FMO DATABASE

FMODB ID: 52YYZ

Calculation Name: 2F3L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F3L

Chain ID: A

ChEMBL ID:

UniProt ID: B1WVN5

Base Structure: X-ray

Registration Date: 2023-06-22

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	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1101178.344608
FMO2-HF: Nuclear repulsion	1051367.964601
FMO2-HF: Total energy	-49810.380007
FMO2-MP2: Total energy	-49954.85968

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:7:ALA)

Summations of interaction energy for fragment #1(A:7:ALA)

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.
-5.753	-1.085	1.414	-2.181	-3.903	-0.009

Interaction energy analysis for fragmet #1(A:7:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.018

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	9	TYR	0	-0.014	-0.008	2.373	-1.105	1.565	0.932	-1.571	-2.032	-0.007
4	A	10	GLU	-1	-0.905	-0.966	6.204	-0.423	-0.423	0.000	0.000	0.000	0.000
5	A	11	ASP	-1	-0.872	-0.916	9.956	-0.148	-0.148	0.000	0.000	0.000	0.000
6	A	12	VAL	0	-0.059	-0.015	8.362	0.070	0.070	0.000	0.000	0.000	0.000
7	A	13	LYS	1	0.908	0.941	11.616	0.143	0.143	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.024	-0.007	7.243	0.032	0.032	0.000	0.000	0.000	0.000
9	A	15	ILE	0	-0.007	-0.016	11.843	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	16	GLY	0	-0.004	0.008	15.264	0.028	0.028	0.000	0.000	0.000	0.000
11	A	17	GLU	-1	-0.975	-0.974	10.455	-0.141	-0.141	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.849	-0.915	12.920	-0.264	-0.264	0.000	0.000	0.000	0.000
13	A	19	PHE	0	-0.112	-0.067	5.614	0.003	0.003	0.000	0.000	0.000	0.000
14	A	20	SER	0	-0.008	-0.018	10.363	-0.069	-0.069	0.000	0.000	0.000	0.000
15	A	21	GLY	0	-0.013	0.001	12.865	0.037	0.037	0.000	0.000	0.000	0.000
16	A	22	LYS	1	0.866	0.950	7.645	0.207	0.207	0.000	0.000	0.000	0.000
17	A	23	SER	0	-0.021	-0.018	7.727	-0.151	-0.151	0.000	0.000	0.000	0.000
18	A	24	LEU	0	-0.039	-0.029	3.177	-0.496	-0.089	0.050	-0.085	-0.373	0.000
19	A	25	THR	0	0.052	0.027	4.977	-0.375	-0.356	-0.001	-0.001	-0.016	0.000
20	A	26	TYR	0	-0.098	-0.048	4.228	-0.942	-0.753	-0.001	-0.025	-0.164	0.000
21	A	27	ALA	0	-0.017	0.017	2.685	-1.811	-0.895	0.426	-0.469	-0.873	-0.001
22	A	28	GLN	0	-0.020	-0.005	3.566	1.918	2.385	0.008	-0.030	-0.445	-0.001
23	A	29	PHE	0	0.009	0.004	5.367	-0.266	-0.266	0.000	0.000	0.000	0.000
24	A	30	THR	0	0.026	-0.002	8.042	0.181	0.181	0.000	0.000	0.000	0.000
25	A	31	ASN	0	-0.092	-0.054	11.166	0.058	0.058	0.000	0.000	0.000	0.000
26	A	32	ALA	0	-0.002	0.010	9.860	0.042	0.042	0.000	0.000	0.000	0.000
27	A	33	ASP	-1	-0.890	-0.917	11.869	-0.289	-0.289	0.000	0.000	0.000	0.000
28	A	34	LEU	0	0.000	-0.018	8.868	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	35	THR	0	-0.043	-0.061	13.022	0.011	0.011	0.000	0.000	0.000	0.000
30	A	36	ASP	-1	-0.920	-0.965	16.235	-0.198	-0.198	0.000	0.000	0.000	0.000
31	A	37	SER	0	-0.047	0.000	12.244	0.014	0.014	0.000	0.000	0.000	0.000
32	A	38	ASN	0	0.014	0.028	13.725	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	39	PHE	0	-0.009	-0.022	7.615	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	40	SER	0	0.005	-0.014	12.396	-0.025	-0.025	0.000	0.000	0.000	0.000
35	A	41	GLU	-1	-0.909	-0.976	14.631	-0.255	-0.255	0.000	0.000	0.000	0.000
36	A	42	ALA	0	-0.060	-0.006	9.560	0.002	0.002	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.827	-0.895	9.704	-0.614	-0.614	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.028	-0.019	6.580	-0.249	-0.249	0.000	0.000	0.000	0.000
39	A	45	ARG	1	0.890	0.924	8.788	0.445	0.445	0.000	0.000	0.000	0.000
40	A	46	GLY	0	-0.024	-0.011	8.852	-0.202	-0.202	0.000	0.000	0.000	0.000
41	A	47	ALA	0	-0.039	-0.005	7.233	-0.146	-0.146	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.015	-0.014	7.582	0.412	0.412	0.000	0.000	0.000	0.000
43	A	49	PHE	0	0.016	0.008	8.675	-0.238	-0.238	0.000	0.000	0.000	0.000
44	A	50	ASN	0	0.022	-0.008	11.161	0.193	0.193	0.000	0.000	0.000	0.000
45	A	51	GLY	0	0.033	0.009	13.516	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	52	SER	0	-0.008	0.012	11.957	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	53	ALA	0	-0.012	-0.021	14.216	0.043	0.043	0.000	0.000	0.000	0.000
48	A	54	LEU	0	0.006	0.012	11.800	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	55	ILE	0	-0.029	-0.023	15.576	0.026	0.026	0.000	0.000	0.000	0.000
50	A	56	GLY	0	0.047	0.024	18.732	0.004	0.004	0.000	0.000	0.000	0.000
51	A	57	ALA	0	-0.023	0.011	14.775	0.008	0.008	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.848	-0.934	16.331	-0.253	-0.253	0.000	0.000	0.000	0.000
53	A	59	LEU	0	-0.033	-0.031	12.845	-0.049	-0.049	0.000	0.000	0.000	0.000
54	A	60	HIS	0	-0.004	0.012	15.823	0.002	0.002	0.000	0.000	0.000	0.000
55	A	61	GLY	0	0.029	0.006	17.570	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	62	ALA	0	-0.023	-0.003	12.944	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	63	ASP	-1	-0.874	-0.932	13.266	-0.382	-0.382	0.000	0.000	0.000	0.000
58	A	64	LEU	0	-0.024	-0.029	11.498	-0.114	-0.114	0.000	0.000	0.000	0.000
59	A	65	THR	0	-0.011	-0.017	13.319	0.022	0.022	0.000	0.000	0.000	0.000
60	A	66	ASN	0	-0.082	-0.051	13.511	-0.075	-0.075	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.034	0.040	12.032	-0.056	-0.056	0.000	0.000	0.000	0.000
62	A	68	LEU	0	-0.044	-0.033	12.183	0.135	0.135	0.000	0.000	0.000	0.000
63	A	69	ALA	0	0.012	0.009	12.628	-0.115	-0.115	0.000	0.000	0.000	0.000
64	A	70	TYR	0	-0.007	-0.006	14.948	0.099	0.099	0.000	0.000	0.000	0.000
65	A	71	LEU	0	-0.031	-0.026	16.555	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	72	THR	0	0.025	0.028	14.466	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	73	SER	0	-0.052	-0.028	17.151	0.056	0.056	0.000	0.000	0.000	0.000
68	A	74	PHE	0	0.064	0.023	14.281	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	75	LYS	1	0.896	0.942	18.893	0.239	0.239	0.000	0.000	0.000	0.000
70	A	76	GLY	0	0.030	0.011	21.394	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	77	ALA	0	-0.019	0.017	18.094	0.006	0.006	0.000	0.000	0.000	0.000
72	A	78	ASP	-1	-0.858	-0.910	19.299	-0.202	-0.202	0.000	0.000	0.000	0.000
73	A	79	LEU	0	0.017	-0.008	16.729	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	80	THR	0	-0.031	-0.033	19.866	0.006	0.006	0.000	0.000	0.000	0.000
75	A	81	ASN	0	-0.009	-0.030	20.977	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	82	ALA	0	-0.008	0.027	17.067	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	83	VAL	0	-0.022	-0.021	17.316	0.034	0.034	0.000	0.000	0.000	0.000
78	A	84	LEU	0	-0.013	-0.012	16.573	-0.055	-0.055	0.000	0.000	0.000	0.000
79	A	85	THR	0	0.045	0.015	18.020	0.010	0.010	0.000	0.000	0.000	0.000
80	A	86	GLU	-1	-0.940	-0.986	18.215	-0.278	-0.278	0.000	0.000	0.000	0.000
81	A	87	ALA	0	-0.011	0.027	16.574	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	88	ILE	0	-0.031	-0.014	16.887	0.054	0.054	0.000	0.000	0.000	0.000
83	A	89	MET	0	-0.043	-0.020	16.378	-0.060	-0.060	0.000	0.000	0.000	0.000
84	A	90	MET	0	0.049	0.026	18.835	0.043	0.043	0.000	0.000	0.000	0.000
85	A	91	ARG	1	0.840	0.922	20.127	0.177	0.177	0.000	0.000	0.000	0.000
86	A	92	THR	0	-0.021	-0.011	18.025	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	93	LYS	1	0.926	0.978	20.627	0.225	0.225	0.000	0.000	0.000	0.000
88	A	94	PHE	0	0.061	0.020	19.213	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.916	-0.969	22.971	-0.178	-0.178	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.933	-0.982	24.817	-0.166	-0.166	0.000	0.000	0.000	0.000
91	A	97	ALA	0	-0.021	0.023	21.906	0.001	0.001	0.000	0.000	0.000	0.000
92	A	98	LYS	1	0.947	0.973	23.281	0.183	0.183	0.000	0.000	0.000	0.000
93	A	99	ILE	0	0.054	0.014	22.792	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	100	THR	0	-0.024	-0.002	24.469	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	101	GLY	0	0.029	0.019	25.163	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	102	ALA	0	-0.007	0.013	21.750	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	103	ASP	-1	-0.775	-0.847	21.632	-0.193	-0.193	0.000	0.000	0.000	0.000
98	A	104	PHE	0	0.033	-0.010	21.338	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	105	SER	0	0.033	-0.013	22.982	0.015	0.015	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.078	-0.039	22.799	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	107	ALA	0	0.018	0.035	20.918	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	108	VAL	0	-0.084	-0.042	21.481	0.029	0.029	0.000	0.000	0.000	0.000
103	A	109	LEU	0	0.002	0.000	21.171	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	110	ASP	-1	-0.826	-0.917	23.786	-0.214	-0.214	0.000	0.000	0.000	0.000
105	A	111	VAL	0	0.014	-0.010	26.160	0.002	0.002	0.000	0.000	0.000	0.000
106	A	112	TYR	0	-0.010	-0.002	28.405	0.011	0.011	0.000	0.000	0.000	0.000
107	A	113	GLU	-1	-0.807	-0.920	24.058	-0.208	-0.208	0.000	0.000	0.000	0.000
108	A	114	VAL	0	0.005	0.003	27.045	0.001	0.001	0.000	0.000	0.000	0.000
109	A	115	ASP	-1	-0.893	-0.950	28.539	-0.125	-0.125	0.000	0.000	0.000	0.000
110	A	116	LYS	1	0.929	0.969	29.189	0.139	0.139	0.000	0.000	0.000	0.000
111	A	117	LEU	0	-0.038	-0.019	24.144	0.005	0.005	0.000	0.000	0.000	0.000
112	A	138	CYS	0	-0.024	0.001	28.724	0.010	0.010	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.951	-0.954	31.591	-0.110	-0.110	0.000	0.000	0.000	0.000
114	A	120	ARG	1	0.801	0.897	26.082	0.182	0.182	0.000	0.000	0.000	0.000
115	A	121	ALA	0	-0.029	0.011	29.283	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	122	ASP	-1	-0.890	-0.947	29.558	-0.127	-0.127	0.000	0.000	0.000	0.000
117	A	123	GLY	0	0.028	0.008	29.087	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	124	VAL	0	-0.023	-0.024	28.975	0.000	0.000	0.000	0.000	0.000	0.000
119	A	125	ASN	0	0.008	0.018	21.462	0.008	0.008	0.000	0.000	0.000	0.000
120	A	126	PRO	0	-0.033	-0.029	24.254	0.008	0.008	0.000	0.000	0.000	0.000
121	A	127	LYS	1	0.894	0.951	17.841	0.298	0.298	0.000	0.000	0.000	0.000
122	A	128	THR	0	-0.032	-0.017	22.313	0.006	0.006	0.000	0.000	0.000	0.000
123	A	129	GLY	0	-0.037	-0.011	24.998	0.011	0.011	0.000	0.000	0.000	0.000
124	A	130	VAL	0	-0.011	0.004	26.283	0.012	0.012	0.000	0.000	0.000	0.000
125	A	131	SER	0	0.005	0.002	27.768	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	132	THR	0	0.052	0.009	26.083	0.001	0.001	0.000	0.000	0.000	0.000
127	A	133	ARG	1	0.903	0.937	27.984	0.112	0.112	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.949	-0.981	31.005	-0.111	-0.111	0.000	0.000	0.000	0.000
129	A	135	SER	0	-0.061	-0.022	25.808	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	136	LEU	0	0.003	-0.005	25.458	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	137	ARG	1	0.864	0.939	27.710	0.162	0.162	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ALA)