FMO DATABASE

FMODB ID: J47R9

Calculation Name: 1L8R-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1L8R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UI36

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	101
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-753842.962868
FMO2-HF: Nuclear repulsion	713550.781071
FMO2-HF: Total energy	-40292.181797
FMO2-MP2: Total energy	-40406.043208

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:182:GLY)

Summations of interaction energy for fragment #1(A:182:GLY)

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.
-69.399	-65.725	8.284	-6.826	-5.132	-0.082

Interaction energy analysis for fragmet #1(A:182:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.911

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	184	GLN	0	0.048	0.013	3.807	-5.666	-4.845	-0.003	-0.331	-0.487	0.000
5	A	186	ASN	0	-0.048	-0.031	3.524	12.367	12.579	0.005	-0.043	-0.175	0.000
6	A	187	GLU	-1	-0.861	-0.921	1.889	-113.330	-111.420	8.279	-6.141	-4.048	-0.080
7	A	188	CYS	0	-0.076	-0.021	5.196	7.162	7.171	-0.001	0.000	-0.007	0.000
65	A	246	GLU	-1	-0.881	-0.925	3.750	-62.336	-61.614	0.004	-0.311	-0.415	-0.002
4	A	185	ASN	0	0.034	0.038	5.642	0.432	0.432	0.000	0.000	0.000	0.000
8	A	189	LYS	1	0.906	0.949	8.814	22.149	22.149	0.000	0.000	0.000	0.000
9	A	190	MET	0	-0.002	-0.002	11.702	1.449	1.449	0.000	0.000	0.000	0.000
10	A	191	VAL	0	-0.012	-0.007	15.426	0.023	0.023	0.000	0.000	0.000	0.000
11	A	192	ASP	-1	-0.836	-0.913	17.852	-12.681	-12.681	0.000	0.000	0.000	0.000
12	A	193	LEU	0	-0.014	-0.006	21.642	-0.302	-0.302	0.000	0.000	0.000	0.000
13	A	194	ARG	1	0.861	0.925	23.535	10.890	10.890	0.000	0.000	0.000	0.000
14	A	195	GLY	0	0.046	0.037	26.232	0.427	0.427	0.000	0.000	0.000	0.000
15	A	196	ALA	0	-0.023	0.005	24.811	0.044	0.044	0.000	0.000	0.000	0.000
16	A	197	LYS	1	0.837	0.898	19.603	13.774	13.774	0.000	0.000	0.000	0.000
17	A	198	VAL	0	-0.001	-0.001	18.615	0.273	0.273	0.000	0.000	0.000	0.000
18	A	199	ALA	0	0.045	0.012	14.066	-0.729	-0.729	0.000	0.000	0.000	0.000
19	A	200	SER	0	-0.086	-0.053	13.505	0.836	0.836	0.000	0.000	0.000	0.000
20	A	201	PHE	0	0.051	0.013	8.068	-1.288	-1.288	0.000	0.000	0.000	0.000
21	A	202	THR	0	-0.002	0.006	10.283	1.972	1.972	0.000	0.000	0.000	0.000
22	A	203	VAL	0	-0.018	-0.028	10.587	-3.043	-3.043	0.000	0.000	0.000	0.000
23	A	204	GLU	-1	-0.914	-0.955	12.939	-16.976	-16.976	0.000	0.000	0.000	0.000
24	A	205	GLY	0	-0.002	0.012	13.997	1.144	1.144	0.000	0.000	0.000	0.000
25	A	206	CYS	0	-0.021	0.001	15.569	1.047	1.047	0.000	0.000	0.000	0.000
26	A	207	GLU	-1	-0.806	-0.897	14.814	-20.241	-20.241	0.000	0.000	0.000	0.000
27	A	208	LEU	0	0.006	-0.004	14.961	1.529	1.529	0.000	0.000	0.000	0.000
28	A	209	ILE	0	-0.005	0.013	15.273	-1.249	-1.249	0.000	0.000	0.000	0.000
29	A	210	CYS	0	-0.023	-0.003	16.420	0.550	0.550	0.000	0.000	0.000	0.000
30	A	211	LEU	0	0.023	0.019	17.844	0.795	0.795	0.000	0.000	0.000	0.000
31	A	212	PRO	0	-0.023	-0.032	19.953	0.589	0.589	0.000	0.000	0.000	0.000
32	A	213	GLN	0	0.134	0.065	18.769	-0.146	-0.146	0.000	0.000	0.000	0.000
33	A	214	ALA	0	0.030	0.018	21.969	0.501	0.501	0.000	0.000	0.000	0.000
34	A	215	PHE	0	-0.018	-0.009	23.662	0.646	0.646	0.000	0.000	0.000	0.000
35	A	216	ASP	-1	-0.918	-0.971	25.149	-11.741	-11.741	0.000	0.000	0.000	0.000
36	A	217	LEU	0	-0.083	-0.030	23.337	0.382	0.382	0.000	0.000	0.000	0.000
37	A	218	PHE	0	-0.004	-0.010	25.260	0.422	0.422	0.000	0.000	0.000	0.000
38	A	219	LEU	0	0.000	-0.014	28.431	0.324	0.324	0.000	0.000	0.000	0.000
39	A	220	LYS	1	0.940	0.983	30.187	10.634	10.634	0.000	0.000	0.000	0.000
40	A	221	HIS	0	-0.021	-0.026	31.612	0.269	0.269	0.000	0.000	0.000	0.000
41	A	222	LEU	0	-0.008	0.006	33.743	0.195	0.195	0.000	0.000	0.000	0.000
42	A	223	VAL	0	0.009	0.004	31.844	0.101	0.101	0.000	0.000	0.000	0.000
43	A	224	GLY	0	0.011	0.032	34.157	0.135	0.135	0.000	0.000	0.000	0.000
44	A	225	GLY	0	0.031	-0.006	31.884	0.138	0.138	0.000	0.000	0.000	0.000
45	A	226	LEU	0	0.009	0.002	24.034	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	227	HIS	0	0.033	0.018	28.455	-0.419	-0.419	0.000	0.000	0.000	0.000
47	A	228	THR	0	0.043	0.021	30.542	0.013	0.013	0.000	0.000	0.000	0.000
48	A	229	VAL	0	0.035	0.030	26.812	0.033	0.033	0.000	0.000	0.000	0.000
49	A	230	TYR	0	-0.003	-0.020	22.815	-0.232	-0.232	0.000	0.000	0.000	0.000
50	A	231	THR	0	-0.033	-0.018	28.376	0.046	0.046	0.000	0.000	0.000	0.000
51	A	232	LYS	1	0.834	0.913	31.494	9.248	9.248	0.000	0.000	0.000	0.000
52	A	233	LEU	0	-0.002	-0.010	24.784	0.011	0.011	0.000	0.000	0.000	0.000
53	A	234	LYS	1	0.942	0.965	28.931	10.058	10.058	0.000	0.000	0.000	0.000
54	A	235	ARG	1	0.803	0.872	30.438	9.009	9.009	0.000	0.000	0.000	0.000
55	A	236	LEU	0	-0.031	-0.012	30.480	0.201	0.201	0.000	0.000	0.000	0.000
56	A	237	GLU	-1	-0.893	-0.934	30.073	-10.134	-10.134	0.000	0.000	0.000	0.000
57	A	238	ILE	0	-0.063	-0.016	24.798	-0.495	-0.495	0.000	0.000	0.000	0.000
58	A	239	THR	0	0.008	-0.006	22.438	0.097	0.097	0.000	0.000	0.000	0.000
59	A	240	PRO	0	-0.080	-0.051	20.906	-0.473	-0.473	0.000	0.000	0.000	0.000
60	A	241	VAL	0	0.057	0.046	14.288	0.052	0.052	0.000	0.000	0.000	0.000
61	A	242	VAL	0	-0.036	-0.027	16.251	0.382	0.382	0.000	0.000	0.000	0.000
62	A	243	CYS	0	-0.037	-0.001	13.146	-0.604	-0.604	0.000	0.000	0.000	0.000
63	A	244	ASN	0	0.023	0.005	7.759	0.654	0.654	0.000	0.000	0.000	0.000
64	A	245	VAL	0	0.048	-0.001	10.874	-0.137	-0.137	0.000	0.000	0.000	0.000
66	A	247	GLN	0	0.028	0.006	8.268	3.100	3.100	0.000	0.000	0.000	0.000
67	A	248	VAL	0	-0.020	-0.013	9.895	1.659	1.659	0.000	0.000	0.000	0.000
68	A	249	ARG	1	0.931	0.962	10.924	25.500	25.500	0.000	0.000	0.000	0.000
69	A	250	ILE	0	0.025	0.021	6.724	1.805	1.805	0.000	0.000	0.000	0.000
70	A	251	LEU	0	0.032	-0.009	11.313	1.657	1.657	0.000	0.000	0.000	0.000
71	A	252	ARG	1	0.832	0.905	14.360	18.672	18.672	0.000	0.000	0.000	0.000
72	A	253	GLY	0	-0.020	0.002	14.391	1.042	1.042	0.000	0.000	0.000	0.000
73	A	254	LEU	0	-0.022	-0.018	12.078	0.645	0.645	0.000	0.000	0.000	0.000
74	A	255	GLY	0	-0.009	0.009	16.004	0.865	0.865	0.000	0.000	0.000	0.000
75	A	256	ALA	0	-0.044	-0.014	16.684	0.771	0.771	0.000	0.000	0.000	0.000
76	A	257	ILE	0	-0.028	-0.026	16.621	0.663	0.663	0.000	0.000	0.000	0.000
77	A	258	GLN	0	0.064	0.025	20.065	-0.120	-0.120	0.000	0.000	0.000	0.000
78	A	259	PRO	0	0.060	0.016	20.940	-0.434	-0.434	0.000	0.000	0.000	0.000
79	A	260	GLY	0	0.018	0.015	21.219	-0.330	-0.330	0.000	0.000	0.000	0.000
80	A	261	VAL	0	-0.046	-0.014	19.739	0.203	0.203	0.000	0.000	0.000	0.000
81	A	262	ASN	0	0.023	0.015	18.332	-1.594	-1.594	0.000	0.000	0.000	0.000
82	A	263	ARG	1	0.961	0.980	17.995	13.008	13.008	0.000	0.000	0.000	0.000
83	A	264	CYS	0	-0.003	0.032	16.172	0.773	0.773	0.000	0.000	0.000	0.000
84	A	265	LYS	1	0.912	0.956	17.454	13.357	13.357	0.000	0.000	0.000	0.000
85	A	266	LEU	0	0.028	0.012	13.075	-0.039	-0.039	0.000	0.000	0.000	0.000
86	A	267	ILE	0	0.030	0.024	17.833	0.392	0.392	0.000	0.000	0.000	0.000
87	A	268	SER	0	0.055	0.008	19.458	-0.490	-0.490	0.000	0.000	0.000	0.000
88	A	269	ARG	1	0.869	0.907	19.269	16.217	16.217	0.000	0.000	0.000	0.000
89	A	270	LYS	1	0.958	0.988	22.419	12.395	12.395	0.000	0.000	0.000	0.000
90	A	271	ASP	-1	-0.811	-0.882	23.854	-12.464	-12.464	0.000	0.000	0.000	0.000
91	A	272	PHE	0	-0.005	-0.008	23.615	0.317	0.317	0.000	0.000	0.000	0.000
92	A	273	GLU	-1	-0.784	-0.894	25.597	-11.143	-11.143	0.000	0.000	0.000	0.000
93	A	274	THR	0	-0.055	-0.028	28.266	0.495	0.495	0.000	0.000	0.000	0.000
94	A	275	LEU	0	-0.004	-0.005	26.978	0.349	0.349	0.000	0.000	0.000	0.000
95	A	276	TYR	0	0.000	-0.005	29.448	0.359	0.359	0.000	0.000	0.000	0.000
96	A	277	ASN	0	0.041	0.026	31.133	0.350	0.350	0.000	0.000	0.000	0.000
97	A	278	ASP	-1	-0.692	-0.812	33.216	-8.845	-8.845	0.000	0.000	0.000	0.000
98	A	279	CYS	0	-0.141	-0.065	32.172	0.136	0.136	0.000	0.000	0.000	0.000
99	A	280	THR	0	-0.072	-0.047	34.673	0.180	0.180	0.000	0.000	0.000	0.000
100	A	281	ASN	0	-0.070	-0.037	37.207	0.392	0.392	0.000	0.000	0.000	0.000
101	A	282	ALA	-1	-0.916	-0.930	37.986	-7.981	-7.981	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:182:GLY)