FMO DATABASE

FMODB ID: N64LQ

Calculation Name: 1SGO-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1SGO

Chain ID: A

ChEMBL ID:

UniProt ID: Q9P0R6

Base Structure: SolutionNMR

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	139
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1069894.395421
FMO2-HF: Nuclear repulsion	1013259.476699
FMO2-HF: Total energy	-56634.918722
FMO2-MP2: Total energy	-56793.966081

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.
-149.149	-147.72	-0.019	-0.714	-0.696	-0.001

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 : 0.753 / q_NPA : 0.847

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	THR	0	-0.018	-0.012	3.858	-2.996	-1.567	-0.019	-0.714	-0.696	-0.001
4	A	4	ASP	-1	-0.900	-0.926	6.634	-28.422	-28.422	0.000	0.000	0.000	0.000
5	A	5	CYS	0	-0.045	-0.033	10.054	0.718	0.718	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.017	-0.012	12.580	0.451	0.451	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.007	0.005	15.006	0.396	0.396	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.022	-0.009	17.468	0.843	0.843	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.872	-0.935	20.236	-15.356	-15.356	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.049	-0.027	22.278	0.678	0.678	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.055	-0.047	23.652	0.362	0.362	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.005	0.011	24.847	-0.323	-0.323	0.000	0.000	0.000	0.000
13	A	13	MET	0	0.071	0.027	19.621	0.054	0.054	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.026	-0.006	17.560	0.619	0.619	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.001	0.010	18.685	-0.773	-0.773	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.088	-0.038	18.973	0.498	0.498	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.916	-0.966	18.422	-15.164	-15.164	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.956	-0.981	21.180	-11.309	-11.309	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.016	-0.013	24.465	0.055	0.055	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.070	-0.034	22.984	0.461	0.461	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.959	-0.968	25.809	-10.172	-10.172	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.017	-0.002	24.131	-0.309	-0.309	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.017	-0.005	26.630	-0.156	-0.156	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.036	0.003	28.514	-0.067	-0.067	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.090	-0.047	26.975	0.301	0.301	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.904	-0.931	26.024	-11.961	-11.961	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.013	0.003	28.524	-0.174	-0.174	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.027	-0.036	27.426	0.468	0.468	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.916	-0.955	29.423	-9.467	-9.467	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.071	-0.036	26.584	-0.200	-0.200	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.873	0.931	29.589	8.438	8.438	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.779	-0.879	30.394	-9.986	-9.986	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.010	-0.003	32.346	0.331	0.331	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.794	0.860	31.279	10.201	10.201	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.010	-0.003	32.492	0.231	0.231	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.848	-0.909	34.884	-8.183	-8.183	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.022	-0.013	37.951	0.294	0.294	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.872	-0.930	35.271	-8.956	-8.956	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.013	0.002	38.710	0.186	0.186	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.011	-0.016	40.358	0.262	0.262	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.052	-0.037	42.116	0.227	0.227	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.030	-0.015	42.470	0.193	0.193	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.909	-0.931	44.429	-6.692	-6.692	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.000	-0.018	46.633	0.199	0.199	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.004	0.008	46.471	0.171	0.171	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.042	-0.023	49.535	0.145	0.145	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.018	0.001	52.809	0.152	0.152	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.095	-0.050	50.712	0.114	0.114	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.087	-0.045	53.942	0.109	0.109	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.049	-0.036	47.374	-0.117	-0.117	0.000	0.000	0.000	0.000
51	A	51	MET	0	0.002	0.014	45.526	0.126	0.126	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.022	-0.005	39.574	-0.121	-0.121	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.086	0.052	37.542	0.097	0.097	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.026	-0.030	40.937	0.058	0.058	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.951	0.976	37.075	8.331	8.331	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.096	-0.070	38.698	-0.236	-0.236	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.034	-0.012	39.433	0.070	0.070	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.908	0.952	35.063	8.139	8.139	0.000	0.000	0.000	0.000
59	A	59	CYS	0	-0.053	-0.032	33.325	0.265	0.265	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.013	-0.003	30.391	-0.298	-0.298	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.878	-0.924	28.256	-11.178	-11.178	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.871	-0.920	31.341	-8.737	-8.737	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.001	-0.007	34.348	0.337	0.337	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.005	-0.017	35.661	-0.271	-0.271	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.042	-0.035	37.937	0.160	0.160	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.013	0.008	40.745	-0.120	-0.120	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.018	0.009	43.357	0.247	0.247	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.029	0.006	46.611	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.764	-0.836	49.461	-6.054	-6.054	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.033	0.000	52.405	0.046	0.046	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.958	0.969	55.224	5.473	5.473	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.932	-0.954	58.062	-5.192	-5.192	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.821	0.884	53.679	5.956	5.956	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.002	0.011	56.379	-0.075	-0.075	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.844	0.914	52.117	6.155	6.155	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.010	-0.013	51.453	0.104	0.104	0.000	0.000	0.000	0.000
77	A	77	CYS	0	-0.047	-0.001	46.182	-0.178	-0.178	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.010	-0.008	45.616	0.134	0.134	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.758	-0.862	41.664	-7.686	-7.686	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.040	-0.013	39.513	0.164	0.164	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.014	-0.008	39.247	-0.169	-0.169	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.819	-0.913	38.285	-7.738	-7.738	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.055	-0.015	40.118	0.135	0.135	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.012	0.016	42.902	0.220	0.220	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.021	-0.024	43.700	-0.119	-0.119	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.930	0.960	45.316	7.277	7.277	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.035	-0.007	47.041	-0.088	-0.088	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.019	0.009	45.473	0.053	0.053	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.039	0.013	48.858	0.014	0.014	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.025	-0.004	50.932	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.010	-0.014	51.874	0.122	0.122	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.007	-0.009	45.473	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.819	-0.898	43.850	-7.408	-7.408	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.030	0.002	46.174	-0.107	-0.107	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.010	-0.013	43.915	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.890	-0.947	46.955	-6.372	-6.372	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.956	-0.976	45.500	-7.066	-7.066	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.036	-0.023	47.859	0.134	0.134	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.066	-0.017	50.925	0.150	0.150	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.038	-0.005	50.829	-0.080	-0.080	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.055	-0.045	51.446	0.122	0.122	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.018	-0.007	51.346	-0.103	-0.103	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.033	0.011	47.757	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	HIS	0	-0.107	-0.066	49.249	0.168	0.168	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.900	-0.942	46.747	-6.945	-6.945	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.025	0.005	46.713	-0.122	-0.122	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.067	0.023	47.004	0.116	0.116	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.035	-0.014	48.190	0.198	0.198	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.034	-0.031	51.726	0.096	0.096	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.023	0.045	49.496	0.080	0.080	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.026	0.000	50.884	0.134	0.134	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.840	-0.908	53.703	-5.414	-5.414	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.033	-0.020	56.306	0.145	0.145	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.024	-0.004	52.317	0.078	0.078	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.004	0.002	56.586	0.077	0.077	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.046	0.011	58.311	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.020	0.005	59.773	0.026	0.026	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.034	0.027	51.865	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.842	0.912	57.438	5.327	5.327	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.983	-0.976	59.860	-5.024	-5.024	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.008	-0.003	57.254	0.028	0.028	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.025	0.012	54.829	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.033	0.008	58.024	0.021	0.021	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.040	-0.020	60.335	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.049	0.020	56.432	0.028	0.028	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.000	0.013	58.543	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.004	-0.002	60.484	0.036	0.036	0.000	0.000	0.000	0.000
128	A	128	GLN	0	0.007	-0.007	58.353	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.853	0.922	57.384	5.626	5.626	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.017	0.002	61.667	0.050	0.050	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.810	-0.909	65.219	-4.692	-4.692	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.025	-0.006	62.052	0.042	0.042	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.000	-0.002	62.422	0.032	0.032	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.774	0.890	65.523	4.758	4.758	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.873	0.944	66.621	4.735	4.735	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.882	-0.939	64.495	-5.006	-5.006	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.014	-0.016	66.116	-0.049	-0.049	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.108	-0.060	67.511	0.039	0.039	0.000	0.000	0.000	0.000
139	A	139	SER	-1	-0.931	-0.944	69.013	-4.630	-4.630	0.000	0.000	0.000	0.000

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