FMO DATABASE

FMODB ID: 5RGQZ

Calculation Name: 1F15-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1F15

Chain ID: A

ChEMBL ID:

UniProt ID: P69466

Base Structure: X-ray

Registration Date: 2025-09-02

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	157
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1467537.023332
FMO2-HF: Nuclear repulsion	1406776.818545
FMO2-HF: Total energy	-60760.204787
FMO2-MP2: Total energy	-60938.719939

3D Structure Molmil

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:62:GLU)

Summations of interaction energy for fragment #1(A:62:GLU)

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.
4.219	6.155	0.101	-0.559	-1.476	0.002

Interaction energy analysis for fragmet #1(A:62:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.014

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	64	CYS	0	0.015	0.009	3.829	-0.139	0.972	-0.009	-0.353	-0.749	0.002
9	A	70	PHE	0	-0.026	-0.010	4.797	-0.319	-0.217	-0.001	-0.012	-0.088	0.000
45	A	106	ARG	1	0.813	0.893	2.731	9.052	9.571	0.111	-0.154	-0.476	0.000
104	A	165	LYS	1	0.962	0.975	4.044	-4.994	-4.790	0.000	-0.040	-0.163	0.000
4	A	65	ARG	1	0.863	0.933	6.248	4.180	4.180	0.000	0.000	0.000	0.000
5	A	66	PRO	0	0.038	0.022	8.836	-0.068	-0.068	0.000	0.000	0.000	0.000
6	A	67	GLY	0	0.020	0.003	12.071	0.212	0.212	0.000	0.000	0.000	0.000
7	A	68	TYR	0	-0.040	-0.010	10.613	0.289	0.289	0.000	0.000	0.000	0.000
8	A	69	THR	0	-0.001	-0.010	10.095	-0.156	-0.156	0.000	0.000	0.000	0.000
10	A	71	THR	0	0.016	-0.001	9.799	0.241	0.241	0.000	0.000	0.000	0.000
11	A	72	SER	0	-0.052	-0.054	10.977	-0.188	-0.188	0.000	0.000	0.000	0.000
12	A	73	ILE	0	-0.018	-0.001	13.289	0.240	0.240	0.000	0.000	0.000	0.000
13	A	74	THR	0	-0.008	-0.015	16.054	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	75	LEU	0	-0.061	-0.037	17.592	0.065	0.065	0.000	0.000	0.000	0.000
15	A	76	LYS	1	0.900	0.941	20.181	0.432	0.432	0.000	0.000	0.000	0.000
16	A	77	PRO	0	-0.025	-0.003	22.025	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	78	PRO	0	-0.004	0.002	24.883	0.011	0.011	0.000	0.000	0.000	0.000
18	A	79	LYS	1	0.905	0.964	27.985	0.101	0.101	0.000	0.000	0.000	0.000
19	A	80	ILE	0	-0.103	-0.045	26.107	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	81	ASP	-1	-0.825	-0.915	30.407	-0.087	-0.087	0.000	0.000	0.000	0.000
21	A	82	ARG	1	0.958	0.968	32.172	-0.057	-0.057	0.000	0.000	0.000	0.000
22	A	83	GLY	0	-0.048	-0.016	31.619	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	84	SER	0	-0.020	0.002	31.973	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	85	TYR	0	0.020	-0.011	27.738	0.005	0.005	0.000	0.000	0.000	0.000
25	A	86	TYR	0	0.024	0.013	24.745	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	87	GLY	0	0.029	0.012	25.294	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	88	LYS	1	0.917	0.962	22.341	0.788	0.788	0.000	0.000	0.000	0.000
28	A	89	ARG	1	0.911	0.972	22.915	0.483	0.483	0.000	0.000	0.000	0.000
29	A	90	LEU	0	-0.037	-0.023	17.474	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	91	LEU	0	-0.014	-0.014	21.338	0.033	0.033	0.000	0.000	0.000	0.000
31	A	92	LEU	0	-0.001	0.008	16.370	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	93	PRO	0	0.054	0.022	19.183	0.102	0.102	0.000	0.000	0.000	0.000
33	A	94	ASP	-1	-0.848	-0.926	22.317	-0.895	-0.895	0.000	0.000	0.000	0.000
34	A	95	SER	0	0.011	0.004	22.050	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	96	VAL	0	-0.028	-0.033	17.899	-0.083	-0.083	0.000	0.000	0.000	0.000
36	A	97	THR	0	-0.088	-0.049	20.932	0.033	0.033	0.000	0.000	0.000	0.000
37	A	98	GLU	-1	-0.873	-0.919	23.497	-0.840	-0.840	0.000	0.000	0.000	0.000
38	A	99	TYR	0	-0.026	-0.021	22.473	0.029	0.029	0.000	0.000	0.000	0.000
39	A	100	ASP	-1	-0.790	-0.890	22.739	-0.936	-0.936	0.000	0.000	0.000	0.000
40	A	101	LYS	1	0.847	0.905	22.807	0.725	0.725	0.000	0.000	0.000	0.000
41	A	102	LYS	1	0.849	0.941	18.966	1.421	1.421	0.000	0.000	0.000	0.000
42	A	103	LEU	0	-0.005	-0.013	17.180	-0.050	-0.050	0.000	0.000	0.000	0.000
43	A	104	VAL	0	-0.020	-0.025	13.874	-0.289	-0.289	0.000	0.000	0.000	0.000
44	A	105	SER	0	-0.090	-0.071	10.363	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	107	LEU	0	0.000	-0.007	9.822	-0.420	-0.420	0.000	0.000	0.000	0.000
47	A	108	GLN	0	-0.054	-0.029	5.453	1.114	1.114	0.000	0.000	0.000	0.000
48	A	109	ILE	0	0.007	0.009	10.013	-0.163	-0.163	0.000	0.000	0.000	0.000
49	A	110	ARG	1	0.792	0.850	7.852	2.748	2.748	0.000	0.000	0.000	0.000
50	A	111	VAL	0	-0.004	0.002	12.285	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	112	ASN	0	-0.024	-0.010	14.054	0.177	0.177	0.000	0.000	0.000	0.000
52	A	113	PRO	0	0.034	0.020	16.582	-0.067	-0.067	0.000	0.000	0.000	0.000
53	A	114	LEU	0	-0.044	-0.014	19.847	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	115	PRO	0	0.003	-0.019	22.760	0.053	0.053	0.000	0.000	0.000	0.000
55	A	116	LYS	1	0.893	0.932	25.659	0.063	0.063	0.000	0.000	0.000	0.000
56	A	117	PHE	0	-0.076	-0.031	22.343	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	118	ASP	-1	-0.942	-0.966	25.245	0.216	0.216	0.000	0.000	0.000	0.000
58	A	119	SER	0	-0.005	-0.025	25.237	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	120	THR	0	-0.071	-0.040	24.083	0.066	0.066	0.000	0.000	0.000	0.000
60	A	121	VAL	0	-0.006	-0.002	21.582	-0.046	-0.046	0.000	0.000	0.000	0.000
61	A	122	TRP	0	-0.024	-0.009	21.160	0.068	0.068	0.000	0.000	0.000	0.000
62	A	123	VAL	0	0.040	0.013	17.836	-0.074	-0.074	0.000	0.000	0.000	0.000
63	A	124	THR	0	-0.020	-0.017	17.785	0.065	0.065	0.000	0.000	0.000	0.000
64	A	125	VAL	0	0.024	0.018	15.984	-0.066	-0.066	0.000	0.000	0.000	0.000
65	A	126	ARG	1	0.850	0.905	18.363	0.347	0.347	0.000	0.000	0.000	0.000
66	A	127	LYS	1	0.944	0.985	21.057	0.557	0.557	0.000	0.000	0.000	0.000
67	A	128	VAL	0	-0.024	0.001	23.030	0.051	0.051	0.000	0.000	0.000	0.000
68	A	129	PRO	0	-0.017	-0.011	26.241	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	130	ALA	0	0.079	0.032	28.992	0.028	0.028	0.000	0.000	0.000	0.000
70	A	131	SER	0	-0.073	-0.038	30.922	0.009	0.009	0.000	0.000	0.000	0.000
71	A	132	SER	0	-0.003	-0.011	30.593	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	133	ASP	-1	-0.812	-0.906	30.029	-0.384	-0.384	0.000	0.000	0.000	0.000
73	A	134	LEU	0	-0.016	-0.007	32.263	0.021	0.021	0.000	0.000	0.000	0.000
74	A	135	SER	0	-0.043	-0.044	28.472	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	136	VAL	0	0.064	0.048	30.459	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	137	ALA	0	0.051	0.011	31.613	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	138	ALA	0	0.030	0.020	32.618	0.019	0.019	0.000	0.000	0.000	0.000
78	A	139	ILE	0	-0.030	-0.032	27.167	0.004	0.004	0.000	0.000	0.000	0.000
79	A	140	SER	0	-0.022	0.010	28.122	0.009	0.009	0.000	0.000	0.000	0.000
80	A	141	ALA	0	0.031	0.006	29.773	0.018	0.018	0.000	0.000	0.000	0.000
81	A	142	MET	0	-0.048	-0.015	25.436	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	143	PHE	0	-0.020	-0.019	22.340	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	144	ALA	0	-0.030	-0.012	26.033	0.030	0.030	0.000	0.000	0.000	0.000
84	A	145	ASP	-1	-0.791	-0.863	26.138	-0.192	-0.192	0.000	0.000	0.000	0.000
85	A	146	GLY	0	0.012	0.012	24.139	0.013	0.013	0.000	0.000	0.000	0.000
86	A	147	ALA	0	-0.037	-0.017	22.956	0.008	0.008	0.000	0.000	0.000	0.000
87	A	148	SER	0	-0.040	-0.013	19.035	-0.068	-0.068	0.000	0.000	0.000	0.000
88	A	149	PRO	0	-0.019	0.001	14.991	0.072	0.072	0.000	0.000	0.000	0.000
89	A	150	VAL	0	-0.004	-0.001	17.218	-0.109	-0.109	0.000	0.000	0.000	0.000
90	A	151	LEU	0	-0.059	-0.026	13.430	0.127	0.127	0.000	0.000	0.000	0.000
91	A	152	VAL	0	0.002	-0.002	16.617	-0.087	-0.087	0.000	0.000	0.000	0.000
92	A	153	TYR	0	-0.049	-0.034	15.665	0.158	0.158	0.000	0.000	0.000	0.000
93	A	154	GLN	0	0.008	-0.005	19.181	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	155	TYR	0	0.044	0.016	19.341	0.007	0.007	0.000	0.000	0.000	0.000
95	A	156	ALA	0	-0.015	0.002	18.450	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	157	ALA	0	-0.002	0.003	18.830	0.016	0.016	0.000	0.000	0.000	0.000
97	A	158	SER	0	-0.003	-0.021	15.391	0.068	0.068	0.000	0.000	0.000	0.000
98	A	159	GLY	0	-0.017	-0.006	13.461	0.086	0.086	0.000	0.000	0.000	0.000
99	A	160	VAL	0	-0.009	0.010	14.457	0.117	0.117	0.000	0.000	0.000	0.000
100	A	161	GLN	0	0.062	0.036	15.631	-0.064	-0.064	0.000	0.000	0.000	0.000
101	A	162	ALA	0	-0.012	-0.010	11.534	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	163	ASN	0	-0.058	-0.025	10.707	0.512	0.512	0.000	0.000	0.000	0.000
103	A	164	ASN	0	0.062	0.033	10.366	0.014	0.014	0.000	0.000	0.000	0.000
105	A	166	LEU	0	0.043	0.024	10.000	0.397	0.397	0.000	0.000	0.000	0.000
106	A	167	LEU	0	-0.062	-0.033	6.359	-0.545	-0.545	0.000	0.000	0.000	0.000
107	A	168	TYR	0	0.033	0.006	10.445	0.294	0.294	0.000	0.000	0.000	0.000
108	A	169	ASP	-1	-0.792	-0.895	9.840	-2.989	-2.989	0.000	0.000	0.000	0.000
109	A	170	LEU	0	0.031	0.021	11.953	0.279	0.279	0.000	0.000	0.000	0.000
110	A	171	SER	0	-0.006	0.004	12.381	0.108	0.108	0.000	0.000	0.000	0.000
111	A	172	ALA	0	-0.035	-0.023	14.399	0.085	0.085	0.000	0.000	0.000	0.000
112	A	173	MET	0	-0.049	-0.015	16.675	0.124	0.124	0.000	0.000	0.000	0.000
113	A	174	ARG	1	0.897	0.953	18.261	0.974	0.974	0.000	0.000	0.000	0.000
114	A	175	ALA	0	0.067	0.052	17.784	0.065	0.065	0.000	0.000	0.000	0.000
115	A	176	ASP	-1	-0.822	-0.925	18.613	-1.176	-1.176	0.000	0.000	0.000	0.000
116	A	177	ILE	0	-0.016	-0.017	17.267	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	178	GLY	0	0.018	0.017	20.461	0.056	0.056	0.000	0.000	0.000	0.000
118	A	179	ASP	-1	-0.879	-0.938	20.798	-0.840	-0.840	0.000	0.000	0.000	0.000
119	A	180	MET	0	-0.010	0.007	16.136	0.043	0.043	0.000	0.000	0.000	0.000
120	A	181	ARG	1	0.952	0.971	20.212	0.927	0.927	0.000	0.000	0.000	0.000
121	A	182	LYS	1	0.845	0.923	23.287	0.850	0.850	0.000	0.000	0.000	0.000
122	A	183	TYR	0	-0.030	-0.017	18.597	0.064	0.064	0.000	0.000	0.000	0.000
123	A	184	ALA	0	-0.005	-0.002	21.748	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	185	VAL	0	-0.008	0.002	18.622	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	186	LEU	0	-0.002	-0.002	20.862	0.047	0.047	0.000	0.000	0.000	0.000
126	A	187	VAL	0	-0.015	-0.020	21.608	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	188	TYR	0	0.019	0.013	23.822	0.018	0.018	0.000	0.000	0.000	0.000
128	A	189	SER	0	0.015	0.024	25.267	0.034	0.034	0.000	0.000	0.000	0.000
129	A	190	LYS	1	0.952	0.977	27.341	-0.167	-0.167	0.000	0.000	0.000	0.000
130	A	191	ASP	-1	-0.898	-0.968	29.019	0.141	0.141	0.000	0.000	0.000	0.000
131	A	192	ASP	-1	-0.766	-0.870	29.383	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	193	ALA	0	-0.071	-0.009	30.884	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	194	LEU	0	0.000	0.004	24.599	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	195	GLU	-1	-0.797	-0.915	28.761	-0.132	-0.132	0.000	0.000	0.000	0.000
135	A	196	THR	0	-0.036	-0.024	28.035	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	197	ASP	-1	-0.897	-0.944	25.793	-0.248	-0.248	0.000	0.000	0.000	0.000
137	A	198	GLU	-1	-0.696	-0.830	25.070	0.007	0.007	0.000	0.000	0.000	0.000
138	A	199	LEU	0	-0.028	-0.026	19.980	0.036	0.036	0.000	0.000	0.000	0.000
139	A	200	VAL	0	-0.071	-0.029	17.775	-0.058	-0.058	0.000	0.000	0.000	0.000
140	A	201	LEU	0	0.014	0.014	16.683	0.022	0.022	0.000	0.000	0.000	0.000
141	A	202	HIS	0	0.012	0.007	12.671	-0.268	-0.268	0.000	0.000	0.000	0.000
142	A	203	VAL	0	0.028	0.015	13.201	0.098	0.098	0.000	0.000	0.000	0.000
143	A	204	ASP	-1	-0.759	-0.799	8.380	-4.006	-4.006	0.000	0.000	0.000	0.000
144	A	205	ILE	0	0.026	-0.002	10.673	-0.095	-0.095	0.000	0.000	0.000	0.000
145	A	206	GLU	-1	-0.743	-0.842	7.413	-6.726	-6.726	0.000	0.000	0.000	0.000
146	A	207	HIS	0	0.019	0.012	10.517	0.483	0.483	0.000	0.000	0.000	0.000
147	A	208	GLN	0	0.026	0.014	13.645	-0.214	-0.214	0.000	0.000	0.000	0.000
148	A	209	ARG	1	0.908	0.948	12.681	2.954	2.954	0.000	0.000	0.000	0.000
149	A	210	ILE	0	0.006	0.022	16.793	0.174	0.174	0.000	0.000	0.000	0.000
150	A	211	PRO	0	-0.039	-0.009	20.050	-0.072	-0.072	0.000	0.000	0.000	0.000
151	A	212	THR	0	0.027	0.012	21.965	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	213	SER	0	0.008	-0.010	24.290	0.042	0.042	0.000	0.000	0.000	0.000
153	A	214	GLY	0	-0.017	-0.009	28.077	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	215	VAL	0	-0.039	-0.016	30.216	0.043	0.043	0.000	0.000	0.000	0.000
155	A	216	LEU	0	0.005	0.009	31.729	-0.043	-0.043	0.000	0.000	0.000	0.000
156	A	217	PRO	0	-0.020	-0.025	31.944	0.006	0.006	0.000	0.000	0.000	0.000
157	A	218	VAL	-1	-0.917	-0.932	34.446	-0.441	-0.441	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:62:GLU)