FMO DATABASE

FMODB ID: Q17VY

Calculation Name: 3O6Q-A-Xray317

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	147
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1409083.257258
FMO2-HF: Nuclear repulsion	1348990.079581
FMO2-HF: Total energy	-60093.177677
FMO2-MP2: Total energy	-60268.20141

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:96:ACE )

Summations of interaction energy for fragment #1(A:96:ACE )

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.
-0.91	1.108	0.22	-0.85	-1.389	-0.003

Interaction energy analysis for fragmet #1(A:96:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.020

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	98	ASP	-1	-0.836	-0.905	3.850	-0.673	0.171	-0.004	-0.306	-0.534	0.000
4	A	99	THR	0	-0.061	-0.043	3.063	0.101	0.823	0.146	-0.374	-0.495	-0.002
5	A	100	ARG	1	0.924	0.965	3.227	0.287	0.689	0.078	-0.155	-0.325	-0.001
6	A	101	GLU	-1	-0.842	-0.928	4.506	-0.402	-0.352	0.000	-0.015	-0.035	0.000
7	A	102	ILE	0	0.057	0.047	7.582	0.150	0.150	0.000	0.000	0.000	0.000
8	A	103	LEU	0	-0.062	-0.028	6.814	0.068	0.068	0.000	0.000	0.000	0.000
9	A	104	GLU	-1	-0.919	-0.973	8.271	0.071	0.071	0.000	0.000	0.000	0.000
10	A	105	GLU	-1	-0.888	-0.938	10.762	-0.151	-0.151	0.000	0.000	0.000	0.000
11	A	106	ASN	0	-0.071	-0.039	11.995	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	107	ASN	0	-0.047	-0.025	12.965	0.000	0.000	0.000	0.000	0.000	0.000
13	A	108	GLU	-1	-0.908	-0.963	14.656	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	109	MET	0	0.054	0.034	16.641	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	110	LEU	0	-0.045	-0.028	16.859	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	111	HIS	0	-0.030	-0.016	17.415	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	112	MET	0	-0.017	0.012	20.401	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	113	TYR	0	0.001	-0.036	22.166	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	114	LEU	0	-0.007	0.014	23.588	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	115	ASN	0	-0.041	-0.038	23.743	0.001	0.001	0.000	0.000	0.000	0.000
21	A	116	ARG	1	0.821	0.911	25.494	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	117	LEU	0	0.042	0.028	28.098	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	118	LYS	1	0.895	0.938	27.743	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	119	THR	0	-0.021	-0.007	30.622	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	120	TYR	0	0.054	0.023	32.505	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	121	GLN	0	-0.003	-0.005	33.989	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	122	TYR	0	-0.003	-0.006	35.176	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	123	LEU	0	-0.024	-0.020	36.232	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	124	LEU	0	0.002	0.024	37.906	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	125	LYS	1	0.854	0.942	39.030	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	126	ASN	0	-0.073	-0.051	39.871	0.000	0.000	0.000	0.000	0.000	0.000
32	A	127	GLU	-1	-0.954	-0.968	41.028	0.010	0.010	0.000	0.000	0.000	0.000
33	A	128	PRO	0	-0.034	0.008	43.587	0.000	0.000	0.000	0.000	0.000	0.000
34	A	129	ILE	0	0.066	0.016	43.594	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	130	HIS	0	-0.087	-0.032	46.450	0.000	0.000	0.000	0.000	0.000	0.000
36	A	131	VAL	0	0.026	0.005	48.396	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	132	TYR	0	-0.021	0.007	49.513	0.000	0.000	0.000	0.000	0.000	0.000
38	A	133	TYR	0	0.038	0.005	51.847	0.000	0.000	0.000	0.000	0.000	0.000
39	A	134	GLY	0	0.001	-0.007	54.608	0.000	0.000	0.000	0.000	0.000	0.000
40	A	135	SER	0	-0.025	-0.019	55.768	0.000	0.000	0.000	0.000	0.000	0.000
41	A	136	ILE	0	0.080	0.037	51.631	0.000	0.000	0.000	0.000	0.000	0.000
42	A	137	ASP	-1	-0.874	-0.933	51.591	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	138	ALA	0	-0.030	0.000	51.427	0.000	0.000	0.000	0.000	0.000	0.000
44	A	139	TYR	0	-0.020	-0.018	47.096	0.000	0.000	0.000	0.000	0.000	0.000
45	A	140	ALA	0	0.018	-0.008	47.420	0.000	0.000	0.000	0.000	0.000	0.000
46	A	141	GLU	-1	-0.916	-0.950	46.524	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	142	GLY	0	0.000	-0.014	46.823	0.000	0.000	0.000	0.000	0.000	0.000
48	A	143	ILE	0	-0.012	0.002	42.624	0.001	0.001	0.000	0.000	0.000	0.000
49	A	144	ASP	-1	-0.791	-0.891	42.375	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	145	LYS	1	0.888	0.942	42.086	0.003	0.003	0.000	0.000	0.000	0.000
51	A	146	LEU	0	-0.012	0.022	41.077	0.001	0.001	0.000	0.000	0.000	0.000
52	A	147	LEU	0	-0.004	-0.018	37.950	0.001	0.001	0.000	0.000	0.000	0.000
53	A	148	LYS	1	0.885	0.914	37.604	0.010	0.010	0.000	0.000	0.000	0.000
54	A	149	THR	0	-0.009	0.020	38.240	0.001	0.001	0.000	0.000	0.000	0.000
55	A	150	TYR	0	-0.041	-0.039	35.368	0.002	0.002	0.000	0.000	0.000	0.000
56	A	151	ALA	0	-0.012	-0.014	33.390	0.002	0.002	0.000	0.000	0.000	0.000
57	A	152	ASP	-1	-0.886	-0.929	33.298	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	153	LYS	1	0.850	0.923	33.926	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	154	MET	0	-0.058	-0.028	30.048	0.004	0.004	0.000	0.000	0.000	0.000
60	A	155	ASN	0	-0.051	-0.019	27.173	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	156	LEU	0	0.002	-0.003	27.824	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	157	THR	0	-0.005	0.010	30.308	0.002	0.002	0.000	0.000	0.000	0.000
63	A	158	ALA	0	0.040	0.017	33.575	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	159	SER	0	-0.077	-0.046	35.969	0.000	0.000	0.000	0.000	0.000	0.000
65	A	160	LEU	0	0.000	0.026	39.140	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	161	CYS	0	-0.054	-0.025	40.159	0.000	0.000	0.000	0.000	0.000	0.000
67	A	162	HIS	0	0.074	0.042	43.056	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	163	TYR	0	-0.020	-0.039	41.965	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	164	SER	0	-0.038	-0.010	45.692	0.001	0.001	0.000	0.000	0.000	0.000
70	A	165	THR	0	-0.071	-0.054	49.332	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	166	GLN	0	-0.049	-0.053	45.921	0.001	0.001	0.000	0.000	0.000	0.000
72	A	167	ALA	0	0.024	0.016	47.259	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	168	ASP	-1	-0.802	-0.904	46.156	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	169	LYS	1	0.844	0.927	43.625	0.022	0.022	0.000	0.000	0.000	0.000
75	A	170	ASP	-1	-0.818	-0.901	42.460	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	171	ARG	1	0.865	0.938	42.345	0.019	0.019	0.000	0.000	0.000	0.000
77	A	172	LEU	0	-0.026	-0.012	38.578	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	173	THR	0	-0.032	-0.032	37.987	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	174	GLU	-1	-0.921	-0.948	38.039	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	175	HIS	0	-0.123	-0.057	35.100	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	176	MET	0	-0.027	-0.014	33.440	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	177	ASP	-1	-0.888	-0.940	30.654	-0.075	-0.075	0.000	0.000	0.000	0.000
83	A	178	ASP	-1	-0.938	-0.974	33.780	-0.054	-0.054	0.000	0.000	0.000	0.000
84	A	179	PRO	0	0.017	0.000	35.617	0.002	0.002	0.000	0.000	0.000	0.000
85	A	180	ALA	0	0.021	0.014	38.486	0.003	0.003	0.000	0.000	0.000	0.000
86	A	181	ASP	-1	-0.904	-0.947	34.140	-0.049	-0.049	0.000	0.000	0.000	0.000
87	A	182	VAL	0	-0.007	0.002	34.430	0.003	0.003	0.000	0.000	0.000	0.000
88	A	183	GLN	0	0.014	0.007	36.837	0.003	0.003	0.000	0.000	0.000	0.000
89	A	184	THR	0	-0.027	-0.014	40.039	0.002	0.002	0.000	0.000	0.000	0.000
90	A	185	ARG	1	0.899	0.955	30.465	0.050	0.050	0.000	0.000	0.000	0.000
91	A	186	LEU	0	0.032	0.015	37.210	0.003	0.003	0.000	0.000	0.000	0.000
92	A	187	ASP	-1	-0.847	-0.903	39.916	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	188	ARG	1	0.747	0.872	36.064	0.034	0.034	0.000	0.000	0.000	0.000
94	A	189	LYS	1	0.877	0.940	41.474	0.017	0.017	0.000	0.000	0.000	0.000
95	A	190	ASP	-1	-0.819	-0.891	36.305	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	191	VAL	0	-0.025	-0.026	32.332	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	192	TYR	0	-0.023	-0.021	31.436	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	193	TYR	0	-0.009	-0.005	27.414	0.005	0.005	0.000	0.000	0.000	0.000
99	A	194	ASP	-1	-0.776	-0.879	25.812	-0.070	-0.070	0.000	0.000	0.000	0.000
100	A	195	GLN	0	-0.037	-0.044	23.539	0.010	0.010	0.000	0.000	0.000	0.000
101	A	196	TYR	0	-0.013	-0.003	20.872	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	197	GLY	0	0.048	0.049	21.911	0.000	0.000	0.000	0.000	0.000	0.000
103	A	198	LYS	1	0.843	0.917	21.180	0.079	0.079	0.000	0.000	0.000	0.000
104	A	199	VAL	0	-0.017	-0.025	26.143	0.007	0.007	0.000	0.000	0.000	0.000
105	A	200	VAL	0	0.000	0.005	28.745	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	201	LEU	0	-0.039	-0.016	31.093	0.003	0.003	0.000	0.000	0.000	0.000
107	A	202	ILE	0	0.026	0.015	33.702	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	203	PRO	0	-0.019	0.004	36.795	0.002	0.002	0.000	0.000	0.000	0.000
109	A	204	PHE	0	0.010	0.003	40.343	0.002	0.002	0.000	0.000	0.000	0.000
110	A	205	THR	0	0.004	-0.012	42.691	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	206	ILE	0	0.017	0.034	46.450	0.001	0.001	0.000	0.000	0.000	0.000
112	A	207	GLU	-1	-0.931	-0.974	49.091	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	208	THR	0	-0.043	-0.017	51.761	0.000	0.000	0.000	0.000	0.000	0.000
114	A	209	GLN	0	-0.012	-0.004	50.403	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	210	ASN	0	-0.013	-0.010	46.252	0.001	0.001	0.000	0.000	0.000	0.000
116	A	211	TYR	0	0.026	-0.008	43.935	0.000	0.000	0.000	0.000	0.000	0.000
117	A	212	VAL	0	-0.015	-0.007	38.408	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	213	ILE	0	0.014	0.016	36.470	0.000	0.000	0.000	0.000	0.000	0.000
119	A	214	LYS	1	0.937	0.971	35.058	0.028	0.028	0.000	0.000	0.000	0.000
120	A	215	LEU	0	0.022	0.005	31.548	0.003	0.003	0.000	0.000	0.000	0.000
121	A	216	THR	0	0.056	0.016	29.988	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	217	SER	0	-0.046	-0.029	26.384	0.005	0.005	0.000	0.000	0.000	0.000
123	A	218	ASP	-1	-0.855	-0.913	25.849	-0.044	-0.044	0.000	0.000	0.000	0.000
124	A	219	SER	0	-0.082	-0.025	21.852	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	220	ILE	0	0.051	0.019	18.627	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	221	VAL	0	-0.052	-0.017	23.238	0.011	0.011	0.000	0.000	0.000	0.000
127	A	222	THR	0	0.027	-0.007	22.499	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	223	GLU	-1	-0.826	-0.937	24.551	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	224	PHE	0	0.004	0.007	22.989	0.007	0.007	0.000	0.000	0.000	0.000
130	A	225	ASP	-1	-0.745	-0.845	26.937	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	226	TYR	0	0.029	0.032	29.732	0.000	0.000	0.000	0.000	0.000	0.000
132	A	227	LEU	0	-0.018	0.001	29.475	0.002	0.002	0.000	0.000	0.000	0.000
133	A	228	LEU	0	-0.021	0.010	29.733	0.002	0.002	0.000	0.000	0.000	0.000
134	A	229	PHE	0	0.001	-0.027	31.682	0.000	0.000	0.000	0.000	0.000	0.000
135	A	230	THR	0	-0.014	-0.011	35.333	0.000	0.000	0.000	0.000	0.000	0.000
136	A	231	SER	0	0.001	0.010	35.526	0.001	0.001	0.000	0.000	0.000	0.000
137	A	232	LEU	0	-0.026	-0.009	36.935	0.001	0.001	0.000	0.000	0.000	0.000
138	A	233	THR	0	-0.077	-0.059	39.621	0.000	0.000	0.000	0.000	0.000	0.000
139	A	234	SER	0	0.010	0.001	41.157	0.000	0.000	0.000	0.000	0.000	0.000
140	A	235	ILE	0	-0.041	-0.022	39.812	0.001	0.001	0.000	0.000	0.000	0.000
141	A	236	TYR	0	-0.008	-0.008	43.652	0.000	0.000	0.000	0.000	0.000	0.000
142	A	237	ASP	-1	-0.921	-0.960	45.714	0.001	0.001	0.000	0.000	0.000	0.000
143	A	238	LEU	0	-0.021	-0.016	44.760	0.000	0.000	0.000	0.000	0.000	0.000
144	A	239	VAL	0	-0.039	-0.007	47.187	0.001	0.001	0.000	0.000	0.000	0.000
145	A	240	LEU	0	-0.052	-0.021	49.534	0.000	0.000	0.000	0.000	0.000	0.000
146	A	241	PRO	0	-0.049	-0.020	52.407	0.000	0.000	0.000	0.000	0.000	0.000
147	A	242	NME	0	-0.001	0.008	55.921	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:96:ACE )