FMO DATABASE

FMODB ID: 5R7VZ

Calculation Name: 2A2N-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A2N

Chain ID: A

ChEMBL ID:

UniProt ID: Q96BP3

Base Structure: X-ray

Registration Date: 2025-10-03

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	164
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1694627.460027
FMO2-HF: Nuclear repulsion	1629852.223128
FMO2-HF: Total energy	-64775.236899
FMO2-MP2: Total energy	-64962.584867

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:483:GLN)

Summations of interaction energy for fragment #1(A:483:GLN)

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.
1.66	4.157	0.123	-1.166	-1.454	-0.006

Interaction energy analysis for fragmet #1(A:483:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.855 / q_NPA : 0.916

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	485	GLU	-1	-0.904	-0.948	3.146	-40.398	-37.996	0.124	-1.163	-1.363	-0.006
6	A	488	LYS	1	0.925	0.951	4.686	42.281	42.376	-0.001	-0.003	-0.091	0.000
4	A	486	GLY	0	0.014	0.012	5.926	1.000	1.000	0.000	0.000	0.000	0.000
5	A	487	PRO	0	-0.011	-0.007	7.330	-2.793	-2.793	0.000	0.000	0.000	0.000
7	A	489	ARG	1	0.912	0.938	10.131	19.458	19.458	0.000	0.000	0.000	0.000
8	A	490	VAL	0	-0.001	0.020	8.760	1.384	1.384	0.000	0.000	0.000	0.000
9	A	491	SER	0	0.000	-0.043	12.089	0.010	0.010	0.000	0.000	0.000	0.000
10	A	492	ASP	-1	-0.870	-0.933	12.218	-19.567	-19.567	0.000	0.000	0.000	0.000
11	A	493	SER	0	-0.041	-0.023	13.850	1.206	1.206	0.000	0.000	0.000	0.000
12	A	494	ALA	0	0.027	0.010	17.644	-0.289	-0.289	0.000	0.000	0.000	0.000
13	A	495	ILE	0	-0.046	-0.011	20.671	0.238	0.238	0.000	0.000	0.000	0.000
14	A	496	ILE	0	0.026	0.018	23.691	0.010	0.010	0.000	0.000	0.000	0.000
15	A	497	HIS	0	0.012	0.020	26.393	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	498	THR	0	-0.011	-0.026	29.846	0.136	0.136	0.000	0.000	0.000	0.000
17	A	499	SER	0	0.034	0.020	32.591	0.046	0.046	0.000	0.000	0.000	0.000
18	A	500	MET	0	-0.017	0.005	35.235	0.238	0.238	0.000	0.000	0.000	0.000
19	A	501	GLY	0	0.019	0.010	34.262	0.126	0.126	0.000	0.000	0.000	0.000
20	A	502	ASP	-1	-0.812	-0.879	29.348	-10.066	-10.066	0.000	0.000	0.000	0.000
21	A	503	ILE	0	-0.021	-0.015	26.066	0.090	0.090	0.000	0.000	0.000	0.000
22	A	504	HIS	0	0.053	0.030	24.314	0.068	0.068	0.000	0.000	0.000	0.000
23	A	505	THR	0	0.001	-0.002	20.728	0.200	0.200	0.000	0.000	0.000	0.000
24	A	506	LYS	1	0.980	0.993	15.907	16.350	16.350	0.000	0.000	0.000	0.000
25	A	507	LEU	0	-0.022	-0.015	14.875	0.554	0.554	0.000	0.000	0.000	0.000
26	A	508	PHE	0	-0.035	-0.018	12.781	-0.172	-0.172	0.000	0.000	0.000	0.000
27	A	509	PRO	0	0.027	0.007	9.030	-0.235	-0.235	0.000	0.000	0.000	0.000
28	A	510	VAL	0	-0.042	-0.015	5.486	-2.821	-2.821	0.000	0.000	0.000	0.000
29	A	511	GLU	-1	-0.922	-0.964	7.333	-24.282	-24.282	0.000	0.000	0.000	0.000
30	A	512	CYS	0	-0.043	-0.020	10.197	0.539	0.539	0.000	0.000	0.000	0.000
31	A	513	PRO	0	0.003	0.015	7.433	0.740	0.740	0.000	0.000	0.000	0.000
32	A	514	LYS	1	0.944	0.964	9.668	23.928	23.928	0.000	0.000	0.000	0.000
33	A	515	THR	0	0.005	-0.037	12.694	1.432	1.432	0.000	0.000	0.000	0.000
34	A	516	VAL	0	-0.010	-0.004	12.104	0.904	0.904	0.000	0.000	0.000	0.000
35	A	517	GLU	-1	-0.824	-0.893	11.971	-20.424	-20.424	0.000	0.000	0.000	0.000
36	A	518	ASN	0	0.014	-0.002	13.864	1.137	1.137	0.000	0.000	0.000	0.000
37	A	519	PHE	0	0.025	0.010	17.107	0.750	0.750	0.000	0.000	0.000	0.000
38	A	520	CYS	0	-0.026	-0.008	15.431	0.579	0.579	0.000	0.000	0.000	0.000
39	A	521	VAL	0	0.007	-0.001	16.062	0.495	0.495	0.000	0.000	0.000	0.000
40	A	522	HIS	1	0.823	0.916	18.707	13.336	13.336	0.000	0.000	0.000	0.000
41	A	523	SER	0	-0.027	-0.024	20.631	0.747	0.747	0.000	0.000	0.000	0.000
42	A	524	ARG	1	0.857	0.916	15.066	17.755	17.755	0.000	0.000	0.000	0.000
43	A	525	ASN	0	-0.048	-0.019	21.908	0.144	0.144	0.000	0.000	0.000	0.000
44	A	526	GLY	0	0.022	0.017	24.235	0.444	0.444	0.000	0.000	0.000	0.000
45	A	527	TYR	0	-0.004	0.000	24.861	0.326	0.326	0.000	0.000	0.000	0.000
46	A	528	TYR	0	-0.075	-0.061	21.839	0.025	0.025	0.000	0.000	0.000	0.000
47	A	529	ASN	0	0.001	-0.003	27.352	-0.042	-0.042	0.000	0.000	0.000	0.000
48	A	530	GLY	0	0.016	0.013	30.208	0.146	0.146	0.000	0.000	0.000	0.000
49	A	531	HIS	0	-0.028	0.004	28.287	0.184	0.184	0.000	0.000	0.000	0.000
50	A	532	THR	0	0.074	0.029	32.186	-0.095	-0.095	0.000	0.000	0.000	0.000
51	A	533	PHE	0	-0.037	-0.017	29.448	-0.303	-0.303	0.000	0.000	0.000	0.000
52	A	534	HIS	0	-0.017	0.000	30.818	0.252	0.252	0.000	0.000	0.000	0.000
53	A	535	ARG	1	0.897	0.950	32.788	8.823	8.823	0.000	0.000	0.000	0.000
54	A	536	ILE	0	-0.042	-0.016	33.900	-0.311	-0.311	0.000	0.000	0.000	0.000
55	A	537	ILE	0	0.003	0.013	35.238	0.210	0.210	0.000	0.000	0.000	0.000
56	A	538	LYS	1	0.995	0.995	35.950	6.878	6.878	0.000	0.000	0.000	0.000
57	A	539	GLY	0	-0.028	-0.017	36.809	0.092	0.092	0.000	0.000	0.000	0.000
58	A	540	PHE	0	-0.003	0.000	31.110	-0.104	-0.104	0.000	0.000	0.000	0.000
59	A	541	MET	0	-0.047	-0.018	29.933	-0.392	-0.392	0.000	0.000	0.000	0.000
60	A	542	ILE	0	-0.001	0.012	30.048	0.324	0.324	0.000	0.000	0.000	0.000
61	A	543	GLN	0	0.054	0.008	29.249	-0.238	-0.238	0.000	0.000	0.000	0.000
62	A	544	THR	0	-0.025	-0.026	27.657	0.224	0.224	0.000	0.000	0.000	0.000
63	A	545	GLY	0	0.039	0.016	26.790	-0.257	-0.257	0.000	0.000	0.000	0.000
64	A	546	ASP	-1	-0.710	-0.819	27.592	-9.314	-9.314	0.000	0.000	0.000	0.000
65	A	547	PRO	0	-0.008	-0.002	29.086	0.223	0.223	0.000	0.000	0.000	0.000
66	A	548	THR	0	-0.043	-0.031	31.985	0.304	0.304	0.000	0.000	0.000	0.000
67	A	549	GLY	0	0.012	0.017	33.827	0.252	0.252	0.000	0.000	0.000	0.000
68	A	550	THR	0	-0.047	-0.052	34.921	0.245	0.245	0.000	0.000	0.000	0.000
69	A	551	GLY	0	-0.050	-0.020	32.725	0.145	0.145	0.000	0.000	0.000	0.000
70	A	552	MET	0	-0.021	-0.010	32.509	-0.215	-0.215	0.000	0.000	0.000	0.000
71	A	553	GLY	0	0.021	0.027	31.888	-0.075	-0.075	0.000	0.000	0.000	0.000
72	A	554	GLY	0	0.006	-0.014	28.214	-0.163	-0.163	0.000	0.000	0.000	0.000
73	A	555	GLU	-1	-0.938	-0.959	25.627	-10.904	-10.904	0.000	0.000	0.000	0.000
74	A	556	SER	0	-0.020	-0.028	19.950	-0.410	-0.410	0.000	0.000	0.000	0.000
75	A	557	ILE	0	-0.100	-0.055	16.043	0.369	0.369	0.000	0.000	0.000	0.000
76	A	558	TRP	0	-0.065	-0.037	14.401	-0.258	-0.258	0.000	0.000	0.000	0.000
77	A	559	GLY	0	-0.007	0.029	21.045	0.178	0.178	0.000	0.000	0.000	0.000
78	A	560	GLY	0	0.071	0.027	23.918	0.381	0.381	0.000	0.000	0.000	0.000
79	A	561	GLU	-1	-0.924	-0.940	23.157	-11.124	-11.124	0.000	0.000	0.000	0.000
80	A	562	PHE	0	-0.046	-0.036	16.348	-0.425	-0.425	0.000	0.000	0.000	0.000
81	A	563	GLU	-1	-0.905	-0.966	14.232	-17.797	-17.797	0.000	0.000	0.000	0.000
82	A	564	ASP	-1	-0.795	-0.872	17.832	-13.070	-13.070	0.000	0.000	0.000	0.000
83	A	565	GLU	-1	-0.712	-0.820	11.617	-21.189	-21.189	0.000	0.000	0.000	0.000
84	A	566	PHE	0	-0.008	-0.014	14.996	0.000	0.000	0.000	0.000	0.000	0.000
85	A	567	HIS	0	0.111	0.062	10.972	0.661	0.661	0.000	0.000	0.000	0.000
86	A	568	SER	0	-0.033	-0.017	15.515	0.595	0.595	0.000	0.000	0.000	0.000
87	A	569	THR	0	-0.011	-0.024	14.659	0.599	0.599	0.000	0.000	0.000	0.000
88	A	570	LEU	0	-0.041	-0.011	14.005	0.591	0.591	0.000	0.000	0.000	0.000
89	A	571	ARG	1	0.848	0.931	18.074	13.288	13.288	0.000	0.000	0.000	0.000
90	A	572	HIS	0	-0.034	-0.019	21.865	-0.136	-0.136	0.000	0.000	0.000	0.000
91	A	573	ASP	-1	-0.796	-0.886	23.907	-11.693	-11.693	0.000	0.000	0.000	0.000
92	A	574	ARG	1	0.815	0.881	23.026	12.553	12.553	0.000	0.000	0.000	0.000
93	A	575	PRO	0	-0.002	0.015	26.694	-0.214	-0.214	0.000	0.000	0.000	0.000
94	A	576	TYR	0	0.009	-0.026	26.794	-0.345	-0.345	0.000	0.000	0.000	0.000
95	A	577	THR	0	-0.015	-0.005	21.829	-0.644	-0.644	0.000	0.000	0.000	0.000
96	A	578	LEU	0	-0.029	0.004	20.335	0.523	0.523	0.000	0.000	0.000	0.000
97	A	579	SER	0	0.050	-0.005	20.580	-0.894	-0.894	0.000	0.000	0.000	0.000
98	A	580	MET	0	0.003	0.018	19.704	0.326	0.326	0.000	0.000	0.000	0.000
99	A	581	ALA	0	-0.062	-0.038	22.447	0.210	0.210	0.000	0.000	0.000	0.000
100	A	582	ASN	0	-0.055	-0.033	23.356	0.577	0.577	0.000	0.000	0.000	0.000
101	A	583	ALA	0	0.048	0.027	26.094	0.348	0.348	0.000	0.000	0.000	0.000
102	A	584	GLY	0	0.012	0.009	27.471	0.316	0.316	0.000	0.000	0.000	0.000
103	A	585	SER	0	-0.054	-0.014	23.525	-0.215	-0.215	0.000	0.000	0.000	0.000
104	A	586	ASN	0	-0.030	-0.031	19.889	-0.354	-0.354	0.000	0.000	0.000	0.000
105	A	587	THR	0	0.049	0.037	22.068	0.051	0.051	0.000	0.000	0.000	0.000
106	A	588	ASN	0	-0.097	-0.069	19.468	0.760	0.760	0.000	0.000	0.000	0.000
107	A	589	GLY	0	0.099	0.047	21.992	-0.218	-0.218	0.000	0.000	0.000	0.000
108	A	590	SER	0	-0.029	-0.025	22.191	-0.530	-0.530	0.000	0.000	0.000	0.000
109	A	591	GLN	0	0.000	-0.002	24.081	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	592	PHE	0	-0.004	-0.001	23.025	-0.393	-0.393	0.000	0.000	0.000	0.000
111	A	593	PHE	0	-0.017	-0.010	24.935	0.506	0.506	0.000	0.000	0.000	0.000
112	A	594	ILE	0	0.012	0.006	25.025	-0.490	-0.490	0.000	0.000	0.000	0.000
113	A	595	THR	0	-0.015	0.000	26.661	0.348	0.348	0.000	0.000	0.000	0.000
114	A	596	VAL	0	-0.019	-0.018	28.857	-0.078	-0.078	0.000	0.000	0.000	0.000
115	A	597	VAL	0	-0.008	0.002	31.005	0.191	0.191	0.000	0.000	0.000	0.000
116	A	598	PRO	0	0.000	-0.001	28.755	-0.301	-0.301	0.000	0.000	0.000	0.000
117	A	599	THR	0	0.000	-0.005	27.531	0.280	0.280	0.000	0.000	0.000	0.000
118	A	600	PRO	0	0.043	0.021	27.172	-0.200	-0.200	0.000	0.000	0.000	0.000
119	A	601	TRP	0	0.024	0.013	27.640	-0.230	-0.230	0.000	0.000	0.000	0.000
120	A	602	LEU	0	-0.033	-0.022	26.397	0.073	0.073	0.000	0.000	0.000	0.000
121	A	603	ASP	-1	-0.728	-0.859	23.371	-12.272	-12.272	0.000	0.000	0.000	0.000
122	A	604	ASN	0	-0.058	-0.033	19.757	0.415	0.415	0.000	0.000	0.000	0.000
123	A	605	LYS	1	0.929	0.988	22.526	10.235	10.235	0.000	0.000	0.000	0.000
124	A	606	HIS	1	0.877	0.956	23.134	11.045	11.045	0.000	0.000	0.000	0.000
125	A	607	THR	0	0.024	0.014	16.582	-0.262	-0.262	0.000	0.000	0.000	0.000
126	A	608	VAL	0	0.014	0.017	18.293	0.154	0.154	0.000	0.000	0.000	0.000
127	A	609	PHE	0	0.011	-0.010	15.785	-0.867	-0.867	0.000	0.000	0.000	0.000
128	A	610	GLY	0	0.047	0.009	16.257	-0.798	-0.798	0.000	0.000	0.000	0.000
129	A	611	ARG	1	0.829	0.905	18.527	13.759	13.759	0.000	0.000	0.000	0.000
130	A	612	VAL	0	-0.044	0.000	21.520	-0.316	-0.316	0.000	0.000	0.000	0.000
131	A	613	THR	0	-0.069	-0.036	21.568	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	614	LYS	1	0.921	0.944	24.796	10.406	10.406	0.000	0.000	0.000	0.000
133	A	615	GLY	0	0.072	0.043	27.712	-0.244	-0.244	0.000	0.000	0.000	0.000
134	A	616	MET	0	-0.040	0.007	28.410	-0.086	-0.086	0.000	0.000	0.000	0.000
135	A	617	GLU	-1	-0.777	-0.913	30.698	-9.164	-9.164	0.000	0.000	0.000	0.000
136	A	618	VAL	0	-0.064	-0.014	31.807	0.296	0.296	0.000	0.000	0.000	0.000
137	A	619	VAL	0	0.044	0.022	28.610	0.183	0.183	0.000	0.000	0.000	0.000
138	A	620	GLN	0	0.020	0.024	32.064	0.049	0.049	0.000	0.000	0.000	0.000
139	A	621	ARG	1	0.857	0.931	34.971	8.316	8.316	0.000	0.000	0.000	0.000
140	A	622	ILE	0	0.042	0.027	32.517	0.203	0.203	0.000	0.000	0.000	0.000
141	A	623	SER	0	-0.055	-0.052	34.492	0.167	0.167	0.000	0.000	0.000	0.000
142	A	624	ASN	0	-0.065	-0.054	36.302	0.267	0.267	0.000	0.000	0.000	0.000
143	A	625	VAL	0	0.019	0.024	38.766	0.219	0.219	0.000	0.000	0.000	0.000
144	A	626	LYS	1	0.937	0.968	41.210	6.490	6.490	0.000	0.000	0.000	0.000
145	A	627	VAL	0	0.038	0.031	39.613	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	628	ASN	0	0.042	0.019	42.943	0.228	0.228	0.000	0.000	0.000	0.000
147	A	629	PRO	0	-0.025	-0.027	43.609	-0.114	-0.114	0.000	0.000	0.000	0.000
148	A	630	LYS	1	0.906	0.957	44.811	6.157	6.157	0.000	0.000	0.000	0.000
149	A	631	THR	0	-0.004	-0.012	41.325	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	632	ASP	-1	-0.847	-0.917	38.139	-7.820	-7.820	0.000	0.000	0.000	0.000
151	A	633	LYS	1	0.932	0.969	38.284	7.527	7.527	0.000	0.000	0.000	0.000
152	A	634	PRO	0	-0.036	-0.017	38.089	0.223	0.223	0.000	0.000	0.000	0.000
153	A	635	TYR	0	-0.017	-0.022	41.154	0.065	0.065	0.000	0.000	0.000	0.000
154	A	636	GLU	-1	-0.957	-0.967	43.183	-6.592	-6.592	0.000	0.000	0.000	0.000
155	A	637	ASP	-1	-0.906	-0.955	38.887	-7.697	-7.697	0.000	0.000	0.000	0.000
156	A	638	VAL	0	-0.020	-0.009	34.775	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	639	SER	0	-0.013	-0.015	34.027	-0.096	-0.096	0.000	0.000	0.000	0.000
158	A	640	ILE	0	-0.003	-0.002	27.323	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	641	ILE	0	-0.019	-0.002	31.274	0.164	0.164	0.000	0.000	0.000	0.000
160	A	642	ASN	0	0.019	-0.010	27.858	0.246	0.246	0.000	0.000	0.000	0.000
161	A	643	ILE	0	-0.015	-0.008	22.529	0.060	0.060	0.000	0.000	0.000	0.000
162	A	644	THR	0	-0.034	-0.024	23.377	-0.212	-0.212	0.000	0.000	0.000	0.000
163	A	645	VAL	0	-0.061	-0.040	17.272	-0.148	-0.148	0.000	0.000	0.000	0.000
164	A	646	LYS	0	0.110	0.096	16.722	-2.337	-2.337	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:483:GLN)