FMO DATABASE

FMODB ID: 3Q1QL

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:

Apendix: None

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	145
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1403553.547281
FMO2-HF: Nuclear repulsion	1343631.263559
FMO2-HF: Total energy	-59922.283722
FMO2-MP2: Total energy	-60096.777517

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.
-5.034	-0.219	0.336	-1.879	-3.275	0.008

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 : -0.058 / q_NPA : -0.045

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	-0.059	-0.041	2.935	-2.958	0.555	0.205	-1.509	-2.211	0.008
4	A	100	ARG	1	0.923	0.965	2.725	1.306	2.367	0.132	-0.349	-0.845	0.000
5	A	101	GLU	-1	-0.846	-0.930	4.288	-1.979	-1.738	-0.001	-0.021	-0.219	0.000
6	A	102	ILE	0	0.057	0.047	6.400	0.572	0.572	0.000	0.000	0.000	0.000
7	A	103	LEU	0	-0.061	-0.028	7.449	0.222	0.222	0.000	0.000	0.000	0.000
8	A	104	GLU	-1	-0.919	-0.973	8.089	-1.356	-1.356	0.000	0.000	0.000	0.000
9	A	105	GLU	-1	-0.891	-0.939	10.258	-0.477	-0.477	0.000	0.000	0.000	0.000
10	A	106	ASN	0	-0.069	-0.038	11.653	0.098	0.098	0.000	0.000	0.000	0.000
11	A	107	ASN	0	-0.047	-0.026	13.024	0.089	0.089	0.000	0.000	0.000	0.000
12	A	108	GLU	-1	-0.911	-0.964	14.370	-0.388	-0.388	0.000	0.000	0.000	0.000
13	A	109	MET	0	0.056	0.034	16.188	0.043	0.043	0.000	0.000	0.000	0.000
14	A	110	LEU	0	-0.046	-0.028	17.030	0.034	0.034	0.000	0.000	0.000	0.000
15	A	111	HIS	0	-0.029	-0.015	17.640	0.031	0.031	0.000	0.000	0.000	0.000
16	A	112	MET	0	-0.018	0.011	19.683	0.027	0.027	0.000	0.000	0.000	0.000
17	A	113	TYR	0	0.004	-0.035	21.450	0.013	0.013	0.000	0.000	0.000	0.000
18	A	114	LEU	0	-0.011	0.013	23.470	0.019	0.019	0.000	0.000	0.000	0.000
19	A	115	ASN	0	-0.039	-0.038	23.805	0.023	0.023	0.000	0.000	0.000	0.000
20	A	116	ARG	1	0.818	0.910	24.589	0.177	0.177	0.000	0.000	0.000	0.000
21	A	117	LEU	0	0.044	0.029	27.863	0.009	0.009	0.000	0.000	0.000	0.000
22	A	118	LYS	1	0.895	0.938	28.055	0.104	0.104	0.000	0.000	0.000	0.000
23	A	119	THR	0	-0.020	-0.007	30.458	0.005	0.005	0.000	0.000	0.000	0.000
24	A	120	TYR	0	0.054	0.024	32.243	0.005	0.005	0.000	0.000	0.000	0.000
25	A	121	GLN	0	-0.005	-0.006	33.841	0.001	0.001	0.000	0.000	0.000	0.000
26	A	122	TYR	0	0.000	-0.005	35.130	0.003	0.003	0.000	0.000	0.000	0.000
27	A	123	LEU	0	-0.028	-0.021	35.853	0.002	0.002	0.000	0.000	0.000	0.000
28	A	124	LEU	0	0.006	0.025	37.633	0.003	0.003	0.000	0.000	0.000	0.000
29	A	125	LYS	1	0.853	0.941	39.312	0.039	0.039	0.000	0.000	0.000	0.000
30	A	126	ASN	0	-0.071	-0.050	39.941	0.005	0.005	0.000	0.000	0.000	0.000
31	A	127	GLU	-1	-0.955	-0.967	40.733	-0.062	-0.062	0.000	0.000	0.000	0.000
32	A	128	PRO	0	-0.034	0.008	43.350	0.003	0.003	0.000	0.000	0.000	0.000
33	A	129	ILE	0	0.064	0.015	43.118	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	130	HIS	0	-0.087	-0.033	45.958	0.003	0.003	0.000	0.000	0.000	0.000
35	A	131	VAL	0	0.027	0.005	47.690	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	132	TYR	0	-0.018	0.008	48.751	0.001	0.001	0.000	0.000	0.000	0.000
37	A	133	TYR	0	0.038	0.004	50.953	0.001	0.001	0.000	0.000	0.000	0.000
38	A	134	GLY	0	0.003	-0.006	53.696	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	135	SER	0	-0.024	-0.019	54.721	0.001	0.001	0.000	0.000	0.000	0.000
40	A	136	ILE	0	0.077	0.037	50.375	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	137	ASP	-1	-0.872	-0.933	50.412	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	138	ALA	0	-0.032	0.000	50.292	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	139	TYR	0	-0.019	-0.018	46.068	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	140	ALA	0	0.014	-0.009	46.286	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	141	GLU	-1	-0.914	-0.949	45.419	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	142	GLY	0	-0.002	-0.015	45.840	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	143	ILE	0	-0.011	0.002	41.622	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	144	ASP	-1	-0.788	-0.889	41.234	-0.075	-0.075	0.000	0.000	0.000	0.000
49	A	145	LYS	1	0.889	0.941	41.118	0.050	0.050	0.000	0.000	0.000	0.000
50	A	146	LEU	0	-0.019	0.020	40.354	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	147	LEU	0	-0.001	-0.017	36.975	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	148	LYS	1	0.886	0.914	36.774	0.073	0.073	0.000	0.000	0.000	0.000
53	A	149	THR	0	-0.008	0.020	37.483	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	150	TYR	0	-0.042	-0.040	34.738	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	151	ALA	0	-0.006	-0.011	32.624	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	152	ASP	-1	-0.890	-0.932	32.568	-0.109	-0.109	0.000	0.000	0.000	0.000
57	A	153	LYS	1	0.852	0.923	33.453	0.079	0.079	0.000	0.000	0.000	0.000
58	A	154	MET	0	-0.060	-0.028	29.410	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	155	ASN	0	-0.046	-0.017	26.461	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	156	LEU	0	-0.003	-0.005	26.955	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	157	THR	0	-0.006	0.009	29.344	0.006	0.006	0.000	0.000	0.000	0.000
62	A	158	ALA	0	0.042	0.018	32.403	0.000	0.000	0.000	0.000	0.000	0.000
63	A	159	SER	0	-0.077	-0.046	34.850	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	160	LEU	0	0.000	0.025	37.872	0.001	0.001	0.000	0.000	0.000	0.000
65	A	161	CYS	0	-0.052	-0.024	38.445	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	162	HIS	0	0.071	0.041	41.524	0.001	0.001	0.000	0.000	0.000	0.000
67	A	163	TYR	0	-0.019	-0.040	39.619	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	164	SER	0	-0.035	-0.009	43.779	0.005	0.005	0.000	0.000	0.000	0.000
69	A	165	THR	0	-0.074	-0.054	47.282	0.001	0.001	0.000	0.000	0.000	0.000
70	A	166	GLN	0	-0.049	-0.052	42.923	0.002	0.002	0.000	0.000	0.000	0.000
71	A	167	ALA	0	0.022	0.014	44.662	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	168	ASP	-1	-0.801	-0.905	44.129	-0.055	-0.055	0.000	0.000	0.000	0.000
73	A	169	LYS	1	0.845	0.928	41.291	0.035	0.035	0.000	0.000	0.000	0.000
74	A	170	ASP	-1	-0.819	-0.901	39.990	-0.062	-0.062	0.000	0.000	0.000	0.000
75	A	171	ARG	1	0.863	0.937	39.738	0.056	0.056	0.000	0.000	0.000	0.000
76	A	172	LEU	0	-0.027	-0.013	36.477	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	173	THR	0	-0.020	-0.028	35.428	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	174	GLU	-1	-0.930	-0.952	35.202	-0.094	-0.094	0.000	0.000	0.000	0.000
79	A	175	HIS	0	-0.124	-0.058	32.648	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	176	MET	0	-0.026	-0.014	30.628	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	177	ASP	-1	-0.887	-0.939	27.219	-0.156	-0.156	0.000	0.000	0.000	0.000
82	A	178	ASP	-1	-0.937	-0.974	30.359	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	179	PRO	0	0.017	0.000	31.988	0.006	0.006	0.000	0.000	0.000	0.000
84	A	180	ALA	0	0.021	0.014	35.189	0.006	0.006	0.000	0.000	0.000	0.000
85	A	181	ASP	-1	-0.906	-0.948	30.621	-0.052	-0.052	0.000	0.000	0.000	0.000
86	A	182	VAL	0	-0.005	0.003	31.585	0.005	0.005	0.000	0.000	0.000	0.000
87	A	183	GLN	0	0.013	0.007	33.793	0.002	0.002	0.000	0.000	0.000	0.000
88	A	184	THR	0	-0.028	-0.014	36.505	0.006	0.006	0.000	0.000	0.000	0.000
89	A	185	ARG	1	0.901	0.956	27.365	0.059	0.059	0.000	0.000	0.000	0.000
90	A	186	LEU	0	0.031	0.015	35.106	0.004	0.004	0.000	0.000	0.000	0.000
91	A	187	ASP	-1	-0.842	-0.901	37.413	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	188	ARG	1	0.744	0.870	32.928	0.019	0.019	0.000	0.000	0.000	0.000
93	A	189	LYS	1	0.877	0.940	39.215	0.027	0.027	0.000	0.000	0.000	0.000
94	A	190	ASP	-1	-0.818	-0.890	33.863	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	191	VAL	0	-0.029	-0.027	30.563	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	192	TYR	0	-0.016	-0.019	28.474	0.002	0.002	0.000	0.000	0.000	0.000
97	A	193	TYR	0	-0.013	-0.006	25.406	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	194	ASP	-1	-0.774	-0.879	23.586	-0.188	-0.188	0.000	0.000	0.000	0.000
99	A	195	GLN	0	-0.035	-0.043	20.306	0.014	0.014	0.000	0.000	0.000	0.000
100	A	196	TYR	0	-0.015	-0.004	17.847	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	197	GLY	0	0.049	0.050	19.997	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	198	LYS	1	0.840	0.916	19.600	0.343	0.343	0.000	0.000	0.000	0.000
103	A	199	VAL	0	-0.017	-0.025	24.469	0.012	0.012	0.000	0.000	0.000	0.000
104	A	200	VAL	0	0.002	0.006	27.287	0.006	0.006	0.000	0.000	0.000	0.000
105	A	201	LEU	0	-0.042	-0.017	29.516	0.001	0.001	0.000	0.000	0.000	0.000
106	A	202	ILE	0	0.030	0.017	32.470	0.007	0.007	0.000	0.000	0.000	0.000
107	A	203	PRO	0	-0.017	0.003	35.244	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	204	PHE	0	0.005	0.001	38.659	0.003	0.003	0.000	0.000	0.000	0.000
109	A	205	THR	0	0.005	-0.011	41.275	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	206	ILE	0	0.018	0.034	45.033	0.002	0.002	0.000	0.000	0.000	0.000
111	A	207	GLU	-1	-0.932	-0.974	47.847	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	208	THR	0	-0.046	-0.019	50.326	0.001	0.001	0.000	0.000	0.000	0.000
113	A	209	GLN	0	-0.010	-0.003	48.885	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	210	ASN	0	-0.013	-0.010	44.393	0.002	0.002	0.000	0.000	0.000	0.000
115	A	211	TYR	0	0.022	-0.009	42.518	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	212	VAL	0	-0.009	-0.006	36.740	0.003	0.003	0.000	0.000	0.000	0.000
117	A	213	ILE	0	0.009	0.014	35.247	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	214	LYS	1	0.939	0.971	33.270	0.112	0.112	0.000	0.000	0.000	0.000
119	A	215	LEU	0	0.026	0.007	30.345	0.000	0.000	0.000	0.000	0.000	0.000
120	A	216	THR	0	0.051	0.014	28.611	0.000	0.000	0.000	0.000	0.000	0.000
121	A	217	SER	0	-0.040	-0.027	25.249	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	218	ASP	-1	-0.862	-0.915	24.722	-0.241	-0.241	0.000	0.000	0.000	0.000
123	A	219	SER	0	-0.079	-0.024	20.930	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	220	ILE	0	0.052	0.019	17.447	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	221	VAL	0	-0.057	-0.019	22.079	0.020	0.020	0.000	0.000	0.000	0.000
126	A	222	THR	0	0.029	-0.005	21.375	0.004	0.004	0.000	0.000	0.000	0.000
127	A	223	GLU	-1	-0.824	-0.936	23.513	-0.062	-0.062	0.000	0.000	0.000	0.000
128	A	224	PHE	0	0.005	0.007	22.213	0.013	0.013	0.000	0.000	0.000	0.000
129	A	225	ASP	-1	-0.749	-0.846	25.947	-0.124	-0.124	0.000	0.000	0.000	0.000
130	A	226	TYR	0	0.032	0.033	28.791	0.005	0.005	0.000	0.000	0.000	0.000
131	A	227	LEU	0	-0.025	-0.002	28.688	0.007	0.007	0.000	0.000	0.000	0.000
132	A	228	LEU	0	-0.016	0.011	29.196	0.004	0.004	0.000	0.000	0.000	0.000
133	A	229	PHE	0	-0.001	-0.028	30.856	0.003	0.003	0.000	0.000	0.000	0.000
134	A	230	THR	0	-0.008	-0.008	34.375	0.005	0.005	0.000	0.000	0.000	0.000
135	A	231	SER	0	-0.004	0.008	34.817	0.006	0.006	0.000	0.000	0.000	0.000
136	A	232	LEU	0	-0.022	-0.008	36.177	0.003	0.003	0.000	0.000	0.000	0.000
137	A	233	THR	0	-0.080	-0.059	38.890	0.003	0.003	0.000	0.000	0.000	0.000
138	A	234	SER	0	0.009	0.000	40.337	0.004	0.004	0.000	0.000	0.000	0.000
139	A	235	ILE	0	-0.039	-0.021	39.243	0.002	0.002	0.000	0.000	0.000	0.000
140	A	236	TYR	0	-0.008	-0.008	42.961	0.000	0.000	0.000	0.000	0.000	0.000
141	A	237	ASP	-1	-0.922	-0.960	44.979	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	238	LEU	0	-0.024	-0.018	44.171	0.002	0.002	0.000	0.000	0.000	0.000
143	A	239	VAL	0	-0.039	-0.007	46.691	0.001	0.001	0.000	0.000	0.000	0.000
144	A	240	LEU	0	-0.043	-0.016	48.958	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	241	PRO	0	-0.055	-0.015	51.716	0.003	0.003	0.000	0.000	0.000	0.000

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