FMO DATABASE

FMODB ID: KVK83

Calculation Name: 2F23-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2F23

Chain ID: A

ChEMBL ID:

UniProt ID: Q72JT8

Base Structure: X-ray

Registration Date: 2025-10-05

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	154
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1329539.651589
FMO2-HF: Nuclear repulsion	1269972.552693
FMO2-HF: Total energy	-59567.098896
FMO2-MP2: Total energy	-59740.754619

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:3:ARG)

Summations of interaction energy for fragment #1(A:3:ARG)

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.
-207.952	-199.546	2.976	-4.332	-7.05	-0.031

Interaction energy analysis for fragmet #1(A:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.807 / q_NPA : 1.900

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	5	VAL	0	-0.007	0.006	2.840	-15.735	-12.896	0.311	-1.497	-1.654	-0.014
69	A	71	ARG	1	0.747	0.827	3.608	84.653	85.110	0.000	-0.168	-0.288	0.000
88	A	90	GLU	-1	-0.902	-0.939	3.264	-92.652	-90.899	0.014	-0.988	-0.779	-0.008
90	A	92	GLU	-1	-0.796	-0.897	3.721	-114.194	-113.305	0.007	-0.371	-0.525	-0.002
97	A	99	ARG	1	0.803	0.884	3.083	94.435	96.469	0.486	-0.763	-1.757	-0.007
148	A	150	ARG	1	0.886	0.947	3.798	86.211	86.394	-0.001	-0.011	-0.171	0.000
150	A	152	VAL	0	-0.048	-0.025	2.643	-3.988	-3.834	2.160	-0.528	-1.785	0.000
151	A	153	ALA	0	-0.023	-0.031	4.310	-3.485	-3.388	-0.001	-0.006	-0.091	0.000
4	A	6	LYS	1	0.866	0.959	5.155	84.194	84.194	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.023	0.007	7.862	-2.281	-2.281	0.000	0.000	0.000	0.000
6	A	8	THR	0	0.024	0.002	11.264	1.246	1.246	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.974	0.978	14.749	27.776	27.776	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.059	0.032	17.707	0.364	0.364	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.007	-0.005	14.151	0.461	0.461	0.000	0.000	0.000	0.000
10	A	12	TYR	0	0.006	-0.008	13.852	0.148	0.148	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.925	-0.955	15.644	-26.414	-26.414	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.881	0.932	17.276	33.148	33.148	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.005	0.002	11.797	0.383	0.383	0.000	0.000	0.000	0.000
14	A	16	MET	0	0.045	0.034	16.140	0.670	0.670	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.044	-0.031	18.544	1.163	1.163	0.000	0.000	0.000	0.000
16	A	18	GLN	0	-0.063	-0.025	16.370	2.041	2.041	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.013	0.008	16.157	0.892	0.892	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.869	-0.940	19.082	-25.355	-25.355	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.894	0.936	22.689	25.378	25.378	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.805	-0.879	19.121	-27.666	-27.666	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.808	0.893	18.777	29.332	29.332	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.915	-0.957	23.700	-21.586	-21.586	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.925	0.952	23.038	25.659	25.659	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.022	0.026	22.323	0.560	0.560	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.020	0.002	25.477	0.358	0.358	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.956	-0.980	28.708	-19.407	-19.407	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.008	-0.002	27.168	0.614	0.614	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.036	-0.040	27.313	0.264	0.264	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.872	0.940	29.719	17.374	17.374	0.000	0.000	0.000	0.000
30	A	32	ILE	0	-0.038	-0.021	32.099	0.548	0.548	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.008	0.001	29.633	0.357	0.357	0.000	0.000	0.000	0.000
32	A	34	GLN	0	-0.057	-0.042	33.103	-0.097	-0.097	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.871	-0.948	35.319	-15.581	-15.581	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.042	-0.016	34.991	0.407	0.407	0.000	0.000	0.000	0.000
35	A	37	MET	0	-0.042	-0.016	33.972	0.088	0.088	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.926	-0.933	37.884	-14.952	-14.952	0.000	0.000	0.000	0.000
37	A	39	SER	0	-0.089	-0.039	40.911	0.456	0.456	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.035	-0.042	42.847	0.025	0.025	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.982	-0.975	45.563	-12.752	-12.752	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.925	-0.956	41.123	-15.164	-15.164	0.000	0.000	0.000	0.000
41	A	43	TYR	0	-0.076	-0.044	43.851	0.454	0.454	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.897	-0.966	40.211	-15.146	-15.146	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.867	-0.919	36.737	-16.472	-16.472	0.000	0.000	0.000	0.000
44	A	46	SER	0	-0.020	0.000	35.970	-0.781	-0.781	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.005	-0.005	34.939	-0.527	-0.527	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.039	0.016	34.457	-0.582	-0.582	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.833	-0.904	31.593	-19.649	-19.649	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.021	-0.007	30.184	-0.876	-0.876	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.009	0.006	29.759	-0.742	-0.742	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.810	0.879	28.123	18.491	18.491	0.000	0.000	0.000	0.000
51	A	53	GLN	0	-0.041	-0.011	25.744	-0.825	-0.825	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.776	-0.856	24.827	-24.594	-24.594	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.847	0.918	24.656	22.246	22.246	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.031	0.016	22.194	-1.005	-1.005	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.737	0.836	20.455	24.000	24.000	0.000	0.000	0.000	0.000
56	A	58	ILE	0	-0.047	-0.021	19.880	-1.572	-1.572	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.819	-0.905	19.397	-26.156	-26.156	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.068	0.040	15.952	-1.472	-1.472	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.743	0.859	14.692	28.733	28.733	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.004	-0.001	15.366	-1.640	-1.640	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.866	-0.932	13.319	-36.141	-36.141	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.063	-0.040	10.584	-3.751	-3.751	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.026	-0.018	10.460	-3.928	-3.928	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.778	-0.877	12.524	-33.628	-33.628	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.794	-0.834	6.475	-72.194	-72.194	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.058	-0.027	7.285	-4.246	-4.246	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.024	-0.025	8.938	-0.955	-0.955	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.070	-0.044	11.188	0.852	0.852	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.029	-0.007	8.604	-5.419	-5.419	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.028	-0.009	8.908	4.138	4.138	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.027	-0.017	10.810	-1.657	-1.657	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.041	-0.025	10.100	0.213	0.213	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.921	-0.955	13.918	-28.270	-28.270	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.880	-0.947	16.823	-31.988	-31.988	0.000	0.000	0.000	0.000
76	A	78	GLY	0	-0.038	-0.026	18.826	0.713	0.713	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.033	-0.018	14.753	-0.430	-0.430	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.009	0.000	12.956	-1.321	-1.321	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.872	-0.940	12.147	-36.037	-36.037	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.041	-0.032	14.092	-0.872	-0.872	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.046	-0.002	12.720	0.543	0.543	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.041	0.008	15.850	1.661	1.661	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.036	-0.015	18.171	-1.027	-1.027	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.014	0.009	18.711	0.399	0.399	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.002	0.013	13.971	-0.414	-0.414	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.009	0.002	10.088	0.147	0.147	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.022	-0.019	9.512	-1.796	-1.796	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.020	-0.007	6.565	-0.267	-0.267	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.774	-0.856	6.977	-40.489	-40.489	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.061	-0.032	9.416	-3.097	-3.097	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.009	-0.013	10.491	0.492	0.492	0.000	0.000	0.000	0.000
94	A	96	SER	0	-0.006	-0.010	11.823	0.230	0.230	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.002	0.011	7.976	-1.081	-1.081	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.973	-0.980	7.900	-44.750	-44.750	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.020	0.020	7.444	4.227	4.227	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.012	-0.009	7.875	-3.200	-3.200	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.013	-0.016	9.410	3.307	3.307	0.000	0.000	0.000	0.000
101	A	103	GLN	0	0.005	-0.009	12.301	-1.406	-1.406	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.007	0.013	15.093	1.424	1.424	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.002	0.001	17.880	0.206	0.206	0.000	0.000	0.000	0.000
104	A	106	SER	0	0.056	0.010	21.133	0.351	0.351	0.000	0.000	0.000	0.000
105	A	107	PRO	0	-0.062	-0.053	24.731	-0.156	-0.156	0.000	0.000	0.000	0.000
106	A	108	ALA	0	-0.039	-0.018	26.805	0.031	0.031	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.847	-0.914	23.361	-22.819	-22.819	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.042	-0.015	22.140	-0.888	-0.888	0.000	0.000	0.000	0.000
109	A	111	ASN	0	0.013	-0.004	21.278	0.955	0.955	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.007	-0.012	19.355	-1.209	-1.209	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.019	-0.014	19.473	-0.670	-0.670	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.848	-0.891	17.958	-26.421	-26.421	0.000	0.000	0.000	0.000
113	A	115	THR	0	-0.050	-0.024	12.459	-1.456	-1.456	0.000	0.000	0.000	0.000
114	A	116	PRO	0	0.007	0.001	11.613	0.140	0.140	0.000	0.000	0.000	0.000
115	A	117	MET	0	-0.037	-0.005	13.323	2.505	2.505	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.896	0.952	15.829	26.526	26.526	0.000	0.000	0.000	0.000
117	A	119	ILE	0	0.002	-0.005	15.755	1.288	1.288	0.000	0.000	0.000	0.000
118	A	120	SER	0	0.018	0.023	19.321	0.267	0.267	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.745	-0.882	21.698	-23.213	-23.213	0.000	0.000	0.000	0.000
120	A	122	ALA	0	-0.047	-0.024	22.610	0.079	0.079	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.037	-0.025	22.097	0.402	0.402	0.000	0.000	0.000	0.000
122	A	124	PRO	0	0.027	-0.003	23.480	-0.415	-0.415	0.000	0.000	0.000	0.000
123	A	125	MET	0	0.011	0.019	17.264	-1.044	-1.044	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.039	0.026	18.713	-1.325	-1.325	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.875	0.917	19.975	21.007	21.007	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.025	0.001	19.353	-0.082	-0.082	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.010	-0.002	13.713	-1.407	-1.407	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.002	-0.014	16.928	-0.915	-0.915	0.000	0.000	0.000	0.000
129	A	131	GLY	0	-0.028	-0.009	19.067	0.375	0.375	0.000	0.000	0.000	0.000
130	A	132	HIS	1	0.815	0.917	15.395	31.880	31.880	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.934	0.958	13.766	32.625	32.625	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.003	-0.009	7.969	-1.898	-1.898	0.000	0.000	0.000	0.000
133	A	135	GLY	0	0.010	0.013	10.030	1.619	1.619	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.752	-0.843	10.961	-34.387	-34.387	0.000	0.000	0.000	0.000
135	A	137	VAL	0	-0.015	-0.008	11.845	-3.471	-3.471	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.021	-0.006	13.988	2.942	2.942	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.002	-0.009	15.506	-0.863	-0.863	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.013	0.006	14.062	1.856	1.856	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.867	-0.933	18.153	-25.931	-25.931	0.000	0.000	0.000	0.000
140	A	142	THR	0	0.025	-0.012	16.256	0.028	0.028	0.000	0.000	0.000	0.000
141	A	143	PRO	0	-0.002	-0.012	18.499	0.975	0.975	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.928	0.963	17.755	29.398	29.398	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.056	0.045	20.520	0.105	0.105	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.854	0.935	20.158	25.765	25.765	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.904	0.944	14.910	35.560	35.560	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.830	-0.917	14.122	-35.467	-35.467	0.000	0.000	0.000	0.000
147	A	149	PHE	0	0.029	0.001	9.859	-1.317	-1.317	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.007	0.001	8.328	-4.640	-4.640	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.026	-0.004	6.223	2.439	2.439	0.000	0.000	0.000	0.000
153	A	155	HIS	1	0.789	0.881	6.566	49.438	49.438	0.000	0.000	0.000	0.000
154	A	156	GLY	-1	-0.792	-0.877	11.120	-36.483	-36.483	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:3:ARG)