FMO DATABASE

FMODB ID: LQV79

Calculation Name: 1AQC-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1AQC

Chain ID: A

ChEMBL ID:

UniProt ID: Q02410

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	130
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1158435.467083
FMO2-HF: Nuclear repulsion	1104706.69823
FMO2-HF: Total energy	-53728.768853
FMO2-MP2: Total energy	-53879.560367

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:323:MET)

Summations of interaction energy for fragment #1(A:323:MET)

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.
-103.439	-101.813	-0.018	-0.431	-1.177	-0.002

Interaction energy analysis for fragmet #1(A:323:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.733 / q_NPA : 0.851

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	325	ASP	-1	-0.818	-0.901	3.770	-32.734	-31.102	-0.016	-0.411	-1.205	-0.002
4	A	326	LEU	0	-0.050	-0.035	5.133	2.062	2.084	-0.001	-0.003	-0.019	0.000
6	A	328	ASP	-1	-0.838	-0.912	5.189	-53.630	-53.658	-0.001	-0.017	0.047	0.000
5	A	327	ILE	0	-0.040	-0.025	8.235	3.834	3.834	0.000	0.000	0.000	0.000
7	A	329	GLY	0	-0.056	-0.056	8.010	3.900	3.900	0.000	0.000	0.000	0.000
8	A	330	ILE	0	-0.032	-0.002	6.544	-3.683	-3.683	0.000	0.000	0.000	0.000
9	A	331	ILE	0	-0.023	-0.025	9.040	2.680	2.680	0.000	0.000	0.000	0.000
10	A	332	PHE	0	0.010	0.000	11.345	-0.646	-0.646	0.000	0.000	0.000	0.000
11	A	333	ALA	0	0.080	0.056	14.210	0.605	0.605	0.000	0.000	0.000	0.000
12	A	334	ALA	0	-0.043	-0.016	16.939	0.550	0.550	0.000	0.000	0.000	0.000
13	A	335	ASN	0	0.028	0.014	20.431	-0.292	-0.292	0.000	0.000	0.000	0.000
14	A	336	TYR	0	-0.043	-0.040	23.938	0.164	0.164	0.000	0.000	0.000	0.000
15	A	337	LEU	0	-0.017	-0.018	25.607	0.440	0.440	0.000	0.000	0.000	0.000
16	A	338	GLY	0	0.034	0.029	28.683	0.494	0.494	0.000	0.000	0.000	0.000
17	A	339	SER	0	-0.021	-0.027	28.909	-0.372	-0.372	0.000	0.000	0.000	0.000
18	A	340	THR	0	-0.037	-0.003	31.261	0.442	0.442	0.000	0.000	0.000	0.000
19	A	341	GLN	0	0.000	-0.018	33.418	-0.276	-0.276	0.000	0.000	0.000	0.000
20	A	342	LEU	0	0.007	0.007	33.546	0.225	0.225	0.000	0.000	0.000	0.000
21	A	343	LEU	0	0.002	-0.005	37.274	-0.104	-0.104	0.000	0.000	0.000	0.000
22	A	344	SER	0	-0.017	-0.028	35.645	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	345	ASP	-1	-0.837	-0.903	37.712	-7.855	-7.855	0.000	0.000	0.000	0.000
24	A	346	LYS	1	0.889	0.951	33.904	8.930	8.930	0.000	0.000	0.000	0.000
25	A	347	THR	0	0.024	-0.003	31.788	-0.358	-0.358	0.000	0.000	0.000	0.000
26	A	348	PRO	0	0.026	0.033	33.486	0.197	0.197	0.000	0.000	0.000	0.000
27	A	349	SER	0	0.039	0.020	34.033	-0.269	-0.269	0.000	0.000	0.000	0.000
28	A	350	LYS	1	1.016	0.976	30.845	9.317	9.317	0.000	0.000	0.000	0.000
29	A	351	ASN	0	-0.008	0.014	32.726	-0.292	-0.292	0.000	0.000	0.000	0.000
30	A	352	VAL	0	0.071	0.042	35.454	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	353	ARG	1	0.891	0.946	30.009	9.820	9.820	0.000	0.000	0.000	0.000
32	A	354	MET	0	0.024	0.026	30.027	-0.323	-0.323	0.000	0.000	0.000	0.000
33	A	355	MET	0	0.013	0.010	32.549	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	356	GLN	0	0.009	-0.005	33.250	-0.232	-0.232	0.000	0.000	0.000	0.000
35	A	357	ALA	0	0.032	0.025	29.596	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	358	GLN	0	0.034	0.003	31.520	0.041	0.041	0.000	0.000	0.000	0.000
37	A	359	GLU	-1	-0.876	-0.916	33.950	-8.045	-8.045	0.000	0.000	0.000	0.000
38	A	360	ALA	0	-0.015	-0.008	31.700	0.095	0.095	0.000	0.000	0.000	0.000
39	A	361	VAL	0	0.039	0.010	30.300	0.013	0.013	0.000	0.000	0.000	0.000
40	A	362	SER	0	-0.043	-0.031	32.898	0.147	0.147	0.000	0.000	0.000	0.000
41	A	363	ARG	1	0.808	0.893	36.486	8.424	8.424	0.000	0.000	0.000	0.000
42	A	364	ILE	0	-0.002	0.018	31.553	0.153	0.153	0.000	0.000	0.000	0.000
43	A	365	LYS	1	0.970	0.975	31.706	9.864	9.864	0.000	0.000	0.000	0.000
44	A	366	MET	0	-0.071	-0.030	36.114	0.171	0.171	0.000	0.000	0.000	0.000
45	A	367	ALA	0	0.022	0.007	37.262	0.173	0.173	0.000	0.000	0.000	0.000
46	A	368	GLN	0	-0.006	0.002	31.448	0.011	0.011	0.000	0.000	0.000	0.000
47	A	369	LYS	1	0.873	0.939	36.982	7.437	7.437	0.000	0.000	0.000	0.000
48	A	370	LEU	-1	-0.929	-0.943	40.554	-7.439	-7.439	0.000	0.000	0.000	0.000
49	A	385	MET	0	-0.056	-0.034	27.476	0.242	0.242	0.000	0.000	0.000	0.000
50	A	386	THR	0	-0.003	-0.006	25.448	-0.065	-0.065	0.000	0.000	0.000	0.000
51	A	387	GLU	-1	-0.895	-0.940	21.430	-13.883	-13.883	0.000	0.000	0.000	0.000
52	A	388	VAL	0	-0.084	-0.058	20.153	0.086	0.086	0.000	0.000	0.000	0.000
53	A	389	ASP	-1	-0.802	-0.881	14.525	-20.604	-20.604	0.000	0.000	0.000	0.000
54	A	390	LEU	0	-0.061	-0.037	16.348	0.488	0.488	0.000	0.000	0.000	0.000
55	A	391	PHE	0	0.009	0.007	9.555	-0.302	-0.302	0.000	0.000	0.000	0.000
56	A	392	ILE	0	-0.024	-0.024	12.680	2.104	2.104	0.000	0.000	0.000	0.000
57	A	393	LEU	0	-0.024	0.020	11.322	-1.595	-1.595	0.000	0.000	0.000	0.000
58	A	394	THR	0	0.029	-0.010	12.695	1.767	1.767	0.000	0.000	0.000	0.000
59	A	395	GLN	0	0.009	0.019	12.682	1.893	1.893	0.000	0.000	0.000	0.000
60	A	396	ARG	1	0.733	0.831	15.848	18.997	18.997	0.000	0.000	0.000	0.000
61	A	397	ILE	0	0.048	0.038	16.412	-0.844	-0.844	0.000	0.000	0.000	0.000
62	A	398	LYS	1	0.836	0.917	15.003	19.736	19.736	0.000	0.000	0.000	0.000
63	A	399	VAL	0	0.014	0.012	17.594	-0.419	-0.419	0.000	0.000	0.000	0.000
64	A	400	LEU	0	0.003	0.006	13.895	0.560	0.560	0.000	0.000	0.000	0.000
65	A	401	ASN	0	0.015	-0.008	18.369	0.075	0.075	0.000	0.000	0.000	0.000
66	A	402	ALA	0	0.045	0.029	18.231	-0.551	-0.551	0.000	0.000	0.000	0.000
67	A	403	ASP	-1	-0.897	-0.924	18.608	-14.273	-14.273	0.000	0.000	0.000	0.000
68	A	404	THR	0	-0.051	-0.050	19.792	-0.629	-0.629	0.000	0.000	0.000	0.000
69	A	405	GLN	0	-0.075	-0.042	14.978	-1.210	-1.210	0.000	0.000	0.000	0.000
70	A	406	GLU	-1	-0.955	-0.959	17.453	-13.662	-13.662	0.000	0.000	0.000	0.000
71	A	407	THR	0	-0.064	-0.054	18.134	-0.489	-0.489	0.000	0.000	0.000	0.000
72	A	408	MET	0	0.021	0.024	20.033	0.732	0.732	0.000	0.000	0.000	0.000
73	A	409	MET	0	-0.044	-0.015	21.385	0.673	0.673	0.000	0.000	0.000	0.000
74	A	410	ASP	-1	-0.774	-0.861	18.970	-17.968	-17.968	0.000	0.000	0.000	0.000
75	A	411	HIS	0	-0.001	0.001	20.683	0.953	0.953	0.000	0.000	0.000	0.000
76	A	412	PRO	0	0.003	-0.005	20.705	-0.592	-0.592	0.000	0.000	0.000	0.000
77	A	413	LEU	0	0.080	0.059	17.619	1.049	1.049	0.000	0.000	0.000	0.000
78	A	414	ARG	1	0.991	0.993	21.088	14.226	14.226	0.000	0.000	0.000	0.000
79	A	415	THR	0	-0.129	-0.082	24.392	0.833	0.833	0.000	0.000	0.000	0.000
80	A	416	ILE	0	0.016	0.019	21.952	0.605	0.605	0.000	0.000	0.000	0.000
81	A	417	SER	0	-0.022	-0.017	24.994	0.094	0.094	0.000	0.000	0.000	0.000
82	A	418	TYR	0	-0.049	-0.051	25.874	0.248	0.248	0.000	0.000	0.000	0.000
83	A	419	ILE	0	0.024	0.021	20.802	-0.098	-0.098	0.000	0.000	0.000	0.000
84	A	420	ALA	0	-0.014	-0.007	24.139	0.286	0.286	0.000	0.000	0.000	0.000
85	A	421	ASP	-1	-0.814	-0.877	22.795	-12.744	-12.744	0.000	0.000	0.000	0.000
86	A	422	ILE	0	-0.078	-0.052	24.883	0.520	0.520	0.000	0.000	0.000	0.000
87	A	423	GLY	0	0.001	0.002	27.373	0.186	0.186	0.000	0.000	0.000	0.000
88	A	424	ASN	0	0.028	0.015	24.197	-0.098	-0.098	0.000	0.000	0.000	0.000
89	A	425	ILE	0	-0.020	-0.001	24.599	-0.220	-0.220	0.000	0.000	0.000	0.000
90	A	426	VAL	0	0.026	0.014	21.351	-0.081	-0.081	0.000	0.000	0.000	0.000
91	A	427	VAL	0	-0.041	-0.014	24.654	0.285	0.285	0.000	0.000	0.000	0.000
92	A	428	LEU	0	0.032	0.015	21.697	-0.190	-0.190	0.000	0.000	0.000	0.000
93	A	429	MET	0	-0.051	-0.019	25.045	0.430	0.430	0.000	0.000	0.000	0.000
94	A	430	ALA	0	0.048	0.021	26.671	-0.283	-0.283	0.000	0.000	0.000	0.000
95	A	431	ARG	1	0.886	0.926	28.215	11.436	11.436	0.000	0.000	0.000	0.000
96	A	432	ARG	1	0.929	0.960	30.384	10.241	10.241	0.000	0.000	0.000	0.000
97	A	433	ARG	0	0.168	0.101	33.380	0.148	0.148	0.000	0.000	0.000	0.000
98	A	456	TYR	0	-0.010	-0.020	36.570	0.007	0.007	0.000	0.000	0.000	0.000
99	A	457	LYS	1	0.862	0.935	36.649	8.240	8.240	0.000	0.000	0.000	0.000
100	A	458	MET	0	-0.058	-0.017	31.170	-0.128	-0.128	0.000	0.000	0.000	0.000
101	A	459	ILE	0	-0.015	-0.017	30.539	0.339	0.339	0.000	0.000	0.000	0.000
102	A	460	CYS	0	-0.031	-0.009	29.348	-0.369	-0.369	0.000	0.000	0.000	0.000
103	A	461	HIS	0	0.072	0.047	25.872	0.459	0.459	0.000	0.000	0.000	0.000
104	A	462	VAL	0	-0.020	-0.007	26.875	-0.166	-0.166	0.000	0.000	0.000	0.000
105	A	463	PHE	0	0.020	0.002	22.975	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	464	GLU	-1	-0.870	-0.928	24.306	-11.057	-11.057	0.000	0.000	0.000	0.000
107	A	465	SER	0	0.040	-0.012	18.951	-0.427	-0.427	0.000	0.000	0.000	0.000
108	A	466	GLU	-1	-0.850	-0.927	20.534	-12.073	-12.073	0.000	0.000	0.000	0.000
109	A	467	ASP	-1	-0.878	-0.922	15.887	-18.101	-18.101	0.000	0.000	0.000	0.000
110	A	468	ALA	0	-0.046	-0.024	17.916	-0.498	-0.498	0.000	0.000	0.000	0.000
111	A	469	GLN	0	-0.051	-0.054	19.995	-0.339	-0.339	0.000	0.000	0.000	0.000
112	A	470	LEU	0	0.027	0.012	13.245	-0.095	-0.095	0.000	0.000	0.000	0.000
113	A	471	ILE	0	0.026	0.037	15.329	-0.824	-0.824	0.000	0.000	0.000	0.000
114	A	472	ALA	0	0.013	-0.002	16.943	-0.232	-0.232	0.000	0.000	0.000	0.000
115	A	473	GLN	0	-0.057	-0.026	16.208	-0.131	-0.131	0.000	0.000	0.000	0.000
116	A	474	SER	0	0.021	0.001	13.033	-0.737	-0.737	0.000	0.000	0.000	0.000
117	A	475	ILE	0	0.004	-0.001	14.384	-0.242	-0.242	0.000	0.000	0.000	0.000
118	A	476	GLY	0	-0.004	0.006	17.263	0.392	0.392	0.000	0.000	0.000	0.000
119	A	477	GLN	0	0.000	0.005	11.151	0.484	0.484	0.000	0.000	0.000	0.000
120	A	478	ALA	0	0.032	0.011	14.696	0.008	0.008	0.000	0.000	0.000	0.000
121	A	479	PHE	0	-0.042	-0.038	15.880	0.429	0.429	0.000	0.000	0.000	0.000
122	A	480	SER	0	-0.043	-0.028	18.030	0.717	0.717	0.000	0.000	0.000	0.000
123	A	481	VAL	0	-0.009	0.003	14.056	0.536	0.536	0.000	0.000	0.000	0.000
124	A	482	ALA	0	0.048	0.028	17.439	0.528	0.528	0.000	0.000	0.000	0.000
125	A	483	TYR	0	-0.072	-0.038	19.462	0.806	0.806	0.000	0.000	0.000	0.000
126	A	484	GLN	0	0.009	-0.022	20.263	0.447	0.447	0.000	0.000	0.000	0.000
127	A	485	GLU	-1	-0.990	-0.986	17.702	-17.140	-17.140	0.000	0.000	0.000	0.000
128	A	486	PHE	0	-0.094	-0.050	21.440	0.579	0.579	0.000	0.000	0.000	0.000
129	A	487	LEU	0	-0.077	-0.037	24.685	0.526	0.526	0.000	0.000	0.000	0.000
130	A	488	ARG	0	0.006	0.044	18.845	3.047	3.047	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:323:MET)