FMO DATABASE

FMODB ID: 3928L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1366802.103732
FMO2-HF: Nuclear repulsion	1307110.12274
FMO2-HF: Total energy	-59691.980991
FMO2-MP2: Total energy	-59858.080642

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.
-30.613	-15.791	23.477	-12.292	-26.008	-0.036

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 : -0.041 / q_NPA : -0.032

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	-0.727	-0.864	3.175	-3.047	-0.540	0.077	-1.230	-1.355	0.000
4	A	47	GLN	0	-0.065	-0.038	5.683	0.311	0.311	0.000	0.000	0.000	0.000
5	A	48	SER	0	0.036	0.015	2.143	-5.074	-3.037	3.699	-2.360	-3.375	-0.011
6	A	49	PHE	0	0.061	0.022	2.414	-4.506	-0.004	1.795	-2.067	-4.229	-0.006
7	A	50	ILE	0	0.009	0.007	3.344	0.365	0.296	0.046	0.412	-0.389	0.000
8	A	51	GLU	-1	-0.835	-0.888	4.857	1.063	1.063	0.000	0.000	0.000	0.000
9	A	52	MET	0	0.013	0.021	2.138	-1.768	-0.908	2.826	-0.938	-2.749	0.005
10	A	53	MET	0	-0.020	-0.017	4.476	-0.698	-0.512	-0.001	-0.018	-0.168	0.000
11	A	54	THR	0	-0.039	-0.027	7.103	-0.471	-0.471	0.000	0.000	0.000	0.000
12	A	55	PRO	0	0.026	0.014	7.592	-0.138	-0.138	0.000	0.000	0.000	0.000
13	A	56	HIS	0	0.012	0.022	7.019	0.009	0.009	0.000	0.000	0.000	0.000
14	A	57	HIS	1	0.800	0.871	9.089	-0.305	-0.305	0.000	0.000	0.000	0.000
15	A	58	GLN	0	-0.004	0.002	12.173	-0.058	-0.058	0.000	0.000	0.000	0.000
16	A	59	ASP	-1	-0.841	-0.906	11.636	0.157	0.157	0.000	0.000	0.000	0.000
17	A	60	ALA	0	-0.056	-0.038	13.534	-0.053	-0.053	0.000	0.000	0.000	0.000
18	A	61	ILE	0	-0.038	-0.020	15.339	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	62	ASP	-1	-0.831	-0.913	17.187	0.097	0.097	0.000	0.000	0.000	0.000
20	A	63	MET	0	-0.037	-0.023	16.919	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	64	ALA	0	-0.070	-0.033	19.501	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	65	GLU	-1	-0.842	-0.951	21.432	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	66	MET	0	-0.056	0.006	22.847	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	67	ALA	0	0.023	0.001	24.028	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	68	LEU	0	-0.067	-0.029	25.805	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	69	GLN	0	-0.072	-0.034	27.993	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	70	LYS	1	0.911	0.947	27.328	0.001	0.001	0.000	0.000	0.000	0.000
28	A	71	ALA	0	-0.051	-0.004	27.320	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	72	GLU	-1	-0.916	-0.966	29.077	-0.065	-0.065	0.000	0.000	0.000	0.000
30	A	73	HIS	1	0.804	0.892	29.958	0.095	0.095	0.000	0.000	0.000	0.000
31	A	74	PRO	0	0.014	0.000	30.230	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	75	GLU	-1	-0.902	-0.970	28.779	-0.110	-0.110	0.000	0.000	0.000	0.000
33	A	76	LEU	0	0.028	0.024	23.804	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	77	LYS	1	0.945	0.985	25.641	0.049	0.049	0.000	0.000	0.000	0.000
35	A	78	LYS	1	0.885	0.948	27.049	0.128	0.128	0.000	0.000	0.000	0.000
36	A	79	LEU	0	0.004	0.002	20.606	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	80	ALA	0	0.026	0.022	22.482	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	81	ARG	1	0.988	0.987	22.884	0.079	0.079	0.000	0.000	0.000	0.000
39	A	82	ASN	0	-0.071	-0.032	22.844	0.017	0.017	0.000	0.000	0.000	0.000
40	A	83	ILE	0	0.060	0.031	17.552	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	84	ILE	0	0.034	0.022	19.148	0.010	0.010	0.000	0.000	0.000	0.000
42	A	85	ARG	1	0.853	0.931	20.674	0.137	0.137	0.000	0.000	0.000	0.000
43	A	86	ASP	-1	-0.851	-0.932	18.632	-0.151	-0.151	0.000	0.000	0.000	0.000
44	A	87	GLN	0	0.036	0.005	14.240	0.060	0.060	0.000	0.000	0.000	0.000
45	A	88	GLU	-1	-0.878	-0.944	16.159	0.078	0.078	0.000	0.000	0.000	0.000
46	A	89	ARG	1	0.828	0.929	18.210	0.154	0.154	0.000	0.000	0.000	0.000
47	A	90	GLU	-1	-0.821	-0.916	13.516	-0.133	-0.133	0.000	0.000	0.000	0.000
48	A	91	ILE	0	0.021	0.023	12.930	0.038	0.038	0.000	0.000	0.000	0.000
49	A	92	LYS	1	0.927	0.971	14.582	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	93	GLU	-1	-0.930	-0.977	15.123	-0.116	-0.116	0.000	0.000	0.000	0.000
51	A	94	MET	0	0.035	0.026	9.885	0.033	0.033	0.000	0.000	0.000	0.000
52	A	95	LYS	1	0.927	0.980	12.619	-0.169	-0.169	0.000	0.000	0.000	0.000
53	A	96	THR	0	-0.101	-0.063	14.616	0.007	0.007	0.000	0.000	0.000	0.000
54	A	97	TRP	0	0.049	0.015	11.541	0.007	0.007	0.000	0.000	0.000	0.000
55	A	98	TYR	0	-0.041	-0.040	8.556	-0.053	-0.053	0.000	0.000	0.000	0.000
56	A	99	GLN	0	-0.034	-0.018	12.813	0.033	0.033	0.000	0.000	0.000	0.000
57	A	100	GLN	0	-0.027	-0.012	16.267	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	101	TRP	0	0.001	-0.002	9.624	0.000	0.000	0.000	0.000	0.000	0.000
59	A	102	PHE	0	0.026	0.005	9.317	0.024	0.024	0.000	0.000	0.000	0.000
60	A	103	LYS	1	0.821	0.921	14.723	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	104	ARG	1	0.929	0.966	11.342	-0.492	-0.492	0.000	0.000	0.000	0.000
62	A	105	PRO	0	-0.012	-0.014	15.510	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	106	VAL	0	0.012	0.005	9.799	0.018	0.018	0.000	0.000	0.000	0.000
64	A	107	PRO	0	-0.018	0.009	9.485	-0.051	-0.051	0.000	0.000	0.000	0.000
65	A	108	ALA	0	0.029	0.016	10.696	0.045	0.045	0.000	0.000	0.000	0.000
66	A	126	MET	0	-0.018	-0.011	13.390	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	127	ASP	-1	-0.904	-0.951	14.977	0.051	0.051	0.000	0.000	0.000	0.000
68	A	128	LEU	0	0.073	0.013	18.581	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	129	ASP	-1	-0.889	-0.930	20.838	0.044	0.044	0.000	0.000	0.000	0.000
70	A	130	ALA	0	-0.037	-0.025	21.968	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	131	LEU	0	-0.035	-0.027	21.329	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	132	ALA	0	-0.086	-0.056	23.823	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	133	THR	0	-0.045	-0.021	26.632	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	134	ALA	0	-0.002	0.020	26.417	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	135	GLN	0	0.014	0.008	28.493	0.004	0.004	0.000	0.000	0.000	0.000
76	A	136	ASN	0	-0.058	-0.030	29.037	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	137	PHE	0	0.118	0.059	24.383	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	138	ASP	-1	-0.678	-0.841	25.532	-0.091	-0.091	0.000	0.000	0.000	0.000
79	A	139	ARG	1	0.874	0.935	24.803	0.084	0.084	0.000	0.000	0.000	0.000
80	A	140	GLU	-1	-0.767	-0.862	21.945	-0.095	-0.095	0.000	0.000	0.000	0.000
81	A	141	PHE	0	0.025	0.007	20.748	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	142	ILE	0	-0.027	-0.021	19.837	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	143	ARG	1	0.785	0.890	18.949	0.074	0.074	0.000	0.000	0.000	0.000
84	A	144	GLN	0	-0.015	-0.015	16.849	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	145	MET	0	0.051	0.020	15.291	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	146	ILE	0	-0.071	-0.019	15.002	-0.048	-0.048	0.000	0.000	0.000	0.000
87	A	147	PRO	0	0.016	0.001	13.223	-0.078	-0.078	0.000	0.000	0.000	0.000
88	A	148	HIS	0	0.043	0.028	10.534	-0.211	-0.211	0.000	0.000	0.000	0.000
89	A	149	HIS	0	-0.015	-0.029	10.177	-0.043	-0.043	0.000	0.000	0.000	0.000
90	A	150	GLN	0	-0.064	-0.042	10.949	-0.069	-0.069	0.000	0.000	0.000	0.000
91	A	151	MET	0	0.010	0.019	3.057	-0.924	-0.488	0.053	-0.085	-0.404	0.000
92	A	152	ALA	0	0.039	0.023	6.132	-0.380	-0.380	0.000	0.000	0.000	0.000
93	A	153	VAL	0	-0.032	-0.014	7.438	-0.121	-0.121	0.000	0.000	0.000	0.000
94	A	154	MET	0	-0.008	0.003	4.904	-0.055	-0.055	0.000	0.000	0.000	0.000
95	A	155	MET	0	-0.030	-0.014	2.672	-6.498	-2.841	2.334	-1.309	-4.682	0.015
96	A	156	ALA	0	0.040	0.009	3.572	-1.429	-0.674	0.045	-0.143	-0.657	-0.001
97	A	157	SER	0	-0.041	-0.036	6.328	-0.118	-0.118	0.000	0.000	0.000	0.000
98	A	158	ASN	0	-0.011	-0.003	2.118	-6.670	-9.618	12.076	-3.604	-5.524	-0.033
99	A	159	LEU	0	0.029	0.014	2.723	-2.215	-0.521	0.440	-0.541	-1.592	-0.001
100	A	160	LYS	1	0.847	0.910	3.555	1.691	1.833	0.019	0.021	-0.183	0.000
101	A	161	THR	0	-0.114	-0.049	5.894	0.617	0.617	0.000	0.000	0.000	0.000
102	A	162	ASN	0	-0.054	-0.040	3.129	0.606	1.669	0.068	-0.430	-0.701	-0.004
103	A	163	THR	0	-0.039	-0.033	5.908	0.706	0.706	0.000	0.000	0.000	0.000
104	A	164	GLU	-1	-0.914	-0.950	7.985	-0.576	-0.576	0.000	0.000	0.000	0.000
105	A	165	ARG	1	0.856	0.937	10.220	0.544	0.544	0.000	0.000	0.000	0.000
106	A	166	PRO	0	0.032	0.010	11.889	-0.085	-0.085	0.000	0.000	0.000	0.000
107	A	167	GLU	-1	-0.904	-0.962	13.066	-0.317	-0.317	0.000	0.000	0.000	0.000
108	A	168	MET	0	-0.022	-0.012	6.735	0.131	0.131	0.000	0.000	0.000	0.000
109	A	169	ASP	-1	-0.842	-0.892	9.961	-1.026	-1.026	0.000	0.000	0.000	0.000
110	A	170	LYS	1	0.868	0.924	11.444	0.350	0.350	0.000	0.000	0.000	0.000
111	A	171	LEU	0	0.009	-0.004	9.840	0.020	0.020	0.000	0.000	0.000	0.000
112	A	172	MET	0	-0.022	0.006	7.108	0.051	0.051	0.000	0.000	0.000	0.000
113	A	173	ASP	-1	-0.851	-0.923	10.075	-0.830	-0.830	0.000	0.000	0.000	0.000
114	A	174	ASP	-1	-0.865	-0.909	13.388	-0.320	-0.320	0.000	0.000	0.000	0.000
115	A	175	ILE	0	0.017	0.020	9.750	0.046	0.046	0.000	0.000	0.000	0.000
116	A	176	ILE	0	-0.003	0.003	9.259	0.035	0.035	0.000	0.000	0.000	0.000
117	A	177	ARG	1	0.895	0.953	12.576	0.476	0.476	0.000	0.000	0.000	0.000
118	A	178	SER	0	-0.051	-0.038	16.161	0.038	0.038	0.000	0.000	0.000	0.000
119	A	179	GLN	0	0.124	0.052	12.225	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	180	SER	0	-0.014	-0.032	14.253	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	181	ALA	0	-0.089	-0.043	15.980	0.032	0.032	0.000	0.000	0.000	0.000
122	A	182	GLU	-1	-0.815	-0.905	17.923	-0.201	-0.201	0.000	0.000	0.000	0.000
123	A	183	ILE	0	-0.006	0.002	13.628	0.026	0.026	0.000	0.000	0.000	0.000
124	A	184	LYS	1	0.890	0.944	18.277	0.501	0.501	0.000	0.000	0.000	0.000
125	A	185	GLN	0	-0.016	-0.004	21.215	0.019	0.019	0.000	0.000	0.000	0.000
126	A	186	MET	0	0.032	0.023	17.602	0.030	0.030	0.000	0.000	0.000	0.000
127	A	187	LYS	1	0.941	0.971	18.468	0.394	0.394	0.000	0.000	0.000	0.000
128	A	188	GLN	0	-0.029	-0.006	23.111	0.005	0.005	0.000	0.000	0.000	0.000
129	A	189	TRP	0	0.016	-0.002	24.353	0.013	0.013	0.000	0.000	0.000	0.000
130	A	190	TYR	0	0.035	0.028	24.472	0.018	0.018	0.000	0.000	0.000	0.000
131	A	191	GLN	0	-0.021	-0.017	26.117	0.021	0.021	0.000	0.000	0.000	0.000
132	A	192	ASN	0	0.006	0.004	29.145	0.007	0.007	0.000	0.000	0.000	0.000
133	A	193	TRP	0	-0.056	-0.026	26.999	0.009	0.009	0.000	0.000	0.000	0.000
134	A	194	TYR	0	-0.020	-0.021	27.529	0.008	0.008	0.000	0.000	0.000	0.000
135	A	195	GLY	0	-0.033	0.011	31.006	0.005	0.005	0.000	0.000	0.000	0.000

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