FMO DATABASE

FMODB ID: LJKJ9

Calculation Name: 3O6Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3O6Q

Chain ID: A

ChEMBL ID:

UniProt ID: O34853

Base Structure: X-ray

Registration Date: 2023-06-20

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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1404952.487146
FMO2-HF: Nuclear repulsion	1345029.145229
FMO2-HF: Total energy	-59923.341917
FMO2-MP2: Total energy	-60097.822948

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:97:THR)

Summations of interaction energy for fragment #1(A:97:THR)

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.
-4.833	-0.618	0.5	-1.765	-2.95	0.002

Interaction energy analysis for fragmet #1(A:97:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.044

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	99	THR	0	-0.031	-0.026	2.499	0.253	3.371	0.460	-1.343	-2.235	-0.002
4	A	100	ARG	1	0.723	0.821	3.253	-4.501	-3.404	0.040	-0.422	-0.715	0.004
5	A	101	GLU	-1	-0.783	-0.880	5.022	-0.344	-0.344	0.000	0.000	0.000	0.000
6	A	102	ILE	0	0.061	0.042	6.876	0.021	0.021	0.000	0.000	0.000	0.000
7	A	103	LEU	0	-0.029	0.003	7.843	-0.077	-0.077	0.000	0.000	0.000	0.000
8	A	104	GLU	-1	-0.812	-0.892	9.341	1.322	1.322	0.000	0.000	0.000	0.000
9	A	105	GLU	-1	-0.915	-0.949	10.992	-0.491	-0.491	0.000	0.000	0.000	0.000
10	A	106	ASN	0	-0.079	-0.053	11.829	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	107	ASN	0	-0.029	-0.020	13.608	-0.051	-0.051	0.000	0.000	0.000	0.000
12	A	108	GLU	-1	-0.900	-0.957	15.187	0.025	0.025	0.000	0.000	0.000	0.000
13	A	109	MET	0	0.089	0.046	16.861	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	110	LEU	0	-0.058	-0.029	17.308	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	111	HIS	0	-0.030	-0.016	18.571	-0.044	-0.044	0.000	0.000	0.000	0.000
16	A	112	MET	0	-0.037	0.004	20.507	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	113	TYR	0	0.004	-0.033	22.028	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	114	LEU	0	-0.012	0.011	24.096	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	115	ASN	0	-0.006	-0.018	24.562	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	116	ARG	1	0.830	0.913	25.131	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	117	LEU	0	0.034	0.025	28.528	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	118	LYS	1	0.844	0.905	28.170	-0.130	-0.130	0.000	0.000	0.000	0.000
23	A	119	THR	0	-0.020	-0.011	31.139	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	120	TYR	0	0.043	0.021	32.981	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	121	GLN	0	-0.023	-0.014	34.498	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	122	TYR	0	0.013	0.005	35.872	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	123	LEU	0	-0.013	-0.010	36.738	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	124	LEU	0	0.006	0.021	38.147	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	125	LYS	1	0.863	0.950	40.469	-0.055	-0.055	0.000	0.000	0.000	0.000
30	A	126	ASN	0	-0.095	-0.068	40.734	0.000	0.000	0.000	0.000	0.000	0.000
31	A	127	GLU	-1	-0.869	-0.930	41.295	0.028	0.028	0.000	0.000	0.000	0.000
32	A	128	PRO	0	-0.038	0.002	44.185	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	129	ILE	0	0.053	0.015	43.692	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	130	HIS	0	-0.079	-0.034	46.703	0.000	0.000	0.000	0.000	0.000	0.000
35	A	131	VAL	0	0.015	0.003	48.328	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	132	TYR	0	-0.015	0.017	49.538	0.001	0.001	0.000	0.000	0.000	0.000
37	A	133	TYR	0	0.033	0.006	51.388	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	134	GLY	0	0.008	-0.005	54.107	0.001	0.001	0.000	0.000	0.000	0.000
39	A	135	SER	0	-0.021	-0.014	54.998	0.000	0.000	0.000	0.000	0.000	0.000
40	A	136	ILE	0	0.081	0.039	50.468	0.001	0.001	0.000	0.000	0.000	0.000
41	A	137	ASP	-1	-0.890	-0.945	50.574	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	138	ALA	0	-0.023	0.004	50.531	0.001	0.001	0.000	0.000	0.000	0.000
43	A	139	TYR	0	-0.046	-0.063	46.162	0.001	0.001	0.000	0.000	0.000	0.000
44	A	140	ALA	0	0.006	-0.008	46.494	0.000	0.000	0.000	0.000	0.000	0.000
45	A	141	GLU	-1	-0.868	-0.922	45.692	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	142	GLY	0	0.003	-0.006	46.238	0.002	0.002	0.000	0.000	0.000	0.000
47	A	143	ILE	0	-0.021	0.000	41.925	0.002	0.002	0.000	0.000	0.000	0.000
48	A	144	ASP	-1	-0.798	-0.892	41.530	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	145	LYS	1	0.859	0.907	41.528	0.009	0.009	0.000	0.000	0.000	0.000
50	A	146	LEU	0	-0.016	0.023	40.890	0.004	0.004	0.000	0.000	0.000	0.000
51	A	147	LEU	0	-0.008	-0.017	37.019	0.003	0.003	0.000	0.000	0.000	0.000
52	A	148	LYS	1	0.869	0.904	37.349	0.025	0.025	0.000	0.000	0.000	0.000
53	A	149	THR	0	-0.017	0.002	38.067	0.005	0.005	0.000	0.000	0.000	0.000
54	A	150	TYR	0	-0.041	-0.039	35.474	0.006	0.006	0.000	0.000	0.000	0.000
55	A	151	ALA	0	-0.005	-0.010	33.247	0.005	0.005	0.000	0.000	0.000	0.000
56	A	152	ASP	-1	-0.891	-0.932	33.175	0.009	0.009	0.000	0.000	0.000	0.000
57	A	153	LYS	1	0.785	0.896	34.285	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	154	MET	0	-0.057	-0.026	30.160	0.008	0.008	0.000	0.000	0.000	0.000
59	A	155	ASN	0	-0.040	-0.017	27.175	0.001	0.001	0.000	0.000	0.000	0.000
60	A	156	LEU	0	-0.002	0.005	27.419	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	157	THR	0	-0.008	0.007	29.721	0.006	0.006	0.000	0.000	0.000	0.000
62	A	158	ALA	0	0.048	0.023	32.584	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	159	SER	0	-0.053	-0.042	35.104	0.005	0.005	0.000	0.000	0.000	0.000
64	A	160	LEU	0	-0.002	0.024	37.985	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	161	CYS	0	-0.051	-0.016	38.915	0.001	0.001	0.000	0.000	0.000	0.000
66	A	162	HIS	0	0.070	0.034	41.502	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	163	TYR	0	-0.025	-0.045	39.786	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	164	SER	0	-0.035	-0.016	43.779	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	165	THR	0	-0.065	-0.049	47.328	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	166	GLN	0	-0.033	-0.052	42.911	0.001	0.001	0.000	0.000	0.000	0.000
71	A	167	ALA	0	0.031	0.021	44.674	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	168	ASP	-1	-0.834	-0.910	44.140	-0.053	-0.053	0.000	0.000	0.000	0.000
73	A	169	LYS	1	0.845	0.918	41.326	0.076	0.076	0.000	0.000	0.000	0.000
74	A	170	ASP	-1	-0.836	-0.910	40.005	-0.085	-0.085	0.000	0.000	0.000	0.000
75	A	171	ARG	1	0.870	0.943	39.738	0.051	0.051	0.000	0.000	0.000	0.000
76	A	172	LEU	0	-0.041	-0.015	36.158	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	173	THR	0	-0.024	-0.039	35.435	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	174	GLU	-1	-0.915	-0.951	35.190	-0.088	-0.088	0.000	0.000	0.000	0.000
79	A	175	HIS	0	-0.115	-0.050	32.587	0.003	0.003	0.000	0.000	0.000	0.000
80	A	176	MET	0	-0.021	-0.010	30.617	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	177	ASP	-1	-0.897	-0.941	27.178	-0.201	-0.201	0.000	0.000	0.000	0.000
82	A	178	ASP	-1	-0.917	-0.963	30.325	-0.172	-0.172	0.000	0.000	0.000	0.000
83	A	179	PRO	0	0.023	0.004	31.988	0.003	0.003	0.000	0.000	0.000	0.000
84	A	180	ALA	0	0.021	0.015	35.196	0.007	0.007	0.000	0.000	0.000	0.000
85	A	181	ASP	-1	-0.777	-0.874	30.669	-0.178	-0.178	0.000	0.000	0.000	0.000
86	A	182	VAL	0	-0.016	-0.008	31.655	0.005	0.005	0.000	0.000	0.000	0.000
87	A	183	GLN	0	0.002	-0.002	33.846	0.008	0.008	0.000	0.000	0.000	0.000
88	A	184	THR	0	-0.041	-0.015	36.324	0.005	0.005	0.000	0.000	0.000	0.000
89	A	185	ARG	1	0.790	0.879	27.930	0.194	0.194	0.000	0.000	0.000	0.000
90	A	186	LEU	0	0.042	0.021	34.914	0.007	0.007	0.000	0.000	0.000	0.000
91	A	187	ASP	-1	-0.825	-0.871	37.507	-0.079	-0.079	0.000	0.000	0.000	0.000
92	A	188	ARG	1	0.736	0.856	32.675	0.142	0.142	0.000	0.000	0.000	0.000
93	A	189	LYS	1	0.838	0.918	39.227	0.070	0.070	0.000	0.000	0.000	0.000
94	A	190	ASP	-1	-0.802	-0.867	33.657	-0.117	-0.117	0.000	0.000	0.000	0.000
95	A	191	VAL	0	-0.064	-0.045	30.655	0.002	0.002	0.000	0.000	0.000	0.000
96	A	192	TYR	0	-0.025	-0.012	28.773	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	193	TYR	0	0.007	0.003	25.429	0.018	0.018	0.000	0.000	0.000	0.000
98	A	194	ASP	-1	-0.764	-0.869	23.430	-0.211	-0.211	0.000	0.000	0.000	0.000
99	A	195	GLN	0	-0.042	-0.042	20.337	0.025	0.025	0.000	0.000	0.000	0.000
100	A	196	TYR	0	-0.025	-0.015	18.145	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	197	GLY	0	0.040	0.048	19.978	0.016	0.016	0.000	0.000	0.000	0.000
102	A	198	LYS	1	0.819	0.894	19.958	0.142	0.142	0.000	0.000	0.000	0.000
103	A	199	VAL	0	-0.011	-0.029	24.445	0.022	0.022	0.000	0.000	0.000	0.000
104	A	200	VAL	0	-0.008	0.002	27.208	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	201	LEU	0	-0.037	-0.014	29.516	0.013	0.013	0.000	0.000	0.000	0.000
106	A	202	ILE	0	0.038	0.020	32.520	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	203	PRO	0	-0.019	0.003	35.244	0.008	0.008	0.000	0.000	0.000	0.000
108	A	204	PHE	0	0.010	0.002	38.659	0.002	0.002	0.000	0.000	0.000	0.000
109	A	205	THR	0	-0.002	-0.016	41.275	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	206	ILE	0	0.014	0.034	45.033	0.002	0.002	0.000	0.000	0.000	0.000
111	A	207	GLU	-1	-0.911	-0.968	47.877	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	208	THR	0	-0.036	-0.014	50.326	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	209	GLN	0	0.000	0.009	48.803	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	210	ASN	0	-0.008	-0.004	44.462	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	211	TYR	0	0.035	-0.013	42.503	0.002	0.002	0.000	0.000	0.000	0.000
116	A	212	VAL	0	0.000	-0.003	36.637	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	213	ILE	0	-0.002	0.011	35.413	0.004	0.004	0.000	0.000	0.000	0.000
118	A	214	LYS	1	0.918	0.964	33.521	0.065	0.065	0.000	0.000	0.000	0.000
119	A	215	LEU	0	0.024	0.008	30.504	0.010	0.010	0.000	0.000	0.000	0.000
120	A	216	THR	0	0.033	0.009	28.565	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	217	SER	0	-0.021	-0.024	25.401	0.017	0.017	0.000	0.000	0.000	0.000
122	A	218	ASP	-1	-0.883	-0.920	24.845	-0.045	-0.045	0.000	0.000	0.000	0.000
123	A	219	SER	0	-0.063	-0.017	21.371	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	220	ILE	0	0.065	0.027	17.660	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	221	VAL	0	-0.061	-0.021	22.366	0.026	0.026	0.000	0.000	0.000	0.000
126	A	222	THR	0	0.035	0.006	21.521	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	223	GLU	-1	-0.818	-0.933	23.522	-0.105	-0.105	0.000	0.000	0.000	0.000
128	A	224	PHE	0	-0.002	0.006	22.586	0.021	0.021	0.000	0.000	0.000	0.000
129	A	225	ASP	-1	-0.733	-0.843	26.431	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	226	TYR	0	0.039	0.035	29.160	0.003	0.003	0.000	0.000	0.000	0.000
131	A	227	LEU	0	-0.021	0.012	28.850	0.006	0.006	0.000	0.000	0.000	0.000
132	A	228	LEU	0	-0.024	0.009	29.495	0.007	0.007	0.000	0.000	0.000	0.000
133	A	229	PHE	0	0.023	-0.020	31.055	0.004	0.004	0.000	0.000	0.000	0.000
134	A	230	THR	0	-0.009	-0.018	34.585	0.002	0.002	0.000	0.000	0.000	0.000
135	A	231	SER	0	-0.017	-0.018	35.146	0.003	0.003	0.000	0.000	0.000	0.000
136	A	232	LEU	0	-0.032	-0.005	36.703	0.003	0.003	0.000	0.000	0.000	0.000
137	A	233	THR	0	-0.059	-0.034	39.260	0.000	0.000	0.000	0.000	0.000	0.000
138	A	234	SER	0	-0.004	-0.004	40.304	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	235	ILE	0	-0.036	-0.024	39.838	0.002	0.002	0.000	0.000	0.000	0.000
140	A	236	TYR	0	0.007	-0.007	43.451	0.002	0.002	0.000	0.000	0.000	0.000
141	A	237	ASP	-1	-0.860	-0.905	45.448	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	238	LEU	0	-0.047	-0.028	44.473	0.001	0.001	0.000	0.000	0.000	0.000
143	A	239	VAL	0	-0.046	-0.009	46.876	0.002	0.002	0.000	0.000	0.000	0.000
144	A	240	LEU	0	-0.047	-0.010	49.435	0.001	0.001	0.000	0.000	0.000	0.000
145	A	241	PRO	0	-0.052	-0.014	52.195	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:97:THR)