FMO DATABASE

FMODB ID: NNQLQ

Calculation Name: 3ON9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ON9

Chain ID: A

ChEMBL ID:

UniProt ID: Q7TDW8

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	157
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1552554.533613
FMO2-HF: Nuclear repulsion	1488637.676513
FMO2-HF: Total energy	-63916.8571
FMO2-MP2: Total energy	-64098.021734

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:161:GLY)

Summations of interaction energy for fragment #1(A:161:GLY)

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.
-1.397	1.084	0.495	-1.453	-1.522	0.003

Interaction energy analysis for fragmet #1(A:161:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.018

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	163	PHE	0	0.043	0.015	3.800	-0.219	1.693	-0.014	-1.054	-0.844	0.005
4	A	164	ASN	0	0.002	-0.008	6.839	-0.016	-0.016	0.000	0.000	0.000	0.000
5	A	165	SER	0	-0.017	0.014	8.762	0.241	0.241	0.000	0.000	0.000	0.000
6	A	166	ILE	0	0.019	0.004	11.749	-0.173	-0.173	0.000	0.000	0.000	0.000
7	A	167	ASH	0	-0.080	-0.068	14.432	0.112	0.112	0.000	0.000	0.000	0.000
8	A	168	VAL	0	0.006	-0.004	17.471	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	169	GLU	-1	-0.850	-0.874	20.570	-0.307	-0.307	0.000	0.000	0.000	0.000
10	A	170	ILE	0	-0.021	-0.027	23.520	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	171	ASN	0	0.043	0.041	26.708	0.021	0.021	0.000	0.000	0.000	0.000
12	A	172	MET	0	-0.017	-0.009	29.673	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	173	TYR	0	0.021	0.036	33.209	0.010	0.010	0.000	0.000	0.000	0.000
14	A	174	PRO	0	-0.015	0.001	36.734	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	175	VAL	0	0.028	-0.005	35.840	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	176	ASN	0	-0.112	-0.081	39.111	0.009	0.009	0.000	0.000	0.000	0.000
17	A	177	LYS	1	0.869	0.939	39.822	0.094	0.094	0.000	0.000	0.000	0.000
18	A	178	THR	0	0.063	0.030	38.242	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	179	SER	0	-0.022	-0.004	37.557	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	180	CYS	0	-0.091	-0.065	30.914	0.002	0.002	0.000	0.000	0.000	0.000
21	A	181	ASN	0	-0.032	-0.017	35.381	0.010	0.010	0.000	0.000	0.000	0.000
22	A	182	SER	0	0.002	-0.034	28.952	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	183	SER	0	-0.037	-0.011	30.613	0.011	0.011	0.000	0.000	0.000	0.000
24	A	184	ILE	0	0.076	0.045	24.331	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	185	GLY	0	0.017	0.003	25.537	0.018	0.018	0.000	0.000	0.000	0.000
26	A	186	SER	0	-0.033	-0.023	23.941	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	187	SER	0	-0.025	-0.009	24.525	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	188	SER	0	0.002	0.019	24.699	0.020	0.020	0.000	0.000	0.000	0.000
29	A	189	THR	0	-0.030	-0.020	26.885	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	190	ILE	0	0.069	0.052	27.126	0.010	0.010	0.000	0.000	0.000	0.000
31	A	191	SER	0	-0.023	-0.005	31.095	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	192	THR	0	0.054	0.036	34.753	0.008	0.008	0.000	0.000	0.000	0.000
33	A	193	SER	0	-0.031	-0.025	37.792	0.000	0.000	0.000	0.000	0.000	0.000
34	A	194	GLU	-1	-0.868	-0.946	39.091	-0.106	-0.106	0.000	0.000	0.000	0.000
35	A	195	LEU	0	0.019	0.001	34.916	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	196	THR	0	-0.017	-0.010	32.705	0.006	0.006	0.000	0.000	0.000	0.000
37	A	197	ILE	0	0.001	0.003	27.640	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	198	THR	0	0.044	0.009	28.258	0.007	0.007	0.000	0.000	0.000	0.000
39	A	199	LEU	0	0.003	0.014	20.865	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	200	THR	0	-0.033	-0.024	23.415	0.012	0.012	0.000	0.000	0.000	0.000
41	A	201	HIS	0	0.016	-0.020	18.338	-0.050	-0.050	0.000	0.000	0.000	0.000
42	A	202	GLU	-1	-0.902	-0.940	18.535	-0.313	-0.313	0.000	0.000	0.000	0.000
43	A	203	ASP	-1	-0.815	-0.903	16.060	-0.444	-0.444	0.000	0.000	0.000	0.000
44	A	204	CYS	0	-0.062	0.019	13.092	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	205	THR	0	0.025	0.009	11.376	0.018	0.018	0.000	0.000	0.000	0.000
46	A	206	PRO	0	-0.017	-0.004	11.151	0.098	0.098	0.000	0.000	0.000	0.000
47	A	207	VAL	0	0.002	0.009	13.831	0.007	0.007	0.000	0.000	0.000	0.000
48	A	208	PHE	0	0.043	-0.002	17.613	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	209	ILE	0	-0.063	-0.034	19.234	0.030	0.030	0.000	0.000	0.000	0.000
50	A	210	GLY	0	0.019	0.020	21.902	0.027	0.027	0.000	0.000	0.000	0.000
51	A	211	ASP	-1	-0.879	-0.913	23.244	-0.206	-0.206	0.000	0.000	0.000	0.000
52	A	212	TYR	0	0.015	0.016	23.375	0.012	0.012	0.000	0.000	0.000	0.000
53	A	213	TYR	0	-0.022	-0.048	28.276	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	214	SER	0	-0.038	0.006	31.149	0.013	0.013	0.000	0.000	0.000	0.000
55	A	215	VAL	0	-0.003	-0.015	33.069	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	216	VAL	0	-0.013	0.003	35.651	0.008	0.008	0.000	0.000	0.000	0.000
57	A	217	ASP	-1	-0.940	-0.977	37.970	-0.089	-0.089	0.000	0.000	0.000	0.000
58	A	218	LYS	1	0.930	0.973	40.079	0.086	0.086	0.000	0.000	0.000	0.000
59	A	219	LEU	0	-0.003	0.007	33.505	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	220	ALA	0	0.012	0.010	33.345	0.005	0.005	0.000	0.000	0.000	0.000
61	A	221	THR	0	-0.002	-0.004	27.843	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	222	SER	0	-0.025	-0.034	28.105	0.012	0.012	0.000	0.000	0.000	0.000
63	A	223	GLY	0	0.048	0.018	24.203	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	224	PHE	0	0.005	0.004	21.921	0.022	0.022	0.000	0.000	0.000	0.000
65	A	225	PHE	0	-0.004	0.000	18.313	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	226	THR	0	0.008	0.001	14.380	0.007	0.007	0.000	0.000	0.000	0.000
67	A	227	ASN	0	0.001	-0.004	15.489	0.038	0.038	0.000	0.000	0.000	0.000
68	A	228	ASP	-1	-0.849	-0.924	12.129	-0.280	-0.280	0.000	0.000	0.000	0.000
69	A	229	LYS	1	0.861	0.934	11.360	0.082	0.082	0.000	0.000	0.000	0.000
70	A	230	VAL	0	-0.024	-0.008	10.790	0.121	0.121	0.000	0.000	0.000	0.000
71	A	231	HIS	1	0.812	0.885	4.739	0.639	0.698	-0.001	-0.007	-0.051	0.000
72	A	232	GLN	0	0.018	0.014	7.613	0.273	0.273	0.000	0.000	0.000	0.000
73	A	233	ASP	-1	-0.812	-0.887	7.049	-0.708	-0.708	0.000	0.000	0.000	0.000
74	A	234	LEU	0	-0.027	-0.026	4.191	-0.253	-0.175	-0.001	-0.017	-0.059	0.000
75	A	235	THR	0	-0.119	-0.063	8.535	0.078	0.078	0.000	0.000	0.000	0.000
76	A	236	THR	0	-0.032	-0.008	11.798	0.067	0.067	0.000	0.000	0.000	0.000
77	A	237	GLN	0	-0.010	-0.012	11.915	-0.205	-0.205	0.000	0.000	0.000	0.000
78	A	239	LYS	1	0.802	0.870	14.792	0.450	0.450	0.000	0.000	0.000	0.000
79	A	240	ILE	0	0.028	0.019	16.926	0.045	0.045	0.000	0.000	0.000	0.000
80	A	241	ASN	0	-0.022	0.005	19.551	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	242	LEU	0	0.035	0.012	23.327	0.010	0.010	0.000	0.000	0.000	0.000
82	A	243	GLU	-1	-0.945	-0.975	25.512	-0.181	-0.181	0.000	0.000	0.000	0.000
83	A	244	ILE	0	0.014	0.016	28.221	0.006	0.006	0.000	0.000	0.000	0.000
84	A	245	LYS	1	0.914	0.956	31.664	0.137	0.137	0.000	0.000	0.000	0.000
85	A	246	CYS	0	-0.015	-0.002	35.131	0.007	0.007	0.000	0.000	0.000	0.000
86	A	247	ASN	0	0.019	0.005	38.302	0.006	0.006	0.000	0.000	0.000	0.000
87	A	248	SER	0	-0.038	-0.025	41.291	0.003	0.003	0.000	0.000	0.000	0.000
88	A	249	GLY	0	-0.043	-0.017	39.743	0.002	0.002	0.000	0.000	0.000	0.000
89	A	250	ARG	1	0.924	0.956	40.824	0.103	0.103	0.000	0.000	0.000	0.000
90	A	251	GLU	-1	-0.919	-0.960	38.810	-0.129	-0.129	0.000	0.000	0.000	0.000
91	A	252	SER	0	-0.033	-0.006	34.030	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	253	ARG	1	0.993	0.998	33.656	0.182	0.182	0.000	0.000	0.000	0.000
93	A	254	GLN	0	0.042	0.025	28.337	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	255	LEU	0	-0.055	-0.025	27.677	0.015	0.015	0.000	0.000	0.000	0.000
95	A	256	THR	0	-0.031	-0.023	26.231	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	257	PRO	0	0.020	0.020	21.779	0.017	0.017	0.000	0.000	0.000	0.000
97	A	258	THR	0	-0.010	-0.024	22.642	0.015	0.015	0.000	0.000	0.000	0.000
98	A	259	THR	0	-0.039	-0.014	18.802	0.018	0.018	0.000	0.000	0.000	0.000
99	A	260	LYS	1	0.936	0.957	19.079	0.340	0.340	0.000	0.000	0.000	0.000
100	A	261	VAL	0	-0.036	-0.011	15.057	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	262	TYR	0	0.000	0.004	12.492	0.059	0.059	0.000	0.000	0.000	0.000
102	A	263	LEU	0	-0.001	-0.008	7.939	0.068	0.068	0.000	0.000	0.000	0.000
103	A	264	MET	0	-0.079	-0.026	5.936	-0.782	-0.782	0.000	0.000	0.000	0.000
104	A	265	PRO	0	-0.030	-0.021	7.456	0.386	0.386	0.000	0.000	0.000	0.000
105	A	266	HIS	1	0.791	0.878	10.549	1.118	1.118	0.000	0.000	0.000	0.000
106	A	267	SER	0	-0.036	-0.007	13.621	0.062	0.062	0.000	0.000	0.000	0.000
107	A	268	GLU	-1	-0.784	-0.886	16.715	-0.738	-0.738	0.000	0.000	0.000	0.000
108	A	269	THR	0	-0.072	-0.031	19.982	0.039	0.039	0.000	0.000	0.000	0.000
109	A	270	VAL	0	0.069	0.032	23.549	0.003	0.003	0.000	0.000	0.000	0.000
110	A	271	THR	0	-0.035	-0.018	26.026	0.016	0.016	0.000	0.000	0.000	0.000
111	A	272	VAL	0	-0.025	-0.002	29.709	0.000	0.000	0.000	0.000	0.000	0.000
112	A	273	VAL	0	0.016	0.002	32.772	0.006	0.006	0.000	0.000	0.000	0.000
113	A	274	GLY	0	0.004	-0.021	36.126	0.006	0.006	0.000	0.000	0.000	0.000
114	A	275	ASP	-1	-0.981	-0.979	37.765	-0.124	-0.124	0.000	0.000	0.000	0.000
115	A	277	LEU	0	-0.004	0.003	33.990	0.002	0.002	0.000	0.000	0.000	0.000
116	A	278	SER	0	-0.011	-0.022	37.874	0.001	0.001	0.000	0.000	0.000	0.000
117	A	279	ASN	0	-0.089	-0.049	34.066	0.005	0.005	0.000	0.000	0.000	0.000
118	A	280	LEU	0	0.030	0.020	29.868	0.004	0.004	0.000	0.000	0.000	0.000
119	A	281	ASP	-1	-0.781	-0.870	27.384	-0.216	-0.216	0.000	0.000	0.000	0.000
120	A	282	VAL	0	0.015	0.001	23.192	0.005	0.005	0.000	0.000	0.000	0.000
121	A	283	TYR	0	0.022	0.003	20.570	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	284	ILE	0	0.008	0.013	16.710	0.019	0.019	0.000	0.000	0.000	0.000
123	A	285	VAL	0	0.009	-0.001	14.273	-0.054	-0.054	0.000	0.000	0.000	0.000
124	A	286	TYR	0	-0.008	-0.022	10.674	0.013	0.013	0.000	0.000	0.000	0.000
125	A	287	ALA	0	0.054	0.010	9.538	-0.106	-0.106	0.000	0.000	0.000	0.000
126	A	288	ASN	0	0.066	0.036	2.725	0.226	0.658	0.511	-0.375	-0.568	-0.002
127	A	289	THR	0	0.025	0.003	6.533	0.197	0.197	0.000	0.000	0.000	0.000
128	A	290	ASP	-1	-0.952	-0.966	4.947	1.162	1.162	0.000	0.000	0.000	0.000
129	A	291	ALA	0	-0.095	-0.045	5.622	0.259	0.259	0.000	0.000	0.000	0.000
130	A	292	ILE	0	-0.006	-0.004	7.423	0.059	0.059	0.000	0.000	0.000	0.000
131	A	293	TYR	0	0.062	0.019	10.632	-0.174	-0.174	0.000	0.000	0.000	0.000
132	A	294	SER	0	-0.044	-0.037	13.208	-0.044	-0.044	0.000	0.000	0.000	0.000
133	A	295	ASP	-1	-0.908	-0.946	7.903	-0.786	-0.786	0.000	0.000	0.000	0.000
134	A	296	MET	0	-0.088	-0.030	9.177	-0.322	-0.322	0.000	0.000	0.000	0.000
135	A	297	ASP	-1	-0.709	-0.813	10.800	-1.444	-1.444	0.000	0.000	0.000	0.000
136	A	298	VAL	0	0.007	-0.014	12.706	0.049	0.049	0.000	0.000	0.000	0.000
137	A	299	VAL	0	-0.029	0.003	16.425	0.042	0.042	0.000	0.000	0.000	0.000
138	A	300	ALA	0	0.009	0.004	18.702	0.034	0.034	0.000	0.000	0.000	0.000
139	A	301	TYR	0	0.026	0.002	21.251	0.021	0.021	0.000	0.000	0.000	0.000
140	A	302	HIS	1	0.845	0.895	25.449	0.266	0.266	0.000	0.000	0.000	0.000
141	A	303	THR	0	-0.047	-0.010	29.098	0.002	0.002	0.000	0.000	0.000	0.000
142	A	304	SER	0	0.016	0.012	32.581	0.011	0.011	0.000	0.000	0.000	0.000
143	A	305	TYR	0	-0.039	-0.021	32.639	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	306	ILE	0	-0.001	0.002	27.642	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	307	LEU	0	-0.050	-0.016	31.101	0.014	0.014	0.000	0.000	0.000	0.000
146	A	308	ASN	0	-0.002	0.003	30.186	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	309	VAL	0	0.010	-0.008	28.160	0.010	0.010	0.000	0.000	0.000	0.000
148	A	310	ASP	-1	-0.905	-0.948	28.101	-0.165	-0.165	0.000	0.000	0.000	0.000
149	A	311	HIS	0	-0.084	-0.058	29.017	0.010	0.010	0.000	0.000	0.000	0.000
150	A	312	ILE	0	-0.012	0.017	30.375	0.012	0.012	0.000	0.000	0.000	0.000
151	A	313	PRO	0	-0.027	-0.008	29.345	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	314	PRO	0	0.031	0.014	25.831	0.000	0.000	0.000	0.000	0.000	0.000
153	A	315	ASN	0	-0.041	-0.031	28.257	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	316	ASP	-1	-0.763	-0.880	29.318	-0.119	-0.119	0.000	0.000	0.000	0.000
155	A	318	GLU	-1	-0.973	-0.960	32.057	-0.092	-0.092	0.000	0.000	0.000	0.000
156	A	319	ARG	1	0.877	0.930	35.272	0.089	0.089	0.000	0.000	0.000	0.000
157	A	320	ASP	-1	-0.976	-0.976	36.762	-0.066	-0.066	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:161:GLY)