FMO DATABASE

FMODB ID: QK46Y

Calculation Name: 1IO0-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1IO0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9DEA6

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	166
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1686485.264526
FMO2-HF: Nuclear repulsion	1620777.857503
FMO2-HF: Total energy	-65707.407023
FMO2-MP2: Total energy	-65896.908654

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:179:ASN)

Summations of interaction energy for fragment #1(A:179:ASN)

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.
-75.122	-72.166	32.214	-16.136	-19.032	-0.07

Interaction energy analysis for fragmet #1(A:179:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.779 / q_NPA : 0.867

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	181	THR	0	0.009	0.015	1.879	-6.576	-5.847	11.525	-6.062	-6.192	0.035
4	A	182	ASP	-1	-0.800	-0.885	3.836	-28.434	-28.269	0.018	-0.060	-0.124	0.001
23	A	201	ASN	0	0.000	-0.015	3.612	-5.518	-4.384	0.024	-0.567	-0.590	-0.002
24	A	202	LEU	0	0.070	0.032	1.844	-18.732	-20.282	8.882	-3.903	-3.429	-0.048
25	A	203	ASN	0	0.023	0.046	2.681	-0.950	-0.162	1.244	-0.461	-1.570	-0.003
26	A	204	ASN	0	-0.022	-0.028	1.915	-26.898	-26.783	8.036	-3.975	-4.175	-0.053
27	A	205	ILE	0	-0.007	0.028	2.421	-6.566	-5.137	2.486	-1.083	-2.832	0.000
28	A	206	MET	0	-0.005	-0.009	4.331	8.217	8.363	-0.001	-0.025	-0.120	0.000
5	A	183	VAL	0	0.021	-0.002	6.030	1.296	1.296	0.000	0.000	0.000	0.000
6	A	184	GLU	-1	-0.872	-0.950	8.164	-17.781	-17.781	0.000	0.000	0.000	0.000
7	A	185	GLU	-1	-0.942	-0.966	10.632	-18.742	-18.742	0.000	0.000	0.000	0.000
8	A	186	THR	0	0.009	-0.020	7.367	0.757	0.757	0.000	0.000	0.000	0.000
9	A	187	LEU	0	-0.046	-0.022	10.025	1.158	1.158	0.000	0.000	0.000	0.000
10	A	188	LYS	1	0.907	0.960	12.473	18.655	18.655	0.000	0.000	0.000	0.000
11	A	189	ARG	1	0.815	0.900	10.212	20.270	20.270	0.000	0.000	0.000	0.000
12	A	190	ILE	0	-0.040	-0.024	10.378	0.641	0.641	0.000	0.000	0.000	0.000
13	A	191	GLN	0	0.001	-0.015	14.458	0.868	0.868	0.000	0.000	0.000	0.000
14	A	192	ASN	0	-0.044	-0.020	17.565	0.921	0.921	0.000	0.000	0.000	0.000
15	A	193	ASN	0	-0.016	-0.011	18.057	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	194	ASP	-1	-0.798	-0.899	15.286	-15.367	-15.367	0.000	0.000	0.000	0.000
17	A	195	PRO	0	-0.021	-0.025	16.518	-0.449	-0.449	0.000	0.000	0.000	0.000
18	A	196	ASP	-1	-0.883	-0.906	14.596	-16.696	-16.696	0.000	0.000	0.000	0.000
19	A	197	LEU	0	-0.034	-0.005	9.320	-1.231	-1.231	0.000	0.000	0.000	0.000
20	A	198	GLU	-1	-0.814	-0.903	12.977	-15.307	-15.307	0.000	0.000	0.000	0.000
21	A	199	GLU	-1	-0.912	-0.953	9.147	-22.095	-22.095	0.000	0.000	0.000	0.000
22	A	200	VAL	0	0.014	0.015	6.789	-1.018	-1.018	0.000	0.000	0.000	0.000
29	A	207	ASN	0	-0.008	-0.013	7.585	1.017	1.017	0.000	0.000	0.000	0.000
30	A	208	ILE	0	0.039	0.035	5.916	1.661	1.661	0.000	0.000	0.000	0.000
31	A	209	PRO	0	0.014	0.013	10.100	1.244	1.244	0.000	0.000	0.000	0.000
32	A	210	VAL	0	0.063	0.021	13.448	-0.084	-0.084	0.000	0.000	0.000	0.000
33	A	211	PRO	0	-0.017	-0.018	15.210	0.174	0.174	0.000	0.000	0.000	0.000
34	A	212	THR	0	0.081	0.053	11.316	0.732	0.732	0.000	0.000	0.000	0.000
35	A	213	LEU	0	0.006	0.005	9.015	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	214	LYS	1	0.916	0.956	12.630	14.899	14.899	0.000	0.000	0.000	0.000
37	A	215	ALA	0	0.019	0.020	15.363	0.572	0.572	0.000	0.000	0.000	0.000
38	A	216	CYS	0	-0.036	-0.018	11.058	-0.109	-0.109	0.000	0.000	0.000	0.000
39	A	217	ALA	0	-0.006	-0.005	13.381	0.429	0.429	0.000	0.000	0.000	0.000
40	A	218	GLU	-1	-0.827	-0.906	15.580	-12.187	-12.187	0.000	0.000	0.000	0.000
41	A	219	ALA	0	0.008	0.010	15.521	0.565	0.565	0.000	0.000	0.000	0.000
42	A	220	LEU	0	0.023	-0.008	12.567	0.461	0.461	0.000	0.000	0.000	0.000
43	A	221	LYS	1	0.739	0.865	16.747	12.892	12.892	0.000	0.000	0.000	0.000
44	A	222	THR	0	-0.046	-0.023	19.888	0.576	0.576	0.000	0.000	0.000	0.000
45	A	223	ASN	0	-0.032	0.004	15.874	0.209	0.209	0.000	0.000	0.000	0.000
46	A	224	THR	0	0.040	-0.005	18.741	0.155	0.155	0.000	0.000	0.000	0.000
47	A	225	TYR	0	-0.010	0.018	16.964	0.494	0.494	0.000	0.000	0.000	0.000
48	A	226	VAL	0	0.004	0.010	11.654	-0.519	-0.519	0.000	0.000	0.000	0.000
49	A	227	LYS	1	0.850	0.924	14.275	15.762	15.762	0.000	0.000	0.000	0.000
50	A	228	LYS	1	0.812	0.890	9.554	23.440	23.440	0.000	0.000	0.000	0.000
51	A	229	PHE	0	0.068	0.036	9.161	-1.318	-1.318	0.000	0.000	0.000	0.000
52	A	230	SER	0	-0.044	-0.049	6.322	2.036	2.036	0.000	0.000	0.000	0.000
53	A	231	ILE	0	0.033	0.020	5.934	-4.023	-4.023	0.000	0.000	0.000	0.000
54	A	232	VAL	0	0.025	0.034	6.684	1.416	1.416	0.000	0.000	0.000	0.000
55	A	233	GLY	0	0.072	0.039	6.149	-5.820	-5.820	0.000	0.000	0.000	0.000
56	A	234	THR	0	-0.073	-0.037	5.906	-0.466	-0.466	0.000	0.000	0.000	0.000
57	A	235	ARG	1	0.856	0.919	8.133	25.722	25.722	0.000	0.000	0.000	0.000
58	A	236	SER	0	0.042	0.025	10.409	2.206	2.206	0.000	0.000	0.000	0.000
59	A	237	ASN	0	0.054	0.005	12.886	0.424	0.424	0.000	0.000	0.000	0.000
60	A	238	ASP	-1	-0.692	-0.814	16.620	-13.881	-13.881	0.000	0.000	0.000	0.000
61	A	239	PRO	0	-0.054	-0.031	18.818	0.126	0.126	0.000	0.000	0.000	0.000
62	A	240	VAL	0	-0.002	0.004	12.873	0.264	0.264	0.000	0.000	0.000	0.000
63	A	241	ALA	0	0.017	0.015	16.364	0.030	0.030	0.000	0.000	0.000	0.000
64	A	242	PHE	0	0.033	-0.001	17.559	0.331	0.331	0.000	0.000	0.000	0.000
65	A	243	ALA	0	0.042	0.032	17.726	0.337	0.337	0.000	0.000	0.000	0.000
66	A	244	LEU	0	0.005	-0.009	13.028	0.059	0.059	0.000	0.000	0.000	0.000
67	A	245	ALA	0	-0.009	0.003	17.380	0.211	0.211	0.000	0.000	0.000	0.000
68	A	246	GLU	-1	-0.883	-0.942	20.853	-11.796	-11.796	0.000	0.000	0.000	0.000
69	A	247	MET	0	-0.055	-0.003	15.264	0.422	0.422	0.000	0.000	0.000	0.000
70	A	248	LEU	0	0.001	-0.006	18.026	0.281	0.281	0.000	0.000	0.000	0.000
71	A	249	LYS	1	0.816	0.912	20.803	10.912	10.912	0.000	0.000	0.000	0.000
72	A	250	VAL	0	-0.033	-0.004	22.749	0.467	0.467	0.000	0.000	0.000	0.000
73	A	251	ASN	0	0.005	0.009	18.294	0.285	0.285	0.000	0.000	0.000	0.000
74	A	252	ASN	0	-0.009	-0.026	21.284	0.003	0.003	0.000	0.000	0.000	0.000
75	A	253	THR	0	-0.056	-0.030	18.412	0.280	0.280	0.000	0.000	0.000	0.000
76	A	254	LEU	0	-0.002	0.010	13.415	-0.338	-0.338	0.000	0.000	0.000	0.000
77	A	255	LYS	1	0.818	0.915	16.388	13.372	13.372	0.000	0.000	0.000	0.000
78	A	256	SER	0	-0.067	-0.069	13.732	-0.065	-0.065	0.000	0.000	0.000	0.000
79	A	257	LEU	0	0.066	0.036	12.236	-0.741	-0.741	0.000	0.000	0.000	0.000
80	A	258	ASN	0	-0.039	-0.029	9.972	1.360	1.360	0.000	0.000	0.000	0.000
81	A	259	VAL	0	0.055	0.017	10.133	-1.893	-1.893	0.000	0.000	0.000	0.000
82	A	260	GLU	-1	-0.758	-0.830	11.312	-21.281	-21.281	0.000	0.000	0.000	0.000
83	A	261	SER	0	-0.023	-0.009	10.522	-2.220	-2.220	0.000	0.000	0.000	0.000
84	A	262	ASN	0	-0.093	-0.049	9.777	-2.518	-2.518	0.000	0.000	0.000	0.000
85	A	263	PHE	0	0.005	-0.009	13.370	1.197	1.197	0.000	0.000	0.000	0.000
86	A	264	ILE	0	-0.051	-0.011	14.378	0.800	0.800	0.000	0.000	0.000	0.000
87	A	265	SER	0	-0.029	-0.047	18.111	0.334	0.334	0.000	0.000	0.000	0.000
88	A	266	GLY	0	0.051	0.002	21.720	-0.184	-0.184	0.000	0.000	0.000	0.000
89	A	267	SER	0	-0.010	0.001	24.212	0.387	0.387	0.000	0.000	0.000	0.000
90	A	268	GLY	0	0.016	0.010	20.630	0.153	0.153	0.000	0.000	0.000	0.000
91	A	269	ILE	0	-0.013	-0.018	17.454	-0.238	-0.238	0.000	0.000	0.000	0.000
92	A	270	LEU	0	0.004	0.002	20.852	0.073	0.073	0.000	0.000	0.000	0.000
93	A	271	ALA	0	0.004	0.003	22.569	0.255	0.255	0.000	0.000	0.000	0.000
94	A	272	LEU	0	-0.011	-0.008	16.830	0.028	0.028	0.000	0.000	0.000	0.000
95	A	273	VAL	0	-0.027	-0.013	20.927	0.031	0.031	0.000	0.000	0.000	0.000
96	A	274	GLU	-1	-0.815	-0.888	23.453	-10.041	-10.041	0.000	0.000	0.000	0.000
97	A	275	ALA	0	0.027	0.009	22.526	0.364	0.364	0.000	0.000	0.000	0.000
98	A	276	LEU	0	-0.027	-0.011	21.636	0.070	0.070	0.000	0.000	0.000	0.000
99	A	277	GLN	0	-0.040	-0.024	25.314	0.551	0.551	0.000	0.000	0.000	0.000
100	A	278	SER	0	-0.038	-0.018	26.632	0.381	0.381	0.000	0.000	0.000	0.000
101	A	279	ASN	0	-0.003	0.002	21.809	-0.252	-0.252	0.000	0.000	0.000	0.000
102	A	280	THR	0	-0.013	-0.008	25.298	0.254	0.254	0.000	0.000	0.000	0.000
103	A	281	SER	0	-0.003	0.002	20.459	0.213	0.213	0.000	0.000	0.000	0.000
104	A	282	LEU	0	0.004	0.009	16.745	-0.289	-0.289	0.000	0.000	0.000	0.000
105	A	283	ILE	0	-0.007	-0.011	19.312	0.498	0.498	0.000	0.000	0.000	0.000
106	A	284	GLU	-1	-0.852	-0.900	15.412	-17.335	-17.335	0.000	0.000	0.000	0.000
107	A	285	LEU	0	0.052	0.037	16.560	-0.517	-0.517	0.000	0.000	0.000	0.000
108	A	286	ARG	1	0.771	0.863	13.133	21.210	21.210	0.000	0.000	0.000	0.000
109	A	287	ILE	0	0.051	0.013	14.469	-0.939	-0.939	0.000	0.000	0.000	0.000
110	A	288	ASP	-1	-0.801	-0.911	16.178	-16.376	-16.376	0.000	0.000	0.000	0.000
111	A	289	ASN	0	-0.062	-0.034	15.107	-1.363	-1.363	0.000	0.000	0.000	0.000
112	A	290	GLN	0	-0.025	-0.011	14.246	-1.251	-1.251	0.000	0.000	0.000	0.000
113	A	291	SER	0	-0.017	-0.007	17.183	0.885	0.885	0.000	0.000	0.000	0.000
114	A	292	GLN	0	-0.043	-0.022	18.805	1.240	1.240	0.000	0.000	0.000	0.000
115	A	293	PRO	0	0.014	0.014	21.551	-0.312	-0.312	0.000	0.000	0.000	0.000
116	A	294	LEU	0	0.025	0.013	21.355	0.223	0.223	0.000	0.000	0.000	0.000
117	A	295	GLY	0	0.042	0.022	25.163	0.385	0.385	0.000	0.000	0.000	0.000
118	A	296	ASN	0	0.029	-0.012	28.825	-0.100	-0.100	0.000	0.000	0.000	0.000
119	A	297	ASN	0	0.024	0.004	31.552	0.060	0.060	0.000	0.000	0.000	0.000
120	A	298	VAL	0	0.050	0.039	25.557	0.094	0.094	0.000	0.000	0.000	0.000
121	A	299	GLU	-1	-0.754	-0.843	26.626	-11.339	-11.339	0.000	0.000	0.000	0.000
122	A	300	MET	0	-0.035	-0.028	28.500	0.104	0.104	0.000	0.000	0.000	0.000
123	A	301	GLU	-1	-0.827	-0.893	29.905	-9.127	-9.127	0.000	0.000	0.000	0.000
124	A	302	ILE	0	0.020	0.006	23.626	-0.047	-0.047	0.000	0.000	0.000	0.000
125	A	303	ALA	0	-0.025	-0.012	27.486	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	304	ASN	0	-0.031	-0.029	29.806	0.243	0.243	0.000	0.000	0.000	0.000
127	A	305	MET	0	-0.051	-0.020	27.575	0.184	0.184	0.000	0.000	0.000	0.000
128	A	306	LEU	0	-0.031	-0.019	24.110	-0.029	-0.029	0.000	0.000	0.000	0.000
129	A	307	GLU	-1	-0.811	-0.881	28.194	-8.793	-8.793	0.000	0.000	0.000	0.000
130	A	308	LYS	1	0.854	0.941	31.340	9.273	9.273	0.000	0.000	0.000	0.000
131	A	309	ASN	0	-0.010	0.014	26.266	-0.090	-0.090	0.000	0.000	0.000	0.000
132	A	310	THR	0	-0.010	-0.009	29.156	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	311	THR	0	-0.017	-0.011	24.962	0.249	0.249	0.000	0.000	0.000	0.000
134	A	312	LEU	0	-0.038	-0.007	20.419	-0.321	-0.321	0.000	0.000	0.000	0.000
135	A	313	LEU	0	-0.034	-0.017	22.767	0.412	0.412	0.000	0.000	0.000	0.000
136	A	314	LYS	1	0.868	0.916	17.377	15.679	15.679	0.000	0.000	0.000	0.000
137	A	315	PHE	0	0.077	0.019	20.279	-0.331	-0.331	0.000	0.000	0.000	0.000
138	A	316	GLY	0	-0.017	-0.005	17.394	0.157	0.157	0.000	0.000	0.000	0.000
139	A	317	TYR	0	-0.007	-0.057	18.156	-0.671	-0.671	0.000	0.000	0.000	0.000
140	A	318	HIS	0	-0.023	0.007	18.960	1.213	1.213	0.000	0.000	0.000	0.000
141	A	319	PHE	0	-0.009	0.002	23.374	0.182	0.182	0.000	0.000	0.000	0.000
142	A	320	THR	0	0.041	0.011	26.425	0.213	0.213	0.000	0.000	0.000	0.000
143	A	321	GLN	0	-0.046	-0.028	28.539	0.568	0.568	0.000	0.000	0.000	0.000
144	A	322	GLN	0	0.004	-0.006	31.193	-0.093	-0.093	0.000	0.000	0.000	0.000
145	A	323	GLY	0	0.053	0.031	33.402	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	324	PRO	0	0.001	-0.018	29.851	0.009	0.009	0.000	0.000	0.000	0.000
147	A	325	ARG	1	0.885	0.950	28.191	10.250	10.250	0.000	0.000	0.000	0.000
148	A	326	LEU	0	-0.020	-0.002	29.836	-0.149	-0.149	0.000	0.000	0.000	0.000
149	A	327	ARG	1	0.782	0.865	32.218	8.993	8.993	0.000	0.000	0.000	0.000
150	A	328	ALA	0	0.045	0.026	26.776	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	329	SER	0	-0.009	-0.001	28.315	-0.237	-0.237	0.000	0.000	0.000	0.000
152	A	330	ASN	0	-0.002	-0.015	29.292	-0.097	-0.097	0.000	0.000	0.000	0.000
153	A	331	ALA	0	0.021	0.027	29.266	0.131	0.131	0.000	0.000	0.000	0.000
154	A	332	MET	0	0.001	0.010	24.841	-0.221	-0.221	0.000	0.000	0.000	0.000
155	A	333	MET	0	-0.033	-0.004	27.781	-0.046	-0.046	0.000	0.000	0.000	0.000
156	A	334	ASN	0	0.017	0.006	30.578	0.326	0.326	0.000	0.000	0.000	0.000
157	A	335	ASN	0	0.009	-0.006	27.254	0.547	0.547	0.000	0.000	0.000	0.000
158	A	336	ASN	0	-0.059	-0.054	25.468	-0.124	-0.124	0.000	0.000	0.000	0.000
159	A	337	ASP	-1	-0.849	-0.916	28.886	-8.843	-8.843	0.000	0.000	0.000	0.000
160	A	338	LEU	0	-0.092	-0.037	31.405	0.280	0.280	0.000	0.000	0.000	0.000
161	A	339	VAL	0	-0.012	-0.009	26.902	0.132	0.132	0.000	0.000	0.000	0.000
162	A	340	ARG	1	0.804	0.886	29.721	9.603	9.603	0.000	0.000	0.000	0.000
163	A	341	LYS	1	0.931	0.960	32.632	8.515	8.515	0.000	0.000	0.000	0.000
164	A	342	ARG	1	0.923	0.971	31.157	9.167	9.167	0.000	0.000	0.000	0.000
165	A	343	ARG	1	0.890	0.958	28.736	9.708	9.708	0.000	0.000	0.000	0.000
166	A	344	LEU	-1	-0.885	-0.924	32.961	-8.049	-8.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:179:ASN)