FMO DATABASE

FMODB ID: N9Q7Q

Calculation Name: 5HT6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HT6

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IZD2

Base Structure: X-ray

Registration Date: 2023-09-19

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	123
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1107148.361705
FMO2-HF: Nuclear repulsion	1056937.087167
FMO2-HF: Total energy	-50211.274538
FMO2-MP2: Total energy	-50358.972813

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:24:LEU)

Summations of interaction energy for fragment #1(A:24:LEU)

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.
-4.361	2.084	6.902	-5.736	-7.611	-0.001

Interaction energy analysis for fragmet #1(A:24:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.078 / q_NPA : 0.050

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

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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	26	LYS	1	0.989	0.962	3.145	-2.892	1.616	0.081	-2.495	-2.093	0.005
4	A	27	PRO	0	-0.023	0.018	5.875	-0.035	-0.035	0.000	0.000	0.000	0.000
5	A	28	PRO	0	0.000	0.007	9.647	0.099	0.099	0.000	0.000	0.000	0.000
6	A	37	LYS	1	1.004	1.005	18.111	0.230	0.230	0.000	0.000	0.000	0.000
7	A	38	LYS	1	0.939	0.956	13.877	0.237	0.237	0.000	0.000	0.000	0.000
8	A	39	ILE	0	0.011	0.014	12.761	0.008	0.008	0.000	0.000	0.000	0.000
9	A	40	LEU	0	-0.001	0.008	7.338	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	41	LYS	1	0.926	0.970	8.300	0.636	0.636	0.000	0.000	0.000	0.000
11	A	42	SER	0	0.059	0.024	4.816	-0.314	-0.314	0.000	0.000	0.000	0.000
12	A	43	ALA	0	-0.026	-0.014	2.352	-0.785	0.569	1.484	-1.044	-1.794	0.003
13	A	44	LYS	1	0.878	0.926	2.933	-0.419	0.519	0.091	-0.198	-0.831	0.000
14	A	45	ASP	-1	-0.797	-0.915	4.767	-0.906	-0.855	-0.001	-0.008	-0.042	0.000
15	A	46	LEU	0	-0.012	0.024	1.824	0.524	-1.051	5.187	-1.665	-1.948	-0.008
16	A	47	PRO	0	0.054	0.037	5.568	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	48	PRO	0	0.015	0.011	8.217	-0.148	-0.148	0.000	0.000	0.000	0.000
18	A	49	ASP	-1	-0.807	-0.873	10.514	0.111	0.111	0.000	0.000	0.000	0.000
19	A	50	ALA	0	-0.020	-0.009	5.441	0.188	0.188	0.000	0.000	0.000	0.000
20	A	51	LEU	0	-0.003	-0.001	6.262	-0.497	-0.497	0.000	0.000	0.000	0.000
21	A	52	ILE	0	-0.060	-0.028	2.992	-0.378	0.446	0.060	-0.243	-0.641	-0.001
22	A	53	ILE	0	-0.047	-0.036	4.029	-0.061	0.284	0.000	-0.083	-0.262	0.000
23	A	54	GLU	-1	-0.757	-0.836	6.760	0.014	0.014	0.000	0.000	0.000	0.000
24	A	55	TYR	0	-0.037	-0.035	10.374	-0.073	-0.073	0.000	0.000	0.000	0.000
25	A	56	ARG	1	0.880	0.933	11.983	0.096	0.096	0.000	0.000	0.000	0.000
26	A	57	GLY	0	0.037	-0.005	14.854	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	58	LYS	1	0.917	0.943	18.300	0.087	0.087	0.000	0.000	0.000	0.000
28	A	59	PHE	0	0.025	0.012	17.710	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	60	MET	0	-0.046	0.015	23.011	0.009	0.009	0.000	0.000	0.000	0.000
30	A	61	LEU	0	0.067	0.025	25.835	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	62	ARG	1	0.879	0.925	28.282	0.054	0.054	0.000	0.000	0.000	0.000
32	A	63	GLU	-1	-0.876	-0.943	29.746	-0.041	-0.041	0.000	0.000	0.000	0.000
33	A	64	GLN	0	0.101	0.060	29.282	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	65	PHE	0	-0.035	-0.025	26.312	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	66	GLU	-1	-0.837	-0.949	30.095	-0.061	-0.061	0.000	0.000	0.000	0.000
36	A	67	ALA	0	-0.005	0.017	33.411	0.001	0.001	0.000	0.000	0.000	0.000
37	A	68	ASN	0	-0.148	-0.093	31.164	0.000	0.000	0.000	0.000	0.000	0.000
38	A	69	GLY	0	0.018	0.021	33.279	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	70	TYR	0	-0.087	-0.032	29.444	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	71	PHE	0	0.056	0.008	31.594	0.003	0.003	0.000	0.000	0.000	0.000
41	A	72	PHE	0	0.043	-0.001	25.929	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	73	LYS	1	0.841	0.931	24.989	0.096	0.096	0.000	0.000	0.000	0.000
43	A	74	ARG	1	0.971	1.006	27.245	0.082	0.082	0.000	0.000	0.000	0.000
44	A	75	PRO	0	0.002	0.000	24.816	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	76	TYR	0	0.000	0.008	25.376	0.000	0.000	0.000	0.000	0.000	0.000
46	A	77	PRO	0	0.009	-0.018	22.246	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	78	PHE	0	-0.038	-0.027	18.057	0.009	0.009	0.000	0.000	0.000	0.000
48	A	79	VAL	0	0.020	0.034	19.642	0.005	0.005	0.000	0.000	0.000	0.000
49	A	80	LEU	0	-0.032	0.009	15.448	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	81	PHE	0	-0.015	-0.004	19.443	0.023	0.023	0.000	0.000	0.000	0.000
51	A	82	TYR	0	-0.019	-0.055	17.458	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	83	SER	0	0.038	-0.003	21.301	0.007	0.007	0.000	0.000	0.000	0.000
53	A	84	LYS	1	0.872	0.951	17.032	0.147	0.147	0.000	0.000	0.000	0.000
54	A	85	PHE	0	0.034	0.018	22.103	0.009	0.009	0.000	0.000	0.000	0.000
55	A	86	HIS	0	0.018	0.001	23.534	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	87	GLY	0	0.016	0.019	26.349	0.002	0.002	0.000	0.000	0.000	0.000
57	A	88	LEU	0	-0.030	-0.002	26.761	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	89	GLU	-1	-0.820	-0.894	25.910	-0.080	-0.080	0.000	0.000	0.000	0.000
59	A	90	MET	0	-0.002	0.006	22.559	0.005	0.005	0.000	0.000	0.000	0.000
60	A	91	CYS	0	-0.056	-0.028	22.296	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	92	VAL	0	0.011	0.021	17.778	0.009	0.009	0.000	0.000	0.000	0.000
62	A	93	ASP	-1	-0.805	-0.899	20.351	-0.134	-0.134	0.000	0.000	0.000	0.000
63	A	94	ALA	0	0.010	-0.006	16.693	0.008	0.008	0.000	0.000	0.000	0.000
64	A	95	ARG	1	0.814	0.896	18.505	0.099	0.099	0.000	0.000	0.000	0.000
65	A	96	THR	0	-0.028	-0.011	20.769	0.010	0.010	0.000	0.000	0.000	0.000
66	A	97	PHE	0	-0.005	-0.006	17.845	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	98	GLY	0	0.048	0.039	15.561	0.003	0.003	0.000	0.000	0.000	0.000
68	A	99	ASN	0	-0.016	-0.020	9.045	0.012	0.012	0.000	0.000	0.000	0.000
69	A	100	GLU	-1	-0.882	-0.962	8.091	-0.389	-0.389	0.000	0.000	0.000	0.000
70	A	101	ALA	0	0.051	0.030	10.161	-0.069	-0.069	0.000	0.000	0.000	0.000
71	A	102	ARG	1	0.906	0.964	11.193	0.252	0.252	0.000	0.000	0.000	0.000
72	A	103	PHE	0	-0.101	-0.062	11.890	0.051	0.051	0.000	0.000	0.000	0.000
73	A	104	ILE	0	-0.025	0.012	9.603	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	105	ARG	1	0.831	0.883	13.412	0.427	0.427	0.000	0.000	0.000	0.000
75	A	106	ARG	1	0.795	0.862	15.409	0.228	0.228	0.000	0.000	0.000	0.000
76	A	107	SER	0	0.022	0.007	17.032	0.019	0.019	0.000	0.000	0.000	0.000
77	A	108	CYS	0	-0.030	-0.014	18.917	0.003	0.003	0.000	0.000	0.000	0.000
78	A	109	THR	0	-0.013	-0.004	18.795	0.025	0.025	0.000	0.000	0.000	0.000
79	A	110	PRO	0	-0.056	0.003	14.705	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	111	ASN	0	0.047	0.011	11.186	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	112	ALA	0	-0.004	-0.005	9.304	-0.057	-0.057	0.000	0.000	0.000	0.000
82	A	113	GLU	-1	-0.831	-0.926	11.112	-0.069	-0.069	0.000	0.000	0.000	0.000
83	A	114	VAL	0	-0.014	0.003	11.848	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	115	ARG	1	0.761	0.858	12.481	0.091	0.091	0.000	0.000	0.000	0.000
85	A	116	HIS	0	0.044	0.040	14.477	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	117	GLU	-1	-0.872	-0.913	14.723	0.158	0.158	0.000	0.000	0.000	0.000
87	A	118	ILE	0	-0.022	-0.017	17.756	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	119	GLN	0	-0.004	-0.017	16.149	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	120	ASP	-1	-0.884	-0.943	20.693	0.040	0.040	0.000	0.000	0.000	0.000
90	A	121	GLY	0	0.007	0.009	24.002	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	122	THR	0	-0.023	-0.002	21.113	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	123	ILE	0	-0.034	-0.015	19.615	0.009	0.009	0.000	0.000	0.000	0.000
93	A	124	HIS	1	0.862	0.932	15.302	-0.036	-0.036	0.000	0.000	0.000	0.000
94	A	125	LEU	0	0.010	0.000	14.972	0.005	0.005	0.000	0.000	0.000	0.000
95	A	126	TYR	0	-0.033	-0.039	9.735	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	127	ILE	0	-0.043	-0.025	7.991	0.010	0.010	0.000	0.000	0.000	0.000
97	A	128	TYR	0	0.059	0.021	7.357	-0.112	-0.112	0.000	0.000	0.000	0.000
98	A	129	SER	0	-0.023	-0.013	7.141	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	130	ILE	0	-0.004	0.003	8.864	0.136	0.136	0.000	0.000	0.000	0.000
100	A	131	HIS	0	0.005	-0.017	11.650	0.072	0.072	0.000	0.000	0.000	0.000
101	A	132	SER	0	0.020	0.011	9.766	-0.057	-0.057	0.000	0.000	0.000	0.000
102	A	133	ILE	0	-0.074	-0.032	7.069	-0.052	-0.052	0.000	0.000	0.000	0.000
103	A	134	PRO	0	0.074	0.040	7.625	-0.114	-0.114	0.000	0.000	0.000	0.000
104	A	135	LYS	1	0.884	0.946	5.974	-0.162	-0.162	0.000	0.000	0.000	0.000
105	A	136	GLY	0	-0.029	-0.013	7.971	0.158	0.158	0.000	0.000	0.000	0.000
106	A	137	THR	0	0.008	-0.010	8.934	0.195	0.195	0.000	0.000	0.000	0.000
107	A	138	GLU	-1	-0.853	-0.905	9.226	-0.679	-0.679	0.000	0.000	0.000	0.000
108	A	139	ILE	0	-0.004	0.011	6.328	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	140	THR	0	-0.011	-0.012	10.041	0.121	0.121	0.000	0.000	0.000	0.000
110	A	141	ILE	0	0.021	0.012	12.294	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	142	ALA	0	0.058	0.021	14.602	0.021	0.021	0.000	0.000	0.000	0.000
112	A	143	PHE	0	-0.029	-0.031	18.225	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	144	ASP	-1	-0.720	-0.812	19.593	-0.192	-0.192	0.000	0.000	0.000	0.000
114	A	145	PHE	0	-0.039	-0.025	21.464	0.016	0.016	0.000	0.000	0.000	0.000
115	A	146	ASP	-1	-0.879	-0.962	24.748	-0.098	-0.098	0.000	0.000	0.000	0.000
116	A	147	TYR	0	-0.026	-0.010	24.966	0.001	0.001	0.000	0.000	0.000	0.000
117	A	148	GLY	0	0.011	-0.005	27.987	0.003	0.003	0.000	0.000	0.000	0.000
118	A	149	ASN	0	-0.059	-0.021	30.351	0.006	0.006	0.000	0.000	0.000	0.000
119	A	150	ALA	0	0.036	0.029	32.017	0.005	0.005	0.000	0.000	0.000	0.000
120	A	151	LYS	1	0.976	0.977	33.878	0.055	0.055	0.000	0.000	0.000	0.000
121	A	152	TYR	0	0.000	0.004	33.582	0.004	0.004	0.000	0.000	0.000	0.000
122	A	153	LYS	1	0.926	0.951	28.739	0.080	0.080	0.000	0.000	0.000	0.000
123	A	154	VAL	0	0.028	0.034	26.621	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:LEU)