FMO DATABASE

FMODB ID: Z743N

Calculation Name: 1XN5-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XN5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KCN5

Base Structure: SolutionNMR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1284759.803437
FMO2-HF: Nuclear repulsion	1229034.963295
FMO2-HF: Total energy	-55724.840142
FMO2-MP2: Total energy	-55888.118995

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-85.214	-79.893	3.551	-3.261	-5.608	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.898 / q_NPA : 0.953

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	3	ARG	1	0.917	0.965	2.881	39.276	41.591	3.320	-1.726	-3.908	0.001
4	A	4	LEU	0	0.000	0.017	3.013	-19.663	-17.238	0.219	-1.378	-1.265	-0.014
5	A	5	PRO	0	-0.031	-0.009	3.741	-4.080	-3.582	0.013	-0.151	-0.360	-0.001
6	A	6	ASP	-1	-0.905	-0.951	4.584	-28.198	-28.115	-0.001	-0.006	-0.075	0.000
7	A	7	ILE	0	-0.043	-0.012	7.501	0.073	0.073	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.960	0.998	10.517	21.229	21.229	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.799	0.892	12.245	19.802	19.802	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.985	-1.005	15.645	-13.815	-13.815	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.010	0.031	18.675	-0.092	-0.092	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.921	0.973	22.418	10.205	10.205	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.003	-0.015	25.476	0.200	0.200	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.005	-0.001	28.818	0.025	0.025	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.039	0.021	31.686	0.257	0.257	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.009	0.019	32.180	-0.206	-0.206	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.061	0.016	27.296	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.943	-0.975	31.046	-8.341	-8.341	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.877	0.950	33.315	8.244	8.244	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.012	0.004	27.429	-0.104	-0.104	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.057	0.020	25.370	-0.388	-0.388	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.902	-0.936	29.955	-8.201	-8.201	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.016	0.005	30.272	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.058	-0.030	25.452	-0.326	-0.326	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.047	-0.040	26.896	-0.161	-0.161	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.025	-0.034	29.480	0.170	0.170	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.001	-0.018	30.685	-0.112	-0.112	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.940	-0.966	31.477	-8.490	-8.490	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.048	0.030	32.333	-0.099	-0.099	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.021	-0.013	25.354	-0.291	-0.291	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.044	-0.026	28.580	-0.302	-0.302	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.015	0.004	30.724	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	33	TRP	0	-0.042	-0.027	22.788	-0.393	-0.393	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.044	-0.019	22.537	-0.353	-0.353	0.000	0.000	0.000	0.000
35	A	35	MET	0	0.009	-0.006	24.201	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.914	-0.933	28.280	-8.528	-8.528	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.055	-0.048	28.311	-0.250	-0.250	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.867	-0.920	30.272	-8.363	-8.363	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.059	-0.024	25.471	0.073	0.073	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.960	0.974	29.643	8.367	8.367	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.025	0.017	28.189	0.117	0.117	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.916	-0.940	29.264	-8.400	-8.400	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.008	-0.027	24.998	-0.248	-0.248	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.010	-0.004	26.198	0.303	0.303	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.019	0.004	27.844	0.282	0.282	0.000	0.000	0.000	0.000
46	A	46	HIS	1	0.884	0.928	27.537	8.519	8.519	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.008	0.003	24.524	0.339	0.339	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.062	0.013	27.892	-0.301	-0.301	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.018	0.004	24.070	0.085	0.085	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.017	-0.001	27.935	-0.157	-0.157	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.018	-0.031	26.173	-0.091	-0.091	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.004	-0.007	27.386	0.190	0.190	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.064	-0.033	24.067	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.023	0.022	27.448	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.030	0.013	27.802	-0.298	-0.298	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.012	-0.016	23.914	0.090	0.090	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.024	-0.004	24.953	0.171	0.171	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.032	-0.001	23.651	-0.675	-0.675	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.005	0.009	23.236	0.691	0.691	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.005	0.013	22.637	-0.601	-0.601	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.052	-0.031	18.924	0.302	0.302	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.828	-0.904	20.674	-12.267	-12.267	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.036	-0.014	22.653	-0.246	-0.246	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.880	-0.919	25.270	-9.004	-9.004	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.928	0.953	27.051	8.879	8.879	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.038	0.030	26.493	-0.363	-0.363	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.077	-0.037	23.787	-0.058	-0.058	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.821	0.888	17.725	13.206	13.206	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.044	0.033	21.009	0.490	0.490	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.055	-0.025	17.786	-0.922	-0.922	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.010	0.000	19.456	0.572	0.572	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.008	-0.009	18.223	-0.640	-0.640	0.000	0.000	0.000	0.000
73	A	73	TRP	0	0.068	-0.005	19.131	0.423	0.423	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.830	-0.913	19.398	-13.662	-13.662	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.034	-0.032	20.525	0.052	0.052	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-1.011	-0.982	16.570	-16.692	-16.692	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.021	-0.001	14.882	-0.423	-0.423	0.000	0.000	0.000	0.000
78	A	78	TRP	0	-0.067	-0.022	13.771	-0.619	-0.619	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.008	0.005	13.436	0.938	0.938	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.017	0.016	14.026	-1.209	-1.209	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.049	-0.027	15.253	0.537	0.537	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.013	0.003	16.631	-0.669	-0.669	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.036	-0.028	15.544	0.398	0.398	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.005	0.015	20.096	-0.135	-0.135	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.952	0.962	20.807	12.755	12.755	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.938	-0.965	25.269	-9.258	-9.258	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.902	-0.957	26.218	-10.831	-10.831	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.900	-0.933	29.374	-8.421	-8.421	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.110	-0.063	29.034	0.063	0.063	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.030	0.025	31.126	0.068	0.068	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.021	-0.019	26.641	-0.153	-0.153	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.025	-0.009	21.883	-0.183	-0.183	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.035	-0.001	21.085	0.067	0.067	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.023	-0.018	16.038	-0.731	-0.731	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.009	0.009	15.292	0.414	0.414	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.022	-0.010	10.970	-1.030	-1.030	0.000	0.000	0.000	0.000
97	A	97	HIS	0	0.057	0.038	13.029	0.745	0.745	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.033	-0.038	9.065	-2.895	-2.895	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.055	0.023	9.533	1.540	1.540	0.000	0.000	0.000	0.000
100	A	100	TRP	0	0.021	0.020	7.526	1.020	1.020	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.978	0.973	7.849	19.354	19.354	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.045	0.009	7.129	-1.724	-1.724	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.019	-0.009	6.842	3.121	3.121	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.830	-0.909	8.291	-27.265	-27.265	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.121	-0.061	11.366	2.178	2.178	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.945	0.968	13.414	15.805	15.805	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.011	0.011	15.007	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.943	-0.971	17.429	-13.974	-13.974	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.923	0.992	19.683	14.384	14.384	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.038	-0.022	19.208	0.472	0.472	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.032	0.029	20.871	0.595	0.595	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.035	-0.031	19.349	-0.235	-0.235	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.908	-0.975	13.102	-22.182	-22.182	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.027	0.006	11.291	0.297	0.297	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.024	0.021	10.660	-0.409	-0.409	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.053	0.028	12.061	0.609	0.609	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.031	-0.021	15.238	0.965	0.965	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.023	0.016	9.499	-1.262	-1.262	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.905	-0.957	12.901	-20.634	-20.634	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.902	0.941	14.823	15.016	15.016	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.013	-0.005	15.145	0.991	0.991	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.820	-0.900	13.332	-20.154	-20.154	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.926	0.962	15.381	15.453	15.453	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.022	0.023	18.774	0.526	0.526	0.000	0.000	0.000	0.000
125	A	125	TRP	0	0.059	-0.001	16.566	0.683	0.683	0.000	0.000	0.000	0.000
126	A	126	HIS	0	-0.048	-0.018	17.593	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.901	-0.967	19.379	-12.959	-12.959	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.055	-0.025	21.535	0.535	0.535	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.006	-0.011	19.300	0.437	0.437	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.007	0.010	22.172	-0.115	-0.115	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.966	-0.998	24.491	-9.992	-9.992	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.948	0.987	26.659	10.964	10.964	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.043	0.023	24.371	0.276	0.276	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.851	0.938	27.554	10.403	10.403	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.014	-0.010	29.549	0.370	0.370	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.012	0.023	30.201	0.238	0.238	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.100	-0.074	30.917	0.228	0.228	0.000	0.000	0.000	0.000
138	A	138	GLU	-2	-1.797	-1.877	33.026	-17.338	-17.338	0.000	0.000	0.000	0.000

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