FMO DATABASE

FMODB ID: 9G1G2

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	OptAll
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	-1408346.696589
FMO2-HF: Nuclear repulsion	1348423.069667
FMO2-HF: Total energy	-59923.626922
FMO2-MP2: Total energy	-60098.193731

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.
-4.777	-0.211	1.54	-2.24	-3.865	-0.003

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 : -0.038 / q_NPA : -0.052

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	-0.033	-0.026	2.374	-1.115	1.764	1.451	-1.680	-2.650	-0.006
4	A	100	ARG	1	0.707	0.801	3.018	-2.811	-1.438	0.090	-0.518	-0.945	0.003
5	A	101	GLU	-1	-0.779	-0.860	4.603	-0.906	-0.592	-0.001	-0.042	-0.270	0.000
6	A	102	ILE	0	0.041	0.029	6.874	0.325	0.325	0.000	0.000	0.000	0.000
7	A	103	LEU	0	-0.028	0.001	7.623	0.128	0.128	0.000	0.000	0.000	0.000
8	A	104	GLU	-1	-0.832	-0.898	9.025	1.301	1.301	0.000	0.000	0.000	0.000
9	A	105	GLU	-1	-0.907	-0.947	10.792	-0.718	-0.718	0.000	0.000	0.000	0.000
10	A	106	ASN	0	-0.055	-0.042	11.950	0.039	0.039	0.000	0.000	0.000	0.000
11	A	107	ASN	0	-0.031	-0.020	13.370	0.012	0.012	0.000	0.000	0.000	0.000
12	A	108	GLU	-1	-0.914	-0.959	14.941	-0.063	-0.063	0.000	0.000	0.000	0.000
13	A	109	MET	0	0.101	0.052	16.667	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	110	LEU	0	-0.051	-0.020	16.891	0.004	0.004	0.000	0.000	0.000	0.000
15	A	111	HIS	0	-0.027	-0.019	18.130	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	112	MET	0	-0.037	0.006	20.395	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	113	TYR	0	0.009	-0.028	21.801	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	114	LEU	0	-0.017	0.010	23.751	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	115	ASN	0	-0.032	-0.030	24.210	0.002	0.002	0.000	0.000	0.000	0.000
20	A	116	ARG	1	0.821	0.914	24.988	0.056	0.056	0.000	0.000	0.000	0.000
21	A	117	LEU	0	0.040	0.020	28.233	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	118	LYS	1	0.838	0.903	27.990	-0.087	-0.087	0.000	0.000	0.000	0.000
23	A	119	THR	0	-0.010	-0.006	30.803	0.002	0.002	0.000	0.000	0.000	0.000
24	A	120	TYR	0	0.019	0.006	32.591	0.000	0.000	0.000	0.000	0.000	0.000
25	A	121	GLN	0	-0.022	-0.019	34.155	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	122	TYR	0	-0.009	-0.007	35.563	0.000	0.000	0.000	0.000	0.000	0.000
27	A	123	LEU	0	0.011	0.010	36.175	0.000	0.000	0.000	0.000	0.000	0.000
28	A	124	LEU	0	0.004	0.008	37.714	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	125	LYS	1	0.875	0.961	39.916	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	126	ASN	0	-0.121	-0.080	40.584	0.004	0.004	0.000	0.000	0.000	0.000
31	A	127	GLU	-1	-0.821	-0.894	40.958	0.009	0.009	0.000	0.000	0.000	0.000
32	A	128	PRO	0	-0.047	-0.010	43.983	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	129	ILE	0	0.053	0.016	43.723	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	130	HIS	0	-0.070	-0.037	46.427	0.001	0.001	0.000	0.000	0.000	0.000
35	A	131	VAL	0	0.008	0.011	48.116	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	132	TYR	0	-0.021	-0.003	49.354	0.002	0.002	0.000	0.000	0.000	0.000
37	A	133	TYR	0	0.013	-0.007	51.100	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	134	GLY	0	0.005	-0.004	53.783	0.002	0.002	0.000	0.000	0.000	0.000
39	A	135	SER	0	-0.055	-0.046	54.703	0.000	0.000	0.000	0.000	0.000	0.000
40	A	136	ILE	0	0.086	0.041	50.088	0.001	0.001	0.000	0.000	0.000	0.000
41	A	137	ASP	-1	-0.809	-0.886	50.087	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	138	ALA	0	-0.016	0.008	50.095	0.000	0.000	0.000	0.000	0.000	0.000
43	A	139	TYR	0	-0.055	-0.065	45.744	0.000	0.000	0.000	0.000	0.000	0.000
44	A	140	ALA	0	0.009	-0.009	46.070	0.000	0.000	0.000	0.000	0.000	0.000
45	A	141	GLU	-1	-0.883	-0.937	45.477	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	142	GLY	0	-0.003	-0.008	46.151	0.001	0.001	0.000	0.000	0.000	0.000
47	A	143	ILE	0	-0.003	0.009	41.705	0.001	0.001	0.000	0.000	0.000	0.000
48	A	144	ASP	-1	-0.781	-0.876	41.128	-0.048	-0.048	0.000	0.000	0.000	0.000
49	A	145	LYS	1	0.863	0.934	40.927	0.025	0.025	0.000	0.000	0.000	0.000
50	A	146	LEU	0	-0.018	0.020	40.563	0.004	0.004	0.000	0.000	0.000	0.000
51	A	147	LEU	0	-0.007	-0.015	36.738	0.001	0.001	0.000	0.000	0.000	0.000
52	A	148	LYS	1	0.844	0.903	36.758	0.047	0.047	0.000	0.000	0.000	0.000
53	A	149	THR	0	-0.019	-0.017	37.295	0.004	0.004	0.000	0.000	0.000	0.000
54	A	150	TYR	0	-0.035	-0.032	34.998	0.006	0.006	0.000	0.000	0.000	0.000
55	A	151	ALA	0	0.021	-0.001	32.791	0.004	0.004	0.000	0.000	0.000	0.000
56	A	152	ASP	-1	-0.895	-0.946	32.517	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	153	LYS	1	0.783	0.891	33.735	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	154	MET	0	-0.062	-0.028	29.747	0.005	0.005	0.000	0.000	0.000	0.000
59	A	155	ASN	0	-0.017	-0.004	26.686	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	156	LEU	0	-0.007	0.021	27.050	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	157	THR	0	-0.004	0.006	29.354	0.008	0.008	0.000	0.000	0.000	0.000
62	A	158	ALA	0	0.060	0.028	32.213	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	159	SER	0	-0.030	-0.038	34.870	0.007	0.007	0.000	0.000	0.000	0.000
64	A	160	LEU	0	-0.037	0.011	37.891	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	161	CYS	0	-0.039	-0.004	38.504	0.003	0.003	0.000	0.000	0.000	0.000
66	A	162	HIS	0	0.046	0.016	41.113	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	163	TYR	0	-0.034	-0.051	39.447	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	164	SER	0	-0.020	-0.014	43.575	0.000	0.000	0.000	0.000	0.000	0.000
69	A	165	THR	0	-0.076	-0.044	47.132	0.000	0.000	0.000	0.000	0.000	0.000
70	A	166	GLN	0	-0.030	-0.049	42.595	0.000	0.000	0.000	0.000	0.000	0.000
71	A	167	ALA	0	0.049	0.025	44.246	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	168	ASP	-1	-0.857	-0.916	43.866	-0.070	-0.070	0.000	0.000	0.000	0.000
73	A	169	LYS	1	0.860	0.923	40.631	0.094	0.094	0.000	0.000	0.000	0.000
74	A	170	ASP	-1	-0.839	-0.897	39.564	-0.100	-0.100	0.000	0.000	0.000	0.000
75	A	171	ARG	1	0.891	0.953	39.457	0.066	0.066	0.000	0.000	0.000	0.000
76	A	172	LEU	0	-0.049	-0.017	35.789	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	173	THR	0	-0.049	-0.051	35.159	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	174	GLU	-1	-0.913	-0.969	34.993	-0.105	-0.105	0.000	0.000	0.000	0.000
79	A	175	HIS	0	-0.081	-0.032	32.386	0.003	0.003	0.000	0.000	0.000	0.000
80	A	176	MET	0	-0.008	0.003	30.357	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	177	ASP	-1	-0.914	-0.952	27.297	-0.233	-0.233	0.000	0.000	0.000	0.000
82	A	178	ASP	-1	-0.875	-0.939	30.189	-0.189	-0.189	0.000	0.000	0.000	0.000
83	A	179	PRO	0	0.013	-0.005	32.170	0.001	0.001	0.000	0.000	0.000	0.000
84	A	180	ALA	0	0.011	0.019	35.200	0.008	0.008	0.000	0.000	0.000	0.000
85	A	181	ASP	-1	-0.770	-0.847	30.130	-0.214	-0.214	0.000	0.000	0.000	0.000
86	A	182	VAL	0	0.001	-0.002	31.441	0.006	0.006	0.000	0.000	0.000	0.000
87	A	183	GLN	0	0.011	0.002	33.736	0.008	0.008	0.000	0.000	0.000	0.000
88	A	184	THR	0	-0.071	-0.057	36.171	0.004	0.004	0.000	0.000	0.000	0.000
89	A	185	ARG	1	0.773	0.878	27.604	0.229	0.229	0.000	0.000	0.000	0.000
90	A	186	LEU	0	0.054	0.025	34.606	0.008	0.008	0.000	0.000	0.000	0.000
91	A	187	ASP	-1	-0.808	-0.871	37.368	-0.097	-0.097	0.000	0.000	0.000	0.000
92	A	188	ARG	1	0.727	0.845	32.825	0.170	0.170	0.000	0.000	0.000	0.000
93	A	189	LYS	1	0.860	0.940	38.905	0.094	0.094	0.000	0.000	0.000	0.000
94	A	190	ASP	-1	-0.807	-0.871	33.363	-0.151	-0.151	0.000	0.000	0.000	0.000
95	A	191	VAL	0	-0.057	-0.042	30.884	0.002	0.002	0.000	0.000	0.000	0.000
96	A	192	TYR	0	-0.037	-0.015	28.167	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	193	TYR	0	0.021	-0.001	25.379	0.015	0.015	0.000	0.000	0.000	0.000
98	A	194	ASP	-1	-0.759	-0.869	23.223	-0.279	-0.279	0.000	0.000	0.000	0.000
99	A	195	GLN	0	-0.050	-0.035	20.188	0.024	0.024	0.000	0.000	0.000	0.000
100	A	196	TYR	0	-0.032	-0.017	17.971	-0.075	-0.075	0.000	0.000	0.000	0.000
101	A	197	GLY	0	0.040	0.042	19.864	0.013	0.013	0.000	0.000	0.000	0.000
102	A	198	LYS	1	0.829	0.889	19.315	0.234	0.234	0.000	0.000	0.000	0.000
103	A	199	VAL	0	-0.023	-0.034	24.238	0.029	0.029	0.000	0.000	0.000	0.000
104	A	200	VAL	0	-0.002	0.009	26.990	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	201	LEU	0	-0.037	-0.012	29.340	0.017	0.017	0.000	0.000	0.000	0.000
106	A	202	ILE	0	0.038	0.015	32.616	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	203	PRO	0	-0.035	-0.003	35.158	0.009	0.009	0.000	0.000	0.000	0.000
108	A	204	PHE	0	0.030	0.018	38.556	0.002	0.002	0.000	0.000	0.000	0.000
109	A	205	THR	0	-0.055	-0.052	41.310	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	206	ILE	0	0.002	0.034	45.128	0.002	0.002	0.000	0.000	0.000	0.000
111	A	207	GLU	-1	-0.899	-0.962	47.918	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	208	THR	0	-0.057	-0.035	50.683	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	209	GLN	0	-0.012	0.013	48.652	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	210	ASN	0	-0.004	-0.003	44.466	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	211	TYR	0	0.025	-0.020	42.389	0.003	0.003	0.000	0.000	0.000	0.000
116	A	212	VAL	0	0.006	-0.003	36.480	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	213	ILE	0	-0.016	0.004	35.297	0.004	0.004	0.000	0.000	0.000	0.000
118	A	214	LYS	1	0.916	0.959	33.760	0.091	0.091	0.000	0.000	0.000	0.000
119	A	215	LEU	0	0.013	-0.001	30.581	0.012	0.012	0.000	0.000	0.000	0.000
120	A	216	THR	0	0.018	0.001	28.328	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	217	SER	0	-0.014	-0.025	25.174	0.018	0.018	0.000	0.000	0.000	0.000
122	A	218	ASP	-1	-0.882	-0.924	24.260	-0.095	-0.095	0.000	0.000	0.000	0.000
123	A	219	SER	0	-0.058	-0.021	21.119	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	220	ILE	0	0.045	0.021	17.342	-0.036	-0.036	0.000	0.000	0.000	0.000
125	A	221	VAL	0	-0.043	-0.015	21.978	0.033	0.033	0.000	0.000	0.000	0.000
126	A	222	THR	0	0.020	-0.003	21.480	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	223	GLU	-1	-0.829	-0.935	23.256	-0.183	-0.183	0.000	0.000	0.000	0.000
128	A	224	PHE	0	-0.008	-0.002	22.385	0.027	0.027	0.000	0.000	0.000	0.000
129	A	225	ASP	-1	-0.723	-0.832	26.343	-0.074	-0.074	0.000	0.000	0.000	0.000
130	A	226	TYR	0	0.025	0.021	29.069	0.009	0.009	0.000	0.000	0.000	0.000
131	A	227	LEU	0	-0.004	0.023	28.851	0.010	0.010	0.000	0.000	0.000	0.000
132	A	228	LEU	0	-0.017	0.009	29.059	0.010	0.010	0.000	0.000	0.000	0.000
133	A	229	PHE	0	0.028	-0.006	30.789	0.008	0.008	0.000	0.000	0.000	0.000
134	A	230	THR	0	0.005	-0.016	34.582	0.005	0.005	0.000	0.000	0.000	0.000
135	A	231	SER	0	-0.010	0.003	35.158	0.006	0.006	0.000	0.000	0.000	0.000
136	A	232	LEU	0	-0.042	-0.010	36.370	0.005	0.005	0.000	0.000	0.000	0.000
137	A	233	THR	0	-0.061	-0.042	39.115	0.001	0.001	0.000	0.000	0.000	0.000
138	A	234	SER	0	-0.005	-0.013	39.959	0.001	0.001	0.000	0.000	0.000	0.000
139	A	235	ILE	0	-0.037	-0.027	39.463	0.003	0.003	0.000	0.000	0.000	0.000
140	A	236	TYR	0	-0.002	-0.003	43.155	0.004	0.004	0.000	0.000	0.000	0.000
141	A	237	ASP	-1	-0.844	-0.897	45.188	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	238	LEU	0	-0.046	-0.026	44.151	0.002	0.002	0.000	0.000	0.000	0.000
143	A	239	VAL	0	-0.053	-0.018	46.822	0.003	0.003	0.000	0.000	0.000	0.000
144	A	240	LEU	0	-0.029	0.001	49.375	0.002	0.002	0.000	0.000	0.000	0.000
145	A	241	PRO	0	-0.072	-0.025	51.980	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)