FMO DATABASE

FMODB ID: QMMLY

Calculation Name: 4AQZ-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4AQZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q70M91

Base Structure: SolutionNMR

Registration Date: 2025-10-04

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	138
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1041657.835708
FMO2-HF: Nuclear repulsion	988551.124675
FMO2-HF: Total energy	-53106.711033
FMO2-MP2: Total energy	-53261.898517

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:192:MET)

Summations of interaction energy for fragment #1(A:192: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.
72.255	74.172	-0.012	-0.775	-1.131	0.001

Interaction energy analysis for fragmet #1(A:192:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.903 / q_NPA : 0.942

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	194	SER	0	0.012	0.013	3.854	-3.866	-2.401	-0.014	-0.660	-0.791	0.001
5	A	196	HIS	0	-0.009	-0.003	3.359	10.493	10.945	0.002	-0.115	-0.340	0.000
4	A	195	SER	0	0.071	0.023	6.867	1.005	1.005	0.000	0.000	0.000	0.000
6	A	197	HIS	1	0.880	0.935	8.585	26.907	26.907	0.000	0.000	0.000	0.000
7	A	198	HIS	0	0.003	0.017	11.301	0.912	0.912	0.000	0.000	0.000	0.000
8	A	199	HIS	0	0.045	0.023	13.091	1.113	1.113	0.000	0.000	0.000	0.000
9	A	200	HIS	0	-0.003	-0.003	12.400	0.788	0.788	0.000	0.000	0.000	0.000
10	A	201	HIS	0	0.021	0.004	13.894	-1.428	-1.428	0.000	0.000	0.000	0.000
11	A	202	GLY	0	0.022	0.014	15.293	-0.449	-0.449	0.000	0.000	0.000	0.000
12	A	203	LEU	0	-0.032	-0.007	16.013	0.608	0.608	0.000	0.000	0.000	0.000
13	A	204	VAL	0	0.014	0.008	16.790	-0.409	-0.409	0.000	0.000	0.000	0.000
14	A	205	PRO	0	0.002	0.007	19.327	0.773	0.773	0.000	0.000	0.000	0.000
15	A	206	ARG	1	0.967	0.970	21.747	11.320	11.320	0.000	0.000	0.000	0.000
16	A	207	GLY	0	0.023	0.014	24.422	0.459	0.459	0.000	0.000	0.000	0.000
17	A	208	SER	0	-0.014	-0.015	26.821	-0.208	-0.208	0.000	0.000	0.000	0.000
18	A	209	HIS	0	0.058	0.027	29.541	0.387	0.387	0.000	0.000	0.000	0.000
19	A	210	MET	0	-0.055	-0.025	31.439	0.195	0.195	0.000	0.000	0.000	0.000
20	A	211	ALA	0	0.037	0.015	33.967	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	212	SER	0	-0.024	-0.011	36.973	0.194	0.194	0.000	0.000	0.000	0.000
22	A	213	MET	0	0.025	0.012	39.853	0.030	0.030	0.000	0.000	0.000	0.000
23	A	214	THR	0	-0.023	-0.003	41.341	0.148	0.148	0.000	0.000	0.000	0.000
24	A	215	GLY	0	0.003	-0.006	43.843	0.030	0.030	0.000	0.000	0.000	0.000
25	A	216	GLY	0	0.007	0.006	47.440	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	217	GLN	0	-0.026	-0.004	50.656	0.142	0.142	0.000	0.000	0.000	0.000
27	A	218	GLN	0	0.006	0.005	51.977	-0.051	-0.051	0.000	0.000	0.000	0.000
28	A	219	MET	0	0.006	-0.011	51.997	-0.051	-0.051	0.000	0.000	0.000	0.000
29	A	220	GLY	0	0.020	0.010	54.635	0.018	0.018	0.000	0.000	0.000	0.000
30	A	221	ARG	1	0.936	0.976	58.396	4.999	4.999	0.000	0.000	0.000	0.000
31	A	222	GLY	0	0.051	0.030	61.770	0.021	0.021	0.000	0.000	0.000	0.000
32	A	223	SER	0	-0.030	-0.018	57.574	0.022	0.022	0.000	0.000	0.000	0.000
33	A	224	LYS	1	0.953	0.966	58.741	5.298	5.298	0.000	0.000	0.000	0.000
34	A	225	GLN	0	0.042	0.029	58.525	-0.150	-0.150	0.000	0.000	0.000	0.000
35	A	226	THR	0	-0.031	-0.032	61.001	0.037	0.037	0.000	0.000	0.000	0.000
36	A	227	ASN	0	-0.061	-0.026	63.952	0.107	0.107	0.000	0.000	0.000	0.000
37	A	228	ILE	0	0.036	0.015	67.241	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	229	ASP	-1	-0.878	-0.941	70.597	-4.425	-4.425	0.000	0.000	0.000	0.000
39	A	230	PHE	0	-0.004	-0.010	73.156	0.016	0.016	0.000	0.000	0.000	0.000
40	A	231	ARG	1	0.907	0.960	73.167	4.387	4.387	0.000	0.000	0.000	0.000
41	A	232	LYS	1	0.830	0.910	78.657	3.805	3.805	0.000	0.000	0.000	0.000
42	A	233	ASP	-1	-0.863	-0.944	79.147	-4.140	-4.140	0.000	0.000	0.000	0.000
43	A	234	GLY	0	-0.002	0.003	81.304	0.043	0.043	0.000	0.000	0.000	0.000
44	A	235	LYS	1	0.942	0.963	83.786	3.634	3.634	0.000	0.000	0.000	0.000
45	A	236	ASN	0	-0.006	0.001	86.813	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	237	ALA	0	0.056	0.043	82.230	0.014	0.014	0.000	0.000	0.000	0.000
47	A	238	GLY	0	0.016	0.003	81.829	0.001	0.001	0.000	0.000	0.000	0.000
48	A	239	ILE	0	-0.049	-0.022	75.687	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	240	ILE	0	0.021	0.019	73.358	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	241	GLU	-1	-0.889	-0.925	70.437	-4.586	-4.586	0.000	0.000	0.000	0.000
51	A	242	LEU	0	-0.005	-0.009	67.322	0.015	0.015	0.000	0.000	0.000	0.000
52	A	243	ALA	0	-0.001	0.009	64.220	-0.054	-0.054	0.000	0.000	0.000	0.000
53	A	244	ALA	0	0.044	0.019	63.730	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	245	LEU	0	-0.039	-0.025	58.639	-0.067	-0.067	0.000	0.000	0.000	0.000
55	A	246	GLY	0	0.060	0.024	56.809	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	247	PHE	0	-0.057	-0.016	57.746	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	248	ALA	0	0.011	-0.008	57.301	0.068	0.068	0.000	0.000	0.000	0.000
58	A	249	GLY	0	0.027	0.012	59.311	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	250	GLN	0	-0.019	-0.029	62.285	0.088	0.088	0.000	0.000	0.000	0.000
60	A	251	PRO	0	-0.052	-0.021	66.118	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	252	ASP	-1	-0.920	-0.937	68.064	-4.474	-4.474	0.000	0.000	0.000	0.000
62	A	253	ILE	0	0.001	-0.018	70.793	0.011	0.011	0.000	0.000	0.000	0.000
63	A	254	SER	0	0.022	0.027	73.994	0.053	0.053	0.000	0.000	0.000	0.000
64	A	255	GLN	0	0.019	-0.009	77.322	0.040	0.040	0.000	0.000	0.000	0.000
65	A	256	GLN	0	0.023	0.006	80.358	0.005	0.005	0.000	0.000	0.000	0.000
66	A	257	HIS	0	0.039	0.012	83.702	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	258	ASP	-1	-0.834	-0.870	85.306	-3.804	-3.804	0.000	0.000	0.000	0.000
68	A	259	HIS	1	0.860	0.899	79.545	3.984	3.984	0.000	0.000	0.000	0.000
69	A	260	ILE	0	0.011	0.019	77.116	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	261	ILE	0	-0.033	-0.013	74.449	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	262	VAL	0	0.000	0.005	70.443	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	263	THR	0	-0.022	-0.024	68.363	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	264	LEU	0	-0.013	-0.003	64.952	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	265	LYS	1	0.899	0.924	64.341	4.773	4.773	0.000	0.000	0.000	0.000
75	A	266	ASN	0	-0.011	-0.007	57.347	-0.065	-0.065	0.000	0.000	0.000	0.000
76	A	267	HIS	0	0.041	0.036	59.950	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	268	THR	0	-0.026	-0.008	61.032	0.073	0.073	0.000	0.000	0.000	0.000
78	A	269	LEU	0	0.007	0.018	62.261	-0.053	-0.053	0.000	0.000	0.000	0.000
79	A	270	PRO	0	0.011	0.000	61.577	0.039	0.039	0.000	0.000	0.000	0.000
80	A	271	THR	0	0.054	0.013	64.253	0.085	0.085	0.000	0.000	0.000	0.000
81	A	272	THR	0	-0.009	-0.008	64.175	0.075	0.075	0.000	0.000	0.000	0.000
82	A	273	LEU	0	0.005	0.006	63.113	0.014	0.014	0.000	0.000	0.000	0.000
83	A	274	GLN	0	-0.028	-0.001	67.648	0.069	0.069	0.000	0.000	0.000	0.000
84	A	275	ARG	1	0.888	0.939	70.634	4.536	4.536	0.000	0.000	0.000	0.000
85	A	276	SER	0	0.004	-0.008	73.367	0.006	0.006	0.000	0.000	0.000	0.000
86	A	277	LEU	0	-0.039	-0.021	75.338	0.005	0.005	0.000	0.000	0.000	0.000
87	A	278	ASP	-1	-0.824	-0.933	78.871	-3.824	-3.824	0.000	0.000	0.000	0.000
88	A	279	VAL	0	-0.028	-0.017	80.661	0.016	0.016	0.000	0.000	0.000	0.000
89	A	280	ALA	0	0.083	0.056	83.707	0.026	0.026	0.000	0.000	0.000	0.000
90	A	281	ASP	-1	-0.832	-0.912	87.398	-3.555	-3.555	0.000	0.000	0.000	0.000
91	A	282	PHE	0	0.032	0.016	82.712	0.008	0.008	0.000	0.000	0.000	0.000
92	A	283	LYS	1	0.803	0.900	87.207	3.544	3.544	0.000	0.000	0.000	0.000
93	A	284	THR	0	-0.003	-0.005	83.962	-0.040	-0.040	0.000	0.000	0.000	0.000
94	A	285	PRO	0	0.010	0.009	84.618	0.032	0.032	0.000	0.000	0.000	0.000
95	A	286	VAL	0	-0.041	-0.014	80.947	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	287	GLN	0	0.007	0.000	84.172	0.009	0.009	0.000	0.000	0.000	0.000
97	A	288	LYS	1	0.878	0.945	80.729	3.903	3.903	0.000	0.000	0.000	0.000
98	A	289	VAL	0	0.028	0.027	75.856	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	290	THR	0	-0.040	-0.029	76.028	0.017	0.017	0.000	0.000	0.000	0.000
100	A	291	LEU	0	0.012	0.032	69.028	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	292	LYS	1	0.882	0.941	72.245	4.391	4.391	0.000	0.000	0.000	0.000
102	A	293	ARG	1	0.880	0.946	64.132	4.895	4.895	0.000	0.000	0.000	0.000
103	A	294	LEU	0	0.024	0.014	68.139	0.070	0.070	0.000	0.000	0.000	0.000
104	A	295	ASN	0	-0.013	-0.002	64.666	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	296	ASN	0	0.076	0.016	60.466	0.003	0.003	0.000	0.000	0.000	0.000
106	A	297	ASP	-1	-0.774	-0.856	62.969	-5.013	-5.013	0.000	0.000	0.000	0.000
107	A	298	THR	0	-0.028	-0.026	65.012	0.031	0.031	0.000	0.000	0.000	0.000
108	A	299	GLN	0	-0.009	-0.005	67.459	0.054	0.054	0.000	0.000	0.000	0.000
109	A	300	LEU	0	-0.038	-0.013	71.196	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	301	ILE	0	0.015	0.011	73.587	0.022	0.022	0.000	0.000	0.000	0.000
111	A	302	ILE	0	-0.014	-0.008	75.352	0.006	0.006	0.000	0.000	0.000	0.000
112	A	303	THR	0	0.007	-0.004	79.145	0.024	0.024	0.000	0.000	0.000	0.000
113	A	304	THR	0	-0.037	-0.034	82.639	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	305	ALA	0	0.030	0.007	85.312	0.029	0.029	0.000	0.000	0.000	0.000
115	A	306	GLY	0	-0.003	0.016	89.029	0.001	0.001	0.000	0.000	0.000	0.000
116	A	307	ASN	0	0.013	0.006	89.349	-0.055	-0.055	0.000	0.000	0.000	0.000
117	A	308	TRP	0	-0.015	-0.013	80.327	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	309	GLU	-1	-0.859	-0.923	83.699	-3.774	-3.774	0.000	0.000	0.000	0.000
119	A	310	LEU	0	-0.015	0.010	76.463	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	311	VAL	0	-0.001	0.002	76.159	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	312	ASN	0	0.003	0.000	71.605	0.029	0.029	0.000	0.000	0.000	0.000
122	A	313	LYS	1	0.925	0.966	71.077	4.351	4.351	0.000	0.000	0.000	0.000
123	A	314	SER	0	0.034	0.015	65.511	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	315	ALA	0	-0.031	-0.004	66.081	0.013	0.013	0.000	0.000	0.000	0.000
125	A	316	ALA	0	-0.001	-0.007	60.617	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	317	PRO	0	0.022	0.018	58.149	0.075	0.075	0.000	0.000	0.000	0.000
127	A	318	GLY	0	0.054	0.036	59.944	-0.078	-0.078	0.000	0.000	0.000	0.000
128	A	319	TYR	0	-0.076	-0.044	61.023	0.024	0.024	0.000	0.000	0.000	0.000
129	A	320	PHE	0	0.044	0.016	63.985	0.011	0.011	0.000	0.000	0.000	0.000
130	A	321	THR	0	-0.015	-0.013	68.159	0.009	0.009	0.000	0.000	0.000	0.000
131	A	322	PHE	0	0.021	0.002	70.757	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	323	GLN	0	-0.007	0.002	75.168	0.004	0.004	0.000	0.000	0.000	0.000
133	A	324	VAL	0	0.023	0.017	78.025	0.013	0.013	0.000	0.000	0.000	0.000
134	A	325	LEU	0	0.025	0.007	81.150	0.033	0.033	0.000	0.000	0.000	0.000
135	A	326	PRO	0	0.043	0.013	84.251	0.008	0.008	0.000	0.000	0.000	0.000
136	A	327	LYS	1	0.840	0.904	86.237	3.754	3.754	0.000	0.000	0.000	0.000
137	A	328	LYS	1	0.843	0.904	88.346	3.709	3.709	0.000	0.000	0.000	0.000
138	A	329	GLN	-1	-0.881	-0.924	92.622	-3.417	-3.417	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:192:MET)