FMO DATABASE

FMODB ID: JQGV9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1552857.388768
FMO2-HF: Nuclear repulsion	1488940.098956
FMO2-HF: Total energy	-63917.289812
FMO2-MP2: Total energy	-64098.467762

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.
-1.911	0.684	0.152	-1.378	-1.368	0.004

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 : 0.025 / q_NPA : 0.017

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	0.042	0.010	3.800	-0.243	1.667	-0.014	-1.054	-0.841	0.006
4	A	164	ASN	0	-0.019	-0.021	6.830	-0.081	-0.081	0.000	0.000	0.000	0.000
5	A	165	SER	0	-0.028	0.001	8.758	0.264	0.264	0.000	0.000	0.000	0.000
6	A	166	ILE	0	0.017	0.007	11.742	-0.170	-0.170	0.000	0.000	0.000	0.000
7	A	167	ASH	0	-0.077	-0.068	14.423	0.109	0.109	0.000	0.000	0.000	0.000
8	A	168	VAL	0	0.008	-0.002	17.461	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	169	GLU	-1	-0.849	-0.872	20.560	-0.297	-0.297	0.000	0.000	0.000	0.000
10	A	170	ILE	0	-0.018	-0.029	23.508	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	171	ASN	0	0.026	0.040	26.488	0.022	0.022	0.000	0.000	0.000	0.000
12	A	172	MET	0	-0.017	-0.006	29.660	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	173	TYR	0	0.032	0.043	33.196	0.010	0.010	0.000	0.000	0.000	0.000
14	A	174	PRO	0	-0.023	0.000	36.721	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	175	VAL	0	0.023	-0.010	35.809	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	176	ASN	0	-0.102	-0.086	39.100	0.009	0.009	0.000	0.000	0.000	0.000
17	A	177	LYS	1	0.863	0.942	39.841	0.093	0.093	0.000	0.000	0.000	0.000
18	A	178	THR	0	0.060	0.027	38.246	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	179	SER	0	-0.012	0.000	37.549	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	180	CYS	0	-0.072	-0.047	30.908	0.002	0.002	0.000	0.000	0.000	0.000
21	A	181	ASN	0	-0.036	-0.017	35.374	0.012	0.012	0.000	0.000	0.000	0.000
22	A	182	SER	0	0.001	-0.034	28.942	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	183	SER	0	-0.003	0.002	30.635	0.015	0.015	0.000	0.000	0.000	0.000
24	A	184	ILE	0	0.031	0.026	24.365	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	185	GLY	0	0.014	0.002	25.530	0.018	0.018	0.000	0.000	0.000	0.000
26	A	186	SER	0	-0.024	-0.019	23.940	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	187	SER	0	0.002	0.002	24.528	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	188	SER	0	-0.031	0.007	24.753	0.020	0.020	0.000	0.000	0.000	0.000
29	A	189	THR	0	-0.023	-0.019	26.885	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	190	ILE	0	0.057	0.048	27.125	0.010	0.010	0.000	0.000	0.000	0.000
31	A	191	SER	0	-0.014	-0.002	31.087	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	192	THR	0	0.050	0.036	34.745	0.008	0.008	0.000	0.000	0.000	0.000
33	A	193	SER	0	-0.028	-0.024	37.783	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	194	GLU	-1	-0.857	-0.936	39.039	-0.105	-0.105	0.000	0.000	0.000	0.000
35	A	195	LEU	0	0.022	0.003	34.743	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	196	THR	0	-0.016	-0.006	32.822	0.005	0.005	0.000	0.000	0.000	0.000
37	A	197	ILE	0	0.007	0.005	27.708	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	198	THR	0	0.043	0.008	28.401	0.007	0.007	0.000	0.000	0.000	0.000
39	A	199	LEU	0	-0.004	0.012	20.912	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	200	THR	0	-0.027	-0.019	23.415	0.011	0.011	0.000	0.000	0.000	0.000
41	A	201	HIS	0	0.020	-0.021	18.361	-0.050	-0.050	0.000	0.000	0.000	0.000
42	A	202	GLU	-1	-0.889	-0.941	18.539	-0.335	-0.335	0.000	0.000	0.000	0.000
43	A	203	ASP	-1	-0.847	-0.921	16.018	-0.458	-0.458	0.000	0.000	0.000	0.000
44	A	204	CYS	0	-0.084	0.006	13.121	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	205	THR	0	0.025	0.008	11.399	0.024	0.024	0.000	0.000	0.000	0.000
46	A	206	PRO	0	-0.022	-0.004	11.089	0.097	0.097	0.000	0.000	0.000	0.000
47	A	207	VAL	0	0.006	0.012	13.829	0.010	0.010	0.000	0.000	0.000	0.000
48	A	208	PHE	0	0.043	-0.001	17.610	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	209	ILE	0	-0.065	-0.038	19.338	0.030	0.030	0.000	0.000	0.000	0.000
50	A	210	GLY	0	0.020	0.021	21.899	0.028	0.028	0.000	0.000	0.000	0.000
51	A	211	ASP	-1	-0.887	-0.916	23.237	-0.206	-0.206	0.000	0.000	0.000	0.000
52	A	212	TYR	0	0.028	0.022	23.469	0.012	0.012	0.000	0.000	0.000	0.000
53	A	213	TYR	0	-0.012	-0.045	28.268	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	214	SER	0	-0.044	0.004	31.139	0.014	0.014	0.000	0.000	0.000	0.000
55	A	215	VAL	0	-0.005	-0.015	33.059	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	216	VAL	0	-0.004	0.009	35.643	0.008	0.008	0.000	0.000	0.000	0.000
57	A	217	ASP	-1	-0.852	-0.930	37.959	-0.088	-0.088	0.000	0.000	0.000	0.000
58	A	218	LYS	1	0.834	0.920	40.067	0.085	0.085	0.000	0.000	0.000	0.000
59	A	219	LEU	0	-0.006	0.006	33.531	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	220	ALA	0	0.011	0.011	33.317	0.005	0.005	0.000	0.000	0.000	0.000
61	A	221	THR	0	0.006	-0.005	27.858	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	222	SER	0	-0.016	-0.033	28.082	0.012	0.012	0.000	0.000	0.000	0.000
63	A	223	GLY	0	0.041	0.017	24.192	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	224	PHE	0	-0.003	-0.001	21.979	0.021	0.021	0.000	0.000	0.000	0.000
65	A	225	PHE	0	0.000	0.002	18.392	-0.034	-0.034	0.000	0.000	0.000	0.000
66	A	226	THR	0	0.015	0.005	14.364	0.007	0.007	0.000	0.000	0.000	0.000
67	A	227	ASN	0	-0.006	-0.005	15.982	0.034	0.034	0.000	0.000	0.000	0.000
68	A	228	ASP	-1	-0.786	-0.871	12.295	-0.256	-0.256	0.000	0.000	0.000	0.000
69	A	229	LYS	1	0.825	0.890	11.360	0.102	0.102	0.000	0.000	0.000	0.000
70	A	230	VAL	0	-0.022	-0.003	10.773	0.115	0.115	0.000	0.000	0.000	0.000
71	A	231	HIS	1	0.814	0.898	4.889	0.635	0.635	0.000	0.000	0.000	0.000
72	A	232	GLN	0	0.024	0.018	7.609	0.278	0.278	0.000	0.000	0.000	0.000
73	A	233	ASP	-1	-0.819	-0.878	7.054	-0.766	-0.766	0.000	0.000	0.000	0.000
74	A	234	LEU	0	-0.014	-0.022	4.284	-0.200	-0.127	-0.001	-0.015	-0.057	0.000
75	A	235	THR	0	-0.119	-0.078	8.546	0.086	0.086	0.000	0.000	0.000	0.000
76	A	236	THR	0	-0.034	-0.004	11.793	0.092	0.092	0.000	0.000	0.000	0.000
77	A	237	GLN	0	0.007	-0.008	11.631	-0.221	-0.221	0.000	0.000	0.000	0.000
78	A	239	LYS	1	0.829	0.903	14.800	0.448	0.448	0.000	0.000	0.000	0.000
79	A	240	ILE	0	0.020	0.014	16.846	0.047	0.047	0.000	0.000	0.000	0.000
80	A	241	ASN	0	-0.046	-0.018	19.551	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	242	LEU	0	0.032	0.014	23.327	0.010	0.010	0.000	0.000	0.000	0.000
82	A	243	GLU	-1	-0.928	-0.966	25.512	-0.182	-0.182	0.000	0.000	0.000	0.000
83	A	244	ILE	0	0.013	0.012	28.140	0.006	0.006	0.000	0.000	0.000	0.000
84	A	245	LYS	1	0.907	0.945	31.664	0.138	0.138	0.000	0.000	0.000	0.000
85	A	246	CYS	0	-0.013	-0.003	35.131	0.007	0.007	0.000	0.000	0.000	0.000
86	A	247	ASN	0	0.017	0.025	38.302	0.004	0.004	0.000	0.000	0.000	0.000
87	A	248	SER	0	-0.028	-0.031	41.291	0.003	0.003	0.000	0.000	0.000	0.000
88	A	249	GLY	0	-0.054	-0.023	39.743	0.002	0.002	0.000	0.000	0.000	0.000
89	A	250	ARG	1	0.834	0.909	40.824	0.108	0.108	0.000	0.000	0.000	0.000
90	A	251	GLU	-1	-0.922	-0.963	38.986	-0.128	-0.128	0.000	0.000	0.000	0.000
91	A	252	SER	0	-0.010	0.006	34.073	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	253	ARG	1	0.956	0.974	33.500	0.180	0.180	0.000	0.000	0.000	0.000
93	A	254	GLN	0	0.044	0.029	27.970	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	255	LEU	0	-0.055	-0.026	27.622	0.015	0.015	0.000	0.000	0.000	0.000
95	A	256	THR	0	-0.018	-0.022	26.173	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	257	PRO	0	0.019	0.027	21.562	0.018	0.018	0.000	0.000	0.000	0.000
97	A	258	THR	0	-0.011	-0.023	22.424	0.018	0.018	0.000	0.000	0.000	0.000
98	A	259	THR	0	-0.073	-0.039	18.985	0.024	0.024	0.000	0.000	0.000	0.000
99	A	260	LYS	1	0.963	0.968	18.972	0.332	0.332	0.000	0.000	0.000	0.000
100	A	261	VAL	0	-0.048	-0.015	15.020	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	262	TYR	0	-0.002	0.005	12.428	0.067	0.067	0.000	0.000	0.000	0.000
102	A	263	LEU	0	-0.008	-0.011	7.883	0.070	0.070	0.000	0.000	0.000	0.000
103	A	264	MET	0	-0.076	-0.024	5.836	-0.825	-0.825	0.000	0.000	0.000	0.000
104	A	265	PRO	0	-0.026	-0.017	7.524	0.373	0.373	0.000	0.000	0.000	0.000
105	A	266	HIS	1	0.795	0.878	10.647	1.072	1.072	0.000	0.000	0.000	0.000
106	A	267	SER	0	-0.046	-0.015	13.696	0.067	0.067	0.000	0.000	0.000	0.000
107	A	268	GLU	-1	-0.769	-0.858	16.659	-0.762	-0.762	0.000	0.000	0.000	0.000
108	A	269	THR	0	-0.063	-0.024	19.982	0.038	0.038	0.000	0.000	0.000	0.000
109	A	270	VAL	0	0.052	0.026	23.524	0.003	0.003	0.000	0.000	0.000	0.000
110	A	271	THR	0	-0.031	-0.014	26.026	0.016	0.016	0.000	0.000	0.000	0.000
111	A	272	VAL	0	-0.016	0.000	29.709	0.000	0.000	0.000	0.000	0.000	0.000
112	A	273	VAL	0	0.023	0.008	32.772	0.006	0.006	0.000	0.000	0.000	0.000
113	A	274	GLY	0	0.012	-0.013	36.126	0.006	0.006	0.000	0.000	0.000	0.000
114	A	275	ASP	-1	-0.909	-0.938	37.765	-0.124	-0.124	0.000	0.000	0.000	0.000
115	A	277	LEU	0	0.002	0.007	34.003	0.002	0.002	0.000	0.000	0.000	0.000
116	A	278	SER	0	-0.011	-0.022	37.870	0.001	0.001	0.000	0.000	0.000	0.000
117	A	279	ASN	0	-0.092	-0.054	34.068	0.005	0.005	0.000	0.000	0.000	0.000
118	A	280	LEU	0	0.030	0.018	29.916	0.003	0.003	0.000	0.000	0.000	0.000
119	A	281	ASP	-1	-0.772	-0.865	27.334	-0.212	-0.212	0.000	0.000	0.000	0.000
120	A	282	VAL	0	0.012	-0.001	23.205	0.004	0.004	0.000	0.000	0.000	0.000
121	A	283	TYR	0	0.012	0.001	20.545	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	284	ILE	0	0.010	0.013	16.744	0.018	0.018	0.000	0.000	0.000	0.000
123	A	285	VAL	0	0.003	-0.003	14.267	-0.052	-0.052	0.000	0.000	0.000	0.000
124	A	286	TYR	0	-0.004	-0.031	10.669	0.014	0.014	0.000	0.000	0.000	0.000
125	A	287	ALA	0	0.041	0.004	9.551	-0.095	-0.095	0.000	0.000	0.000	0.000
126	A	288	ASN	0	0.074	0.028	3.043	-0.238	0.374	0.167	-0.309	-0.470	-0.002
127	A	289	THR	0	0.021	0.013	6.523	0.200	0.200	0.000	0.000	0.000	0.000
128	A	290	ASP	-1	-0.941	-0.971	4.972	0.983	0.983	0.000	0.000	0.000	0.000
129	A	291	ALA	0	-0.083	-0.034	5.583	0.296	0.296	0.000	0.000	0.000	0.000
130	A	292	ILE	0	-0.013	-0.004	7.413	0.027	0.027	0.000	0.000	0.000	0.000
131	A	293	TYR	0	0.056	0.016	10.661	-0.174	-0.174	0.000	0.000	0.000	0.000
132	A	294	SER	0	-0.049	-0.036	12.661	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	295	ASP	-1	-0.895	-0.948	7.960	-0.606	-0.606	0.000	0.000	0.000	0.000
134	A	296	MET	0	-0.068	-0.023	9.149	-0.325	-0.325	0.000	0.000	0.000	0.000
135	A	297	ASP	-1	-0.705	-0.814	10.685	-1.411	-1.411	0.000	0.000	0.000	0.000
136	A	298	VAL	0	0.017	-0.008	12.648	0.047	0.047	0.000	0.000	0.000	0.000
137	A	299	VAL	0	-0.042	-0.008	16.326	0.046	0.046	0.000	0.000	0.000	0.000
138	A	300	ALA	0	0.010	0.007	18.631	0.032	0.032	0.000	0.000	0.000	0.000
139	A	301	TYR	0	0.023	0.004	21.152	0.021	0.021	0.000	0.000	0.000	0.000
140	A	302	HIS	1	0.868	0.902	25.212	0.264	0.264	0.000	0.000	0.000	0.000
141	A	303	THR	0	-0.042	-0.007	29.033	0.003	0.003	0.000	0.000	0.000	0.000
142	A	304	SER	0	-0.001	0.004	32.511	0.012	0.012	0.000	0.000	0.000	0.000
143	A	305	TYR	0	-0.031	-0.015	32.581	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	306	ILE	0	-0.006	0.003	27.510	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	307	LEU	0	-0.048	-0.014	31.084	0.014	0.014	0.000	0.000	0.000	0.000
146	A	308	ASN	0	-0.074	-0.039	30.172	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	309	VAL	0	0.025	-0.004	28.125	0.009	0.009	0.000	0.000	0.000	0.000
148	A	310	ASP	-1	-0.861	-0.920	28.203	-0.157	-0.157	0.000	0.000	0.000	0.000
149	A	311	HIS	0	-0.073	-0.052	28.999	0.011	0.011	0.000	0.000	0.000	0.000
150	A	312	ILE	0	-0.008	0.018	30.373	0.011	0.011	0.000	0.000	0.000	0.000
151	A	313	PRO	0	-0.030	-0.011	29.311	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	314	PRO	0	0.025	0.011	25.809	0.000	0.000	0.000	0.000	0.000	0.000
153	A	315	ASN	0	-0.031	-0.024	28.248	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	316	ASP	-1	-0.761	-0.883	29.315	-0.118	-0.118	0.000	0.000	0.000	0.000
155	A	318	GLU	-1	-0.976	-0.967	32.557	-0.093	-0.093	0.000	0.000	0.000	0.000
156	A	319	ARG	1	0.838	0.906	35.266	0.092	0.092	0.000	0.000	0.000	0.000
157	A	320	ASP	-1	-0.970	-0.974	36.923	-0.065	-0.065	0.000	0.000	0.000	0.000

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