FMO DATABASE

FMODB ID: 3436L

Calculation Name: 2LS0-1-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2LS0

Chain ID: 1

ChEMBL ID:

UniProt ID: O54308

Base Structure: SolutionNMR

Registration Date: 2025-10-12

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	128
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1041350.67011
FMO2-HF: Nuclear repulsion	992357.752669
FMO2-HF: Total energy	-48992.917442
FMO2-MP2: Total energy	-49137.88746

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(1:1:MET)

Summations of interaction energy for fragment #1(1:1: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.
-31.623	-29.882	3.918	-2.393	-3.266	-0.023

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.893 / q_NPA : 0.931

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	1	3	GLY	0	0.040	0.008	3.878	-2.120	-1.132	-0.005	-0.348	-0.634	0.001
4	1	4	SER	0	-0.036	-0.018	2.282	-15.018	-14.479	3.924	-2.024	-2.439	-0.024
5	1	5	HIS	0	0.011	0.012	4.152	-3.812	-3.598	-0.001	-0.021	-0.193	0.000
6	1	6	HIS	0	0.012	0.005	5.888	1.491	1.491	0.000	0.000	0.000	0.000
7	1	7	HIS	0	-0.007	0.006	9.585	1.464	1.464	0.000	0.000	0.000	0.000
8	1	8	HIS	0	0.003	-0.008	12.545	0.521	0.521	0.000	0.000	0.000	0.000
9	1	9	HIS	0	0.008	0.011	15.838	0.068	0.068	0.000	0.000	0.000	0.000
10	1	10	HIS	0	0.022	0.013	19.323	0.577	0.577	0.000	0.000	0.000	0.000
11	1	11	GLY	0	0.015	0.010	22.366	0.075	0.075	0.000	0.000	0.000	0.000
12	1	12	SER	0	-0.018	-0.026	25.852	-0.039	-0.039	0.000	0.000	0.000	0.000
13	1	13	GLU	-1	-0.950	-0.962	28.809	-9.518	-9.518	0.000	0.000	0.000	0.000
14	1	14	PRO	0	-0.046	-0.007	30.429	-0.072	-0.072	0.000	0.000	0.000	0.000
15	1	15	THR	0	0.034	0.009	31.592	0.266	0.266	0.000	0.000	0.000	0.000
16	1	16	THR	0	0.006	-0.007	34.164	-0.092	-0.092	0.000	0.000	0.000	0.000
17	1	17	PRO	0	-0.008	0.016	33.286	0.048	0.048	0.000	0.000	0.000	0.000
18	1	18	THR	0	0.044	-0.005	35.372	0.272	0.272	0.000	0.000	0.000	0.000
19	1	19	THR	0	-0.043	-0.018	32.627	0.180	0.180	0.000	0.000	0.000	0.000
20	1	20	ASN	0	-0.052	-0.025	34.659	-0.415	-0.415	0.000	0.000	0.000	0.000
21	1	21	LEU	0	-0.006	0.002	31.502	0.183	0.183	0.000	0.000	0.000	0.000
22	1	22	LYS	1	0.952	0.979	35.825	7.489	7.489	0.000	0.000	0.000	0.000
23	1	23	ILE	0	-0.048	-0.009	38.165	-0.145	-0.145	0.000	0.000	0.000	0.000
24	1	24	TYR	0	0.080	0.042	35.055	0.120	0.120	0.000	0.000	0.000	0.000
25	1	25	LYS	1	0.905	0.943	40.107	7.159	7.159	0.000	0.000	0.000	0.000
26	1	26	VAL	0	-0.004	0.026	39.590	-0.086	-0.086	0.000	0.000	0.000	0.000
27	1	27	ASP	-1	-0.773	-0.886	41.998	-6.933	-6.933	0.000	0.000	0.000	0.000
28	1	28	ASP	-1	-0.835	-0.907	42.945	-7.252	-7.252	0.000	0.000	0.000	0.000
29	1	29	LEU	0	0.025	-0.009	36.960	-0.173	-0.173	0.000	0.000	0.000	0.000
30	1	30	GLN	0	-0.041	-0.011	39.407	0.186	0.186	0.000	0.000	0.000	0.000
31	1	31	LYS	1	0.834	0.917	33.042	9.273	9.273	0.000	0.000	0.000	0.000
32	1	32	ILE	0	-0.033	-0.006	34.510	0.172	0.172	0.000	0.000	0.000	0.000
33	1	33	ASN	0	0.024	0.010	30.586	-0.003	-0.003	0.000	0.000	0.000	0.000
34	1	34	GLY	0	0.008	0.014	30.458	-0.321	-0.321	0.000	0.000	0.000	0.000
35	1	35	ILE	0	0.050	0.033	28.759	-0.055	-0.055	0.000	0.000	0.000	0.000
36	1	36	TRP	0	0.031	0.010	31.794	0.409	0.409	0.000	0.000	0.000	0.000
37	1	37	GLN	0	0.028	0.016	33.503	-0.233	-0.233	0.000	0.000	0.000	0.000
38	1	38	VAL	0	-0.035	-0.013	35.518	0.326	0.326	0.000	0.000	0.000	0.000
39	1	39	ARG	1	0.859	0.932	37.793	7.324	7.324	0.000	0.000	0.000	0.000
40	1	40	ASN	0	0.039	0.017	39.580	-0.068	-0.068	0.000	0.000	0.000	0.000
41	1	41	ASN	0	-0.035	-0.031	42.684	-0.061	-0.061	0.000	0.000	0.000	0.000
42	1	42	ILE	0	-0.015	-0.023	43.560	0.058	0.058	0.000	0.000	0.000	0.000
43	1	43	LEU	0	-0.046	-0.020	39.425	0.017	0.017	0.000	0.000	0.000	0.000
44	1	44	VAL	0	-0.033	-0.034	40.293	-0.157	-0.157	0.000	0.000	0.000	0.000
45	1	45	PRO	0	-0.009	0.013	43.246	0.070	0.070	0.000	0.000	0.000	0.000
46	1	46	THR	0	-0.022	-0.038	45.791	0.082	0.082	0.000	0.000	0.000	0.000
47	1	47	ASP	-1	-0.898	-0.928	44.025	-7.019	-7.019	0.000	0.000	0.000	0.000
48	1	48	PHE	0	0.026	0.042	37.300	-0.089	-0.089	0.000	0.000	0.000	0.000
49	1	49	THR	0	-0.029	-0.039	37.065	0.101	0.101	0.000	0.000	0.000	0.000
50	1	50	TRP	0	0.014	-0.006	36.388	-0.245	-0.245	0.000	0.000	0.000	0.000
51	1	51	VAL	0	0.005	0.005	32.455	-0.176	-0.176	0.000	0.000	0.000	0.000
52	1	52	ASP	-1	-0.774	-0.883	30.621	-10.843	-10.843	0.000	0.000	0.000	0.000
53	1	53	ASN	0	-0.049	-0.025	32.720	0.191	0.191	0.000	0.000	0.000	0.000
54	1	54	GLY	0	0.059	0.025	35.732	0.058	0.058	0.000	0.000	0.000	0.000
55	1	55	ILE	0	-0.006	-0.013	31.517	-0.251	-0.251	0.000	0.000	0.000	0.000
56	1	56	ALA	0	0.052	0.034	29.663	0.264	0.264	0.000	0.000	0.000	0.000
57	1	57	ALA	0	-0.010	-0.035	30.770	-0.213	-0.213	0.000	0.000	0.000	0.000
58	1	58	ASP	-1	-0.891	-0.924	27.113	-11.650	-11.650	0.000	0.000	0.000	0.000
59	1	59	ASP	-1	-0.750	-0.875	27.142	-12.096	-12.096	0.000	0.000	0.000	0.000
60	1	60	VAL	0	-0.131	-0.052	28.120	-0.119	-0.119	0.000	0.000	0.000	0.000
61	1	61	ILE	0	0.011	0.004	30.413	-0.093	-0.093	0.000	0.000	0.000	0.000
62	1	62	GLU	-1	-0.749	-0.890	33.104	-8.437	-8.437	0.000	0.000	0.000	0.000
63	1	63	VAL	0	-0.047	-0.015	36.484	-0.155	-0.155	0.000	0.000	0.000	0.000
64	1	64	THR	0	0.071	0.036	38.791	0.195	0.195	0.000	0.000	0.000	0.000
65	1	65	SER	0	0.029	-0.004	42.250	-0.087	-0.087	0.000	0.000	0.000	0.000
66	1	66	ASN	0	-0.045	-0.022	43.785	0.198	0.198	0.000	0.000	0.000	0.000
67	1	67	GLY	0	-0.002	0.000	40.159	-0.041	-0.041	0.000	0.000	0.000	0.000
68	1	68	THR	0	-0.037	-0.017	38.375	-0.192	-0.192	0.000	0.000	0.000	0.000
69	1	69	ARG	1	0.907	0.950	32.713	9.276	9.276	0.000	0.000	0.000	0.000
70	1	70	THR	0	-0.015	-0.019	31.801	-0.164	-0.164	0.000	0.000	0.000	0.000
71	1	71	SER	0	-0.065	-0.020	34.855	-0.025	-0.025	0.000	0.000	0.000	0.000
72	1	72	ASP	-1	-0.847	-0.912	38.230	-7.839	-7.839	0.000	0.000	0.000	0.000
73	1	73	GLN	0	-0.088	-0.033	31.702	-0.282	-0.282	0.000	0.000	0.000	0.000
74	1	74	VAL	0	-0.031	-0.019	33.871	-0.274	-0.274	0.000	0.000	0.000	0.000
75	1	75	LEU	0	-0.018	0.003	34.293	0.291	0.291	0.000	0.000	0.000	0.000
76	1	76	GLN	0	-0.023	-0.012	36.897	0.225	0.225	0.000	0.000	0.000	0.000
77	1	77	LYS	1	0.850	0.914	40.485	7.508	7.508	0.000	0.000	0.000	0.000
78	1	78	GLY	0	0.010	0.008	42.703	0.119	0.119	0.000	0.000	0.000	0.000
79	1	79	GLY	0	0.026	0.010	43.940	0.121	0.121	0.000	0.000	0.000	0.000
80	1	80	TYR	0	-0.028	-0.026	41.822	0.075	0.075	0.000	0.000	0.000	0.000
81	1	81	PHE	0	0.017	-0.002	35.135	-0.125	-0.125	0.000	0.000	0.000	0.000
82	1	82	VAL	0	-0.011	0.010	33.128	0.158	0.158	0.000	0.000	0.000	0.000
83	1	83	ILE	0	0.042	0.029	30.005	-0.228	-0.228	0.000	0.000	0.000	0.000
84	1	84	ASN	0	0.047	0.012	27.614	-0.058	-0.058	0.000	0.000	0.000	0.000
85	1	85	PRO	0	0.020	0.002	27.495	-0.336	-0.336	0.000	0.000	0.000	0.000
86	1	86	ASN	0	-0.002	-0.004	23.419	-0.754	-0.754	0.000	0.000	0.000	0.000
87	1	87	ASN	0	0.008	-0.009	22.620	-1.160	-1.160	0.000	0.000	0.000	0.000
88	1	88	VAL	0	-0.033	0.002	24.172	-0.213	-0.213	0.000	0.000	0.000	0.000
89	1	89	LYS	1	0.774	0.906	20.146	14.195	14.195	0.000	0.000	0.000	0.000
90	1	90	SER	0	-0.003	-0.019	22.684	-0.033	-0.033	0.000	0.000	0.000	0.000
91	1	91	VAL	0	0.011	0.010	25.571	0.176	0.176	0.000	0.000	0.000	0.000
92	1	92	GLY	0	0.035	0.015	28.886	-0.009	-0.009	0.000	0.000	0.000	0.000
93	1	93	THR	0	-0.011	-0.021	29.479	0.239	0.239	0.000	0.000	0.000	0.000
94	1	94	PRO	0	-0.023	-0.008	32.326	-0.021	-0.021	0.000	0.000	0.000	0.000
95	1	95	MET	0	0.014	0.010	33.992	0.023	0.023	0.000	0.000	0.000	0.000
96	1	96	LYS	1	0.924	0.964	37.983	7.159	7.159	0.000	0.000	0.000	0.000
97	1	97	GLY	0	0.048	0.015	40.929	-0.045	-0.045	0.000	0.000	0.000	0.000
98	1	98	SER	0	0.014	0.003	40.971	0.118	0.118	0.000	0.000	0.000	0.000
99	1	99	GLY	0	0.046	0.024	42.869	0.012	0.012	0.000	0.000	0.000	0.000
100	1	100	GLY	0	0.002	0.013	44.987	0.166	0.166	0.000	0.000	0.000	0.000
101	1	101	LEU	0	-0.023	-0.013	43.506	0.046	0.046	0.000	0.000	0.000	0.000
102	1	102	SER	0	-0.023	-0.024	39.870	-0.042	-0.042	0.000	0.000	0.000	0.000
103	1	103	TRP	0	-0.041	-0.012	37.662	-0.054	-0.054	0.000	0.000	0.000	0.000
104	1	104	ALA	0	-0.018	-0.008	33.070	-0.004	-0.004	0.000	0.000	0.000	0.000
105	1	105	GLN	0	0.031	0.032	28.417	-0.075	-0.075	0.000	0.000	0.000	0.000
106	1	106	VAL	0	-0.073	-0.033	28.171	-0.235	-0.235	0.000	0.000	0.000	0.000
107	1	107	ASN	0	-0.010	0.007	23.361	-0.355	-0.355	0.000	0.000	0.000	0.000
108	1	108	PHE	0	0.034	-0.019	25.209	0.077	0.077	0.000	0.000	0.000	0.000
109	1	109	THR	0	-0.060	-0.021	22.104	-0.767	-0.767	0.000	0.000	0.000	0.000
110	1	110	THR	0	-0.061	-0.034	22.023	-0.774	-0.774	0.000	0.000	0.000	0.000
111	1	111	GLY	0	-0.002	-0.018	24.429	-0.100	-0.100	0.000	0.000	0.000	0.000
112	1	112	GLY	0	-0.009	0.019	23.400	-0.020	-0.020	0.000	0.000	0.000	0.000
113	1	113	ASN	0	-0.091	-0.037	24.260	-0.289	-0.289	0.000	0.000	0.000	0.000
114	1	114	VAL	0	0.057	0.033	27.130	0.224	0.224	0.000	0.000	0.000	0.000
115	1	115	TRP	0	-0.097	-0.049	30.214	0.163	0.163	0.000	0.000	0.000	0.000
116	1	116	LEU	0	0.048	0.013	33.377	0.132	0.132	0.000	0.000	0.000	0.000
117	1	117	ASN	0	0.028	0.022	36.099	0.028	0.028	0.000	0.000	0.000	0.000
118	1	118	THR	0	-0.027	0.002	35.617	0.083	0.083	0.000	0.000	0.000	0.000
119	1	119	THR	0	-0.055	-0.030	38.058	0.053	0.053	0.000	0.000	0.000	0.000
120	1	120	SER	0	-0.002	-0.013	40.022	0.196	0.196	0.000	0.000	0.000	0.000
121	1	121	LYS	1	0.977	0.987	32.041	9.483	9.483	0.000	0.000	0.000	0.000
122	1	122	ASP	-1	-0.823	-0.912	35.682	-8.526	-8.526	0.000	0.000	0.000	0.000
123	1	123	ASN	0	-0.007	0.000	37.603	0.020	0.020	0.000	0.000	0.000	0.000
124	1	124	LEU	0	-0.003	-0.001	32.661	-0.060	-0.060	0.000	0.000	0.000	0.000
125	1	125	LEU	0	-0.029	-0.010	31.923	-0.141	-0.141	0.000	0.000	0.000	0.000
126	1	126	TYR	0	-0.059	-0.056	34.361	0.013	0.013	0.000	0.000	0.000	0.000
127	1	127	GLY	0	0.013	0.025	38.022	0.169	0.169	0.000	0.000	0.000	0.000
128	1	128	LYS	0	-0.010	-0.007	39.872	0.279	0.279	0.000	0.000	0.000	0.000

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