FMO DATABASE

FMODB ID: Y16Q2

Calculation Name: 2LX2-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2LX2

Chain ID: A

ChEMBL ID:

UniProt ID: Q53UI9

Base Structure: SolutionNMR

Registration Date: 2025-10-04

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	67
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-365954.650708
FMO2-HF: Nuclear repulsion	339849.441895
FMO2-HF: Total energy	-26105.208814
FMO2-MP2: Total energy	-26176.269524

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:0:MET)

Summations of interaction energy for fragment #1(A:0: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.
-35.463	-33.216	-0.021	-0.951	-1.277	-0.003

Interaction energy analysis for fragmet #1(A:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.824 / q_NPA : 0.899

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	2	GLN	0	0.091	0.058	3.816	5.513	7.760	-0.021	-0.951	-1.277	-0.003
4	A	3	GLU	-1	-0.869	-0.928	6.302	-25.011	-25.011	0.000	0.000	0.000	0.000
5	A	4	SER	0	-0.010	-0.010	9.874	0.664	0.664	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.002	-0.001	12.018	0.878	0.878	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.036	-0.010	14.594	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.018	0.017	17.312	0.544	0.544	0.000	0.000	0.000	0.000
9	A	8	ALA	0	0.003	-0.006	21.035	-0.115	-0.115	0.000	0.000	0.000	0.000
10	A	9	VAL	0	0.007	-0.007	22.448	0.447	0.447	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.027	-0.018	24.817	-0.378	-0.378	0.000	0.000	0.000	0.000
12	A	11	ILE	0	0.031	0.022	23.379	0.362	0.362	0.000	0.000	0.000	0.000
13	A	12	PRO	0	0.013	0.003	26.895	-0.122	-0.122	0.000	0.000	0.000	0.000
14	A	13	ILE	0	0.020	0.012	28.749	-0.176	-0.176	0.000	0.000	0.000	0.000
15	A	14	ASN	0	-0.028	-0.016	29.633	0.136	0.136	0.000	0.000	0.000	0.000
16	A	15	THR	0	0.022	0.020	29.226	0.383	0.383	0.000	0.000	0.000	0.000
17	A	16	ALA	0	-0.011	-0.011	28.908	-0.402	-0.402	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.051	0.013	22.988	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	18	THR	0	0.026	-0.005	26.057	0.168	0.168	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.038	0.006	22.902	-0.389	-0.389	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.003	0.013	24.154	-0.316	-0.316	0.000	0.000	0.000	0.000
22	A	21	MET	0	-0.057	-0.018	25.374	0.227	0.227	0.000	0.000	0.000	0.000
23	A	22	MET	0	-0.023	0.016	20.207	-0.478	-0.478	0.000	0.000	0.000	0.000
24	A	23	THR	0	-0.030	-0.017	17.700	0.044	0.044	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.002	-0.001	13.611	0.282	0.282	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.984	0.976	13.081	19.649	19.649	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.012	0.008	6.586	-1.677	-1.677	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.012	0.004	9.401	1.214	1.214	0.000	0.000	0.000	0.000
29	A	28	SER	0	-0.016	-0.008	6.745	-2.827	-2.827	0.000	0.000	0.000	0.000
30	A	29	PRO	0	0.024	0.005	8.031	1.874	1.874	0.000	0.000	0.000	0.000
31	A	30	THR	0	-0.035	-0.014	6.303	-0.567	-0.567	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.020	-0.004	8.812	0.978	0.978	0.000	0.000	0.000	0.000
33	A	32	ILE	0	-0.030	-0.007	11.863	-1.402	-1.402	0.000	0.000	0.000	0.000
34	A	33	PRO	0	0.040	0.040	10.985	-0.813	-0.813	0.000	0.000	0.000	0.000
35	A	34	ALA	0	0.032	-0.010	11.944	1.966	1.966	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.938	-0.968	12.413	-22.161	-22.161	0.000	0.000	0.000	0.000
37	A	36	ASP	-1	-0.732	-0.861	15.377	-16.298	-16.298	0.000	0.000	0.000	0.000
38	A	37	ILE	0	-0.015	0.000	17.036	1.119	1.119	0.000	0.000	0.000	0.000
39	A	38	PRO	0	-0.044	-0.042	18.719	0.921	0.921	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.796	0.881	18.924	16.121	16.121	0.000	0.000	0.000	0.000
41	A	40	LEU	0	0.006	0.009	18.971	0.513	0.513	0.000	0.000	0.000	0.000
42	A	41	ILE	0	-0.028	-0.008	22.847	0.602	0.602	0.000	0.000	0.000	0.000
43	A	42	SER	0	-0.046	-0.020	25.741	0.269	0.269	0.000	0.000	0.000	0.000
44	A	43	MET	0	-0.029	0.015	23.308	0.443	0.443	0.000	0.000	0.000	0.000
45	A	44	GLN	0	-0.004	-0.002	27.311	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	45	VAL	0	0.031	0.028	24.123	-0.181	-0.181	0.000	0.000	0.000	0.000
47	A	46	ASN	0	-0.124	-0.092	24.270	0.528	0.528	0.000	0.000	0.000	0.000
48	A	47	GLN	0	0.032	-0.001	22.425	0.604	0.604	0.000	0.000	0.000	0.000
49	A	48	VAL	0	-0.029	-0.014	26.293	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	49	VAL	0	0.018	0.016	20.870	-0.255	-0.255	0.000	0.000	0.000	0.000
51	A	50	PRO	0	0.018	0.005	22.646	0.174	0.174	0.000	0.000	0.000	0.000
52	A	51	MET	0	0.003	0.010	22.112	-0.533	-0.533	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.028	-0.017	18.956	0.118	0.118	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.056	-0.032	17.538	-0.905	-0.905	0.000	0.000	0.000	0.000
55	A	54	THR	0	-0.003	-0.009	12.525	0.442	0.442	0.000	0.000	0.000	0.000
56	A	55	LEU	0	0.001	0.007	15.755	0.899	0.899	0.000	0.000	0.000	0.000
57	A	56	MET	0	0.038	0.013	12.497	-1.255	-1.255	0.000	0.000	0.000	0.000
58	A	57	PRO	0	0.056	0.024	16.143	0.764	0.764	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.879	-0.938	19.134	-13.490	-13.490	0.000	0.000	0.000	0.000
60	A	59	MET	0	-0.074	-0.005	18.419	0.752	0.752	0.000	0.000	0.000	0.000
61	A	60	VAL	0	-0.024	-0.003	21.726	0.414	0.414	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.877	0.934	24.293	10.266	10.266	0.000	0.000	0.000	0.000
63	A	62	GLY	0	-0.001	-0.012	27.393	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	63	TYR	0	-0.031	-0.036	17.732	-0.068	-0.068	0.000	0.000	0.000	0.000
65	A	64	ALA	0	0.026	0.013	22.199	0.321	0.321	0.000	0.000	0.000	0.000
66	A	65	PRO	0	-0.002	0.016	17.460	-0.168	-0.168	0.000	0.000	0.000	0.000
67	A	66	ALA	-1	-0.927	-0.958	17.442	-15.958	-15.958	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:MET)