FMO DATABASE

FMODB ID: 945K2

Calculation Name: 5FFA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FFA

Chain ID: A

ChEMBL ID:

UniProt ID: Q6YRW5

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	135
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1371978.21812
FMO2-HF: Nuclear repulsion	1312285.722063
FMO2-HF: Total energy	-59692.496057
FMO2-MP2: Total energy	-59858.583438

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:44:TRP)

Summations of interaction energy for fragment #1(A:44:TRP)

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.
-30.933	-12.073	17.635	-10.476	-26.021	-0.025

Interaction energy analysis for fragmet #1(A:44:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.019

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	46	ASP	-1	-0.747	-0.871	3.596	-2.417	-0.349	0.006	-1.006	-1.068	0.003
4	A	47	GLN	0	-0.065	-0.042	5.765	0.348	0.348	0.000	0.000	0.000	0.000
5	A	48	SER	0	0.036	0.009	2.815	-2.939	-0.074	0.539	-1.370	-2.034	-0.007
6	A	49	PHE	0	0.049	0.013	2.273	-4.851	-0.520	3.737	-2.585	-5.483	-0.009
7	A	50	ILE	0	0.015	0.005	3.300	0.770	0.461	0.049	0.734	-0.475	0.000
8	A	51	GLU	-1	-0.796	-0.864	4.702	0.404	0.519	-0.001	-0.007	-0.107	0.000
9	A	52	MET	0	0.004	0.026	2.355	-2.589	-1.094	2.367	-0.935	-2.926	0.008
10	A	53	MET	0	-0.018	-0.013	4.616	-0.813	-0.606	-0.001	-0.019	-0.187	0.000
11	A	54	THR	0	-0.034	-0.032	7.235	-0.497	-0.497	0.000	0.000	0.000	0.000
12	A	55	PRO	0	0.011	0.004	7.452	-0.123	-0.123	0.000	0.000	0.000	0.000
13	A	56	HIS	0	0.010	0.013	6.964	0.041	0.041	0.000	0.000	0.000	0.000
14	A	57	HIS	1	0.806	0.882	9.073	-0.462	-0.462	0.000	0.000	0.000	0.000
15	A	58	GLN	0	-0.030	-0.020	12.274	-0.062	-0.062	0.000	0.000	0.000	0.000
16	A	59	ASP	-1	-0.862	-0.931	10.641	0.174	0.174	0.000	0.000	0.000	0.000
17	A	60	ALA	0	-0.030	-0.028	13.713	-0.054	-0.054	0.000	0.000	0.000	0.000
18	A	61	ILE	0	-0.019	-0.007	15.395	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	62	ASP	-1	-0.821	-0.898	17.415	0.077	0.077	0.000	0.000	0.000	0.000
20	A	63	MET	0	-0.027	-0.020	16.838	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	64	ALA	0	-0.051	-0.022	19.713	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	65	GLU	-1	-0.862	-0.948	21.563	0.005	0.005	0.000	0.000	0.000	0.000
23	A	66	MET	0	-0.029	-0.001	22.734	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	67	ALA	0	0.019	0.004	23.638	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	68	LEU	0	-0.033	-0.018	25.495	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	69	GLN	0	-0.024	0.004	27.910	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	70	LYS	1	0.855	0.916	27.726	0.007	0.007	0.000	0.000	0.000	0.000
28	A	71	ALA	0	-0.051	-0.002	26.894	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	72	GLU	-1	-0.830	-0.919	28.792	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	73	HIS	1	0.810	0.909	29.529	0.083	0.083	0.000	0.000	0.000	0.000
31	A	74	PRO	0	0.014	0.006	29.972	0.000	0.000	0.000	0.000	0.000	0.000
32	A	75	GLU	-1	-0.872	-0.954	28.718	-0.088	-0.088	0.000	0.000	0.000	0.000
33	A	76	LEU	0	0.024	0.021	23.302	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	77	LYS	1	0.871	0.939	25.553	0.039	0.039	0.000	0.000	0.000	0.000
35	A	78	LYS	1	0.871	0.953	27.453	0.099	0.099	0.000	0.000	0.000	0.000
36	A	79	LEU	0	0.001	0.002	20.307	0.001	0.001	0.000	0.000	0.000	0.000
37	A	80	ALA	0	0.024	0.017	22.265	0.002	0.002	0.000	0.000	0.000	0.000
38	A	81	ARG	1	0.941	0.950	22.604	0.058	0.058	0.000	0.000	0.000	0.000
39	A	82	ASN	0	-0.059	-0.012	21.870	0.015	0.015	0.000	0.000	0.000	0.000
40	A	83	ILE	0	0.019	0.010	17.274	0.005	0.005	0.000	0.000	0.000	0.000
41	A	84	ILE	0	0.037	0.022	18.855	0.018	0.018	0.000	0.000	0.000	0.000
42	A	85	ARG	1	0.804	0.882	20.528	0.096	0.096	0.000	0.000	0.000	0.000
43	A	86	ASP	-1	-0.810	-0.876	18.150	-0.090	-0.090	0.000	0.000	0.000	0.000
44	A	87	GLN	0	0.034	0.001	13.704	0.069	0.069	0.000	0.000	0.000	0.000
45	A	88	GLU	-1	-0.862	-0.939	16.083	0.096	0.096	0.000	0.000	0.000	0.000
46	A	89	ARG	1	0.735	0.874	16.677	0.078	0.078	0.000	0.000	0.000	0.000
47	A	90	GLU	-1	-0.772	-0.878	13.217	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	91	ILE	0	0.020	0.021	13.065	0.050	0.050	0.000	0.000	0.000	0.000
49	A	92	LYS	1	0.891	0.947	14.623	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	93	GLU	-1	-0.889	-0.946	14.956	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	94	MET	0	0.026	0.025	9.773	0.047	0.047	0.000	0.000	0.000	0.000
52	A	95	LYS	1	0.896	0.949	12.500	-0.177	-0.177	0.000	0.000	0.000	0.000
53	A	96	THR	0	-0.101	-0.061	14.445	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	97	TRP	0	0.066	0.019	11.693	0.008	0.008	0.000	0.000	0.000	0.000
55	A	98	TYR	0	-0.052	-0.041	8.590	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	99	GLN	0	0.001	0.014	12.789	0.016	0.016	0.000	0.000	0.000	0.000
57	A	100	GLN	0	-0.009	-0.008	16.179	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	101	TRP	0	-0.042	-0.019	9.574	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	102	PHE	0	0.021	-0.005	9.501	0.017	0.017	0.000	0.000	0.000	0.000
60	A	103	LYS	1	0.835	0.921	14.709	-0.052	-0.052	0.000	0.000	0.000	0.000
61	A	104	ARG	1	0.889	0.962	10.144	-0.366	-0.366	0.000	0.000	0.000	0.000
62	A	105	PRO	0	-0.002	-0.012	15.221	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	106	VAL	0	0.028	0.005	9.503	0.006	0.006	0.000	0.000	0.000	0.000
64	A	107	PRO	0	-0.033	-0.001	9.459	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	108	ALA	0	0.032	0.017	10.619	0.035	0.035	0.000	0.000	0.000	0.000
66	A	126	MET	0	-0.011	0.007	12.906	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	127	ASP	-1	-0.903	-0.950	14.795	0.011	0.011	0.000	0.000	0.000	0.000
68	A	128	LEU	0	0.084	0.019	18.364	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	129	ASP	-1	-0.893	-0.939	20.670	0.022	0.022	0.000	0.000	0.000	0.000
70	A	130	ALA	0	-0.004	0.004	21.880	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	131	LEU	0	-0.031	-0.021	20.898	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	132	ALA	0	-0.062	-0.030	23.595	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	133	THR	0	-0.037	-0.039	26.390	0.000	0.000	0.000	0.000	0.000	0.000
74	A	134	ALA	0	0.000	0.016	26.165	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	135	GLN	0	-0.034	-0.020	28.239	0.003	0.003	0.000	0.000	0.000	0.000
76	A	136	ASN	0	-0.035	-0.008	29.037	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	137	PHE	0	0.128	0.069	24.097	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	138	ASP	-1	-0.696	-0.850	25.092	-0.078	-0.078	0.000	0.000	0.000	0.000
79	A	139	ARG	1	0.864	0.924	24.505	0.077	0.077	0.000	0.000	0.000	0.000
80	A	140	GLU	-1	-0.749	-0.816	21.493	-0.103	-0.103	0.000	0.000	0.000	0.000
81	A	141	PHE	0	0.034	0.011	20.439	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	142	ILE	0	-0.035	-0.024	19.533	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	143	ARG	1	0.771	0.848	19.261	0.080	0.080	0.000	0.000	0.000	0.000
84	A	144	GLN	0	-0.019	-0.017	16.331	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	145	MET	0	0.054	0.022	14.951	-0.031	-0.031	0.000	0.000	0.000	0.000
86	A	146	ILE	0	-0.049	-0.013	15.072	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	147	PRO	0	-0.028	-0.025	13.041	-0.076	-0.076	0.000	0.000	0.000	0.000
88	A	148	HIS	0	0.042	0.019	10.077	-0.224	-0.224	0.000	0.000	0.000	0.000
89	A	149	HIS	0	0.009	-0.003	10.218	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	150	GLN	0	-0.014	-0.015	10.711	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	151	MET	0	-0.008	0.009	3.102	-0.990	-0.501	0.067	-0.087	-0.469	0.000
92	A	152	ALA	0	0.050	0.027	5.940	-0.292	-0.292	0.000	0.000	0.000	0.000
93	A	153	VAL	0	-0.005	-0.012	7.406	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	154	MET	0	-0.015	0.010	4.600	-0.210	-0.097	-0.001	-0.008	-0.105	0.000
95	A	155	MET	0	-0.040	-0.016	2.456	-6.890	-3.357	3.845	-1.531	-5.847	0.017
96	A	156	ALA	0	0.033	0.011	3.509	-1.615	-0.885	0.044	-0.056	-0.718	-0.001
97	A	157	SER	0	-0.039	-0.040	6.297	-0.148	-0.148	0.000	0.000	0.000	0.000
98	A	158	ASN	0	-0.004	0.000	2.166	-8.217	-7.055	6.293	-2.975	-4.481	-0.034
99	A	159	LEU	0	0.039	0.028	2.516	-1.845	-0.323	0.677	-0.549	-1.649	-0.002
100	A	160	LYS	1	0.805	0.890	3.672	1.318	1.437	0.014	0.002	-0.135	0.000
101	A	161	THR	0	-0.114	-0.061	6.064	0.494	0.494	0.000	0.000	0.000	0.000
102	A	162	ASN	0	-0.075	-0.045	3.994	1.149	1.569	0.000	-0.084	-0.337	0.000
103	A	163	THR	0	-0.021	-0.030	6.345	0.335	0.335	0.000	0.000	0.000	0.000
104	A	164	GLU	-1	-0.855	-0.917	8.494	-0.302	-0.302	0.000	0.000	0.000	0.000
105	A	165	ARG	1	0.808	0.909	9.829	0.368	0.368	0.000	0.000	0.000	0.000
106	A	166	PRO	0	0.028	0.012	11.953	-0.065	-0.065	0.000	0.000	0.000	0.000
107	A	167	GLU	-1	-0.862	-0.947	13.005	-0.209	-0.209	0.000	0.000	0.000	0.000
108	A	168	MET	0	-0.019	-0.001	6.362	0.114	0.114	0.000	0.000	0.000	0.000
109	A	169	ASP	-1	-0.820	-0.898	10.159	-0.760	-0.760	0.000	0.000	0.000	0.000
110	A	170	LYS	1	0.859	0.920	11.378	0.232	0.232	0.000	0.000	0.000	0.000
111	A	171	LEU	0	0.009	0.000	9.736	0.013	0.013	0.000	0.000	0.000	0.000
112	A	172	MET	0	-0.041	0.009	7.186	0.090	0.090	0.000	0.000	0.000	0.000
113	A	173	ASP	-1	-0.806	-0.907	10.075	-0.660	-0.660	0.000	0.000	0.000	0.000
114	A	174	ASP	-1	-0.839	-0.894	13.424	-0.212	-0.212	0.000	0.000	0.000	0.000
115	A	175	ILE	0	0.029	0.037	9.608	0.028	0.028	0.000	0.000	0.000	0.000
116	A	176	ILE	0	-0.005	0.001	9.209	0.014	0.014	0.000	0.000	0.000	0.000
117	A	177	ARG	1	0.822	0.906	12.402	0.327	0.327	0.000	0.000	0.000	0.000
118	A	178	SER	0	-0.030	-0.029	15.849	0.026	0.026	0.000	0.000	0.000	0.000
119	A	179	GLN	0	0.088	0.036	12.602	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	180	SER	0	0.008	-0.022	14.012	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	181	ALA	0	-0.073	-0.023	15.918	0.011	0.011	0.000	0.000	0.000	0.000
122	A	182	GLU	-1	-0.803	-0.916	17.833	-0.135	-0.135	0.000	0.000	0.000	0.000
123	A	183	ILE	0	0.013	0.007	13.250	0.016	0.016	0.000	0.000	0.000	0.000
124	A	184	LYS	1	0.873	0.928	17.927	0.406	0.406	0.000	0.000	0.000	0.000
125	A	185	GLN	0	-0.023	-0.003	21.045	0.021	0.021	0.000	0.000	0.000	0.000
126	A	186	MET	0	0.023	0.027	17.346	0.021	0.021	0.000	0.000	0.000	0.000
127	A	187	LYS	1	0.887	0.938	17.024	0.383	0.383	0.000	0.000	0.000	0.000
128	A	188	GLN	0	-0.040	-0.008	22.609	0.000	0.000	0.000	0.000	0.000	0.000
129	A	189	TRP	0	0.016	-0.007	24.247	0.011	0.011	0.000	0.000	0.000	0.000
130	A	190	TYR	0	0.056	0.029	24.357	0.015	0.015	0.000	0.000	0.000	0.000
131	A	191	GLN	0	-0.053	-0.031	25.918	0.016	0.016	0.000	0.000	0.000	0.000
132	A	192	ASN	0	0.001	-0.007	29.082	0.004	0.004	0.000	0.000	0.000	0.000
133	A	193	TRP	0	-0.045	-0.018	26.705	0.007	0.007	0.000	0.000	0.000	0.000
134	A	194	TYR	0	-0.084	-0.060	27.391	0.006	0.006	0.000	0.000	0.000	0.000
135	A	195	GLY	0	-0.016	0.014	31.067	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:TRP)