047	17.236	0.069	0.069	0.000	0.000	0.000	0.000
110	A	156	THR	0	-0.031	-0.011	13.345	0.102	0.102	0.000	0.000	0.000	0.000
111	A	157	GLU	-1	-0.880	-0.936	13.145	-0.800	-0.800	0.000	0.000	0.000	0.000
112	A	158	ALA	0	-0.034	-0.016	9.603	-0.330	-0.330	0.000	0.000	0.000	0.000
113	A	159	ALA	0	0.008	0.012	8.313	0.288	0.288	0.000	0.000	0.000	0.000
114	A	160	ILE	0	-0.015	-0.008	7.201	-0.221	-0.221	0.000	0.000	0.000	0.000
115	A	161	CYS	0	-0.012	0.009	2.327	0.590	0.221	4.665	-1.286	-3.009	-0.007
116	A	162	ASP	-1	-0.796	-0.890	2.777	4.114	5.823	2.879	-1.628	-2.959	-0.009
117	A	163	ILE	0	0.006	0.007	4.972	-1.396	-1.310	0.003	-0.048	-0.041	0.000
118	A	164	ARG	1	0.948	0.984	5.273	-2.537	-2.537	0.000	0.000	0.000	0.000
119	A	165	ILE	0	0.002	0.003	9.204	-0.299	-0.299	0.000	0.000	0.000	0.000
120	A	166	MET	0	0.006	0.001	11.996	0.165	0.165	0.000	0.000	0.000	0.000
121	A	167	GLY	0	0.065	0.030	14.652	-0.084	-0.084	0.000	0.000	0.000	0.000
122	A	168	ARG	1	0.906	0.938	17.824	-0.300	-0.300	0.000	0.000	0.000	0.000
123	A	169	THR	0	-0.066	-0.024	19.888	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	170	LYS	1	0.869	0.938	15.938	-0.637	-0.637	0.000	0.000	0.000	0.000
125	A	171	GLN	0	0.026	0.025	14.111	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	172	ALA	0	-0.052	-0.012	9.463	0.080	0.080	0.000	0.000	0.000	0.000
127	A	173	PRO	0	-0.004	-0.019	7.148	-0.118	-0.118	0.000	0.000	0.000	0.000
128	A	174	PRO	0	0.058	0.014	9.755	0.005	0.005	0.000	0.000	0.000	0.000
129	A	175	GLN	0	-0.029	-0.009	6.819	0.069	0.069	0.000	0.000	0.000	0.000
130	A	176	TYR	0	-0.123	-0.081	3.986	-0.746	-0.457	0.001	-0.072	-0.218	0.000
131	A	177	THR	0	0.020	0.022	9.238	-0.156	-0.156	0.000	0.000	0.000	0.000
132	A	178	PHE	0	-0.015	0.001	12.461	0.084	0.084	0.000	0.000	0.000	0.000
133	A	179	ILE	0	0.013	-0.014	14.454	-0.084	-0.084	0.000	0.000	0.000	0.000
134	A	180	GLY	0	-0.012	-0.004	16.936	-0.061	-0.061	0.000	0.000	0.000	0.000
135	A	181	GLU	-1	-0.876	-0.942	18.100	0.389	0.389	0.000	0.000	0.000	0.000
136	A	182	LEU	0	-0.027	-0.019	19.617	-0.053	-0.053	0.000	0.000	0.000	0.000
137	A	183	ASN	0	-0.060	-0.045	21.157	0.005	0.005	0.000	0.000	0.000	0.000
138	A	184	SER	0	0.007	0.019	22.853	0.009	0.009	0.000	0.000	0.000	0.000
139	A	185	MET	0	-0.021	0.005	17.651	0.064	0.064	0.000	0.000	0.000	0.000
140	A	186	GLY	0	0.000	-0.001	16.637	-0.051	-0.051	0.000	0.000	0.000	0.000
141	A	187	ILE	0	0.021	-0.003	13.424	0.123	0.123	0.000	0.000	0.000	0.000
142	A	188	TRP	0	0.033	0.010	10.342	-0.127	-0.127	0.000	0.000	0.000	0.000
143	A	189	TYR	0	0.019	0.012	8.543	0.263	0.263	0.000	0.000	0.000	0.000
144	A	190	ARG	1	0.958	0.987	2.917	-1.950	-1.161	0.139	-0.167	-0.762	0.001
145	A	191	MET	0	0.030	0.025	6.343	0.035	0.035	0.000	0.000	0.000	0.000
146	A	192	GLY	0	-0.005	-0.005	4.629	-0.090	-0.001	-0.001	-0.024	-0.065	0.000
147	A	193	HIS	0	-0.009	-0.039	5.370	0.362	0.434	-0.001	-0.002	-0.069	0.000
148	A	194	HIS	0	0.058	0.031	7.443	-0.423	-0.423	0.000	0.000	0.000	0.000
149	A	195	HIS	0	0.033	0.021	7.635	-0.464	-0.464	0.000	0.000	0.000	0.000
150	A	196	HIS	0	-0.123	-0.072	8.798	-0.043	-0.043	0.000	0.000	0.000	0.000
151	A	197	HIS	0	-0.035	-0.011	10.852	0.181	0.181	0.000	0.000	0.000	0.000
152	A	198	HIS	0	-0.015	0.008	6.302	0.014	0.014	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:47:MET)