FMO DATABASE

FMODB ID: 868LY

Calculation Name: 2LW3-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2LW3

Chain ID: A

ChEMBL ID:

UniProt ID: P9WJS9

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	90
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-535761.962958
FMO2-HF: Nuclear repulsion	501140.072668
FMO2-HF: Total energy	-34621.890291
FMO2-MP2: Total energy	-34720.76754

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:51:MET)

Summations of interaction energy for fragment #1(A:51: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.
-149.534	-142.398	9.668	-7.314	-9.487	-0.076

Interaction energy analysis for fragmet #1(A:51:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.832 / q_NPA : 0.905

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

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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	53	LEU	0	0.012	0.011	3.830	-2.805	-1.417	-0.009	-0.591	-0.788	0.001
42	A	92	THR	0	0.000	-0.010	4.434	6.818	6.981	-0.001	-0.012	-0.149	0.000
43	A	93	ASN	0	-0.035	-0.011	3.395	-8.873	-8.323	0.024	-0.269	-0.305	-0.002
44	A	94	ASP	-1	-0.907	-0.955	2.265	-42.819	-41.953	1.110	-0.790	-1.186	-0.002
45	A	95	ALA	0	0.004	0.009	3.308	4.170	4.164	-0.001	0.383	-0.376	0.000
46	A	96	ALA	0	-0.043	-0.025	4.352	-7.030	-6.790	-0.001	-0.030	-0.209	0.000
47	A	97	VAL	0	0.012	0.009	4.547	3.648	3.717	-0.001	-0.004	-0.063	0.000
66	A	116	VAL	0	0.011	0.009	2.975	-3.326	-3.002	0.063	-0.097	-0.290	0.000
67	A	117	ASP	-1	-0.879	-0.950	1.916	-104.867	-101.480	8.481	-5.847	-6.021	-0.073
68	A	118	GLY	0	-0.006	0.009	3.860	7.662	7.817	0.003	-0.057	-0.100	0.000
4	A	54	THR	0	-0.009	-0.011	6.246	2.382	2.382	0.000	0.000	0.000	0.000
5	A	55	TYR	0	-0.032	-0.025	9.093	0.236	0.236	0.000	0.000	0.000	0.000
6	A	56	GLU	-1	-0.853	-0.948	12.591	-18.351	-18.351	0.000	0.000	0.000	0.000
7	A	57	ILE	0	-0.032	0.005	15.472	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	58	PHE	0	0.036	0.012	18.443	0.183	0.183	0.000	0.000	0.000	0.000
9	A	59	GLY	0	0.029	0.002	21.833	0.234	0.234	0.000	0.000	0.000	0.000
10	A	60	PRO	0	0.004	0.016	25.675	-0.173	-0.173	0.000	0.000	0.000	0.000
11	A	61	PRO	0	-0.029	0.003	28.720	-0.127	-0.127	0.000	0.000	0.000	0.000
12	A	62	GLY	0	-0.014	-0.013	29.751	0.371	0.371	0.000	0.000	0.000	0.000
13	A	63	THR	0	-0.059	-0.039	28.291	0.356	0.356	0.000	0.000	0.000	0.000
14	A	64	VAL	0	0.007	0.013	28.539	-0.346	-0.346	0.000	0.000	0.000	0.000
15	A	65	ALA	0	-0.009	-0.032	25.899	0.161	0.161	0.000	0.000	0.000	0.000
16	A	66	ASP	-1	-0.849	-0.906	26.418	-11.668	-11.668	0.000	0.000	0.000	0.000
17	A	67	ILE	0	-0.028	-0.008	20.175	-0.282	-0.282	0.000	0.000	0.000	0.000
18	A	68	SER	0	-0.007	-0.010	21.954	0.158	0.158	0.000	0.000	0.000	0.000
19	A	69	TYR	0	0.004	-0.003	12.475	-0.489	-0.489	0.000	0.000	0.000	0.000
20	A	70	PHE	0	-0.028	-0.012	16.493	0.781	0.781	0.000	0.000	0.000	0.000
21	A	71	ASP	-1	-0.865	-0.937	15.033	-20.804	-20.804	0.000	0.000	0.000	0.000
22	A	72	VAL	0	-0.016	-0.012	10.057	0.644	0.644	0.000	0.000	0.000	0.000
23	A	73	ASN	0	-0.026	-0.020	13.434	0.067	0.067	0.000	0.000	0.000	0.000
24	A	74	SER	0	-0.052	-0.021	15.987	1.069	1.069	0.000	0.000	0.000	0.000
25	A	75	GLU	-1	-0.944	-0.972	18.571	-13.516	-13.516	0.000	0.000	0.000	0.000
26	A	76	PRO	0	-0.045	-0.027	19.701	-0.495	-0.495	0.000	0.000	0.000	0.000
27	A	77	GLN	0	0.068	0.059	17.093	0.033	0.033	0.000	0.000	0.000	0.000
28	A	78	ARG	1	0.960	0.965	21.421	11.709	11.709	0.000	0.000	0.000	0.000
29	A	79	VAL	0	-0.053	-0.014	23.557	0.107	0.107	0.000	0.000	0.000	0.000
30	A	80	ASP	-1	-0.875	-0.937	26.161	-10.679	-10.679	0.000	0.000	0.000	0.000
31	A	81	GLY	0	-0.022	-0.020	29.713	0.098	0.098	0.000	0.000	0.000	0.000
32	A	82	ALA	0	-0.026	-0.005	26.324	0.109	0.109	0.000	0.000	0.000	0.000
33	A	83	VAL	0	0.021	-0.001	27.987	0.170	0.170	0.000	0.000	0.000	0.000
34	A	84	LEU	0	0.004	-0.001	24.124	0.221	0.221	0.000	0.000	0.000	0.000
35	A	85	PRO	0	-0.010	0.020	20.820	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	86	TRP	0	0.022	0.003	19.140	0.029	0.029	0.000	0.000	0.000	0.000
37	A	87	SER	0	-0.033	-0.018	13.517	-0.734	-0.734	0.000	0.000	0.000	0.000
38	A	88	LEU	0	-0.003	0.008	13.529	0.747	0.747	0.000	0.000	0.000	0.000
39	A	89	HIS	0	0.000	-0.011	9.990	-2.262	-2.262	0.000	0.000	0.000	0.000
40	A	90	ILE	0	0.022	0.020	8.513	1.541	1.541	0.000	0.000	0.000	0.000
41	A	91	THR	0	-0.033	-0.021	6.058	-5.756	-5.756	0.000	0.000	0.000	0.000
48	A	98	MET	0	-0.033	-0.032	7.275	0.299	0.299	0.000	0.000	0.000	0.000
49	A	99	GLY	0	0.053	0.029	10.394	0.277	0.277	0.000	0.000	0.000	0.000
50	A	100	ASN	0	-0.058	-0.028	13.238	-0.370	-0.370	0.000	0.000	0.000	0.000
51	A	101	ILE	0	0.015	0.020	15.795	0.375	0.375	0.000	0.000	0.000	0.000
52	A	102	VAL	0	-0.022	-0.014	18.247	0.068	0.068	0.000	0.000	0.000	0.000
53	A	103	ALA	0	0.022	0.000	21.904	-0.214	-0.214	0.000	0.000	0.000	0.000
54	A	104	GLN	0	-0.014	-0.002	24.577	-0.097	-0.097	0.000	0.000	0.000	0.000
55	A	105	GLY	0	0.082	0.035	28.100	0.309	0.309	0.000	0.000	0.000	0.000
56	A	106	ASN	0	-0.089	-0.046	29.469	0.017	0.017	0.000	0.000	0.000	0.000
57	A	107	SER	0	-0.044	-0.031	27.525	0.272	0.272	0.000	0.000	0.000	0.000
58	A	108	ASP	-1	-0.869	-0.944	30.631	-10.158	-10.158	0.000	0.000	0.000	0.000
59	A	109	SER	0	-0.044	-0.032	25.978	-0.135	-0.135	0.000	0.000	0.000	0.000
60	A	110	ILE	0	0.010	0.028	24.257	-0.197	-0.197	0.000	0.000	0.000	0.000
61	A	111	GLY	0	0.004	0.009	21.900	0.229	0.229	0.000	0.000	0.000	0.000
62	A	112	CYS	0	-0.062	-0.017	17.149	-0.250	-0.250	0.000	0.000	0.000	0.000
63	A	113	ARG	1	0.863	0.916	13.799	20.705	20.705	0.000	0.000	0.000	0.000
64	A	114	ILE	0	0.028	0.007	9.064	-0.781	-0.781	0.000	0.000	0.000	0.000
65	A	115	THR	0	-0.019	0.003	7.784	1.743	1.743	0.000	0.000	0.000	0.000
69	A	119	LYS	1	0.894	0.948	6.876	30.281	30.281	0.000	0.000	0.000	0.000
70	A	120	VAL	0	0.055	0.030	8.921	-1.704	-1.704	0.000	0.000	0.000	0.000
71	A	121	ARG	1	0.904	0.938	7.571	33.215	33.215	0.000	0.000	0.000	0.000
72	A	122	ALA	0	0.041	0.012	11.555	1.776	1.776	0.000	0.000	0.000	0.000
73	A	123	GLU	-1	-0.938	-0.956	12.818	-21.648	-21.648	0.000	0.000	0.000	0.000
74	A	124	ARG	1	0.916	0.951	15.419	16.803	16.803	0.000	0.000	0.000	0.000
75	A	125	VAL	0	0.079	0.052	18.569	0.028	0.028	0.000	0.000	0.000	0.000
76	A	126	SER	0	0.009	-0.003	21.336	0.268	0.268	0.000	0.000	0.000	0.000
77	A	127	ASN	0	-0.023	-0.009	24.681	-0.414	-0.414	0.000	0.000	0.000	0.000
78	A	128	GLU	-1	-0.918	-0.968	27.651	-10.688	-10.688	0.000	0.000	0.000	0.000
79	A	129	VAL	0	-0.028	-0.016	30.061	-0.061	-0.061	0.000	0.000	0.000	0.000
80	A	130	ASN	0	0.011	-0.010	32.832	0.399	0.399	0.000	0.000	0.000	0.000
81	A	131	ALA	0	0.019	0.048	28.384	0.186	0.186	0.000	0.000	0.000	0.000
82	A	132	TYR	0	-0.034	-0.035	30.258	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	133	THR	0	0.004	0.001	33.065	0.250	0.250	0.000	0.000	0.000	0.000
84	A	134	TYR	0	0.003	0.018	31.666	0.286	0.286	0.000	0.000	0.000	0.000
85	A	135	CYS	0	-0.059	-0.045	32.218	-0.219	-0.219	0.000	0.000	0.000	0.000
86	A	136	LEU	0	0.016	0.019	34.817	0.305	0.305	0.000	0.000	0.000	0.000
87	A	137	VAL	0	0.006	0.009	35.844	-0.139	-0.139	0.000	0.000	0.000	0.000
88	A	138	LYS	1	0.949	0.968	37.951	8.267	8.267	0.000	0.000	0.000	0.000
89	A	139	SER	0	-0.034	-0.039	40.570	0.036	0.036	0.000	0.000	0.000	0.000
90	A	140	ALA	-1	-0.939	-0.936	44.118	-7.062	-7.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:51:MET)