FMO DATABASE

FMODB ID: LVGK9

Calculation Name: 2LNH-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2LNH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UHR4

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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	65
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-357729.267079
FMO2-HF: Nuclear repulsion	332139.794386
FMO2-HF: Total energy	-25589.472693
FMO2-MP2: Total energy	-25663.80674

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:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-83.879	-83.134	-0.01	-0.272	-0.463	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.847 / 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

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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].
3	A	3	ASN	0	0.014	-0.002	3.830	-3.278	-2.533	-0.010	-0.272	-0.463
4	A	4	PHE	0	0.025	0.020	6.784	1.306	1.306	0.000	0.000	0.000
5	A	5	GLN	0	-0.045	-0.022	10.498	-0.007	-0.007	0.000	0.000	0.000
6	A	6	HIS	0	0.097	0.048	13.353	-0.572	-0.572	0.000	0.000	0.000
7	A	7	ILE	0	0.013	0.013	13.819	1.025	1.025	0.000	0.000	0.000
8	A	8	GLY	0	-0.020	-0.020	12.006	-1.707	-1.707	0.000	0.000	0.000
9	A	9	HIS	0	-0.056	-0.034	12.584	-0.985	-0.985	0.000	0.000	0.000
10	A	10	VAL	0	-0.025	-0.010	15.025	0.596	0.596	0.000	0.000	0.000
11	A	11	GLY	0	0.052	0.041	15.605	-1.086	-1.086	0.000	0.000	0.000
12	A	12	TRP	0	0.009	-0.035	16.305	1.314	1.314	0.000	0.000	0.000
13	A	13	ASP	-1	-0.841	-0.908	15.388	-20.936	-20.936	0.000	0.000	0.000
14	A	14	PRO	0	-0.044	-0.019	16.864	1.114	1.114	0.000	0.000	0.000
15	A	15	ASN	0	-0.037	-0.025	18.436	1.440	1.440	0.000	0.000	0.000
16	A	16	THR	0	-0.011	-0.010	19.483	0.749	0.749	0.000	0.000	0.000
17	A	17	GLY	0	0.061	0.050	21.458	0.594	0.594	0.000	0.000	0.000
18	A	18	PHE	0	-0.008	-0.015	20.435	-0.789	-0.789	0.000	0.000	0.000
19	A	19	ASP	-1	-0.917	-0.954	17.397	-16.876	-16.876	0.000	0.000	0.000
20	A	20	LEU	0	-0.033	-0.028	20.685	-0.032	-0.032	0.000	0.000	0.000
21	A	21	ASN	0	-0.046	-0.032	21.629	0.596	0.596	0.000	0.000	0.000
22	A	22	ASN	0	-0.045	-0.019	17.966	0.115	0.115	0.000	0.000	0.000
23	A	23	LEU	0	-0.018	0.006	19.251	-0.582	-0.582	0.000	0.000	0.000
24	A	24	ASP	-1	-0.797	-0.894	18.533	-16.144	-16.144	0.000	0.000	0.000
25	A	25	PRO	0	-0.047	-0.033	20.865	0.761	0.761	0.000	0.000	0.000
26	A	26	GLU	-1	-0.880	-0.946	23.334	-12.661	-12.661	0.000	0.000	0.000
27	A	27	LEU	0	0.011	0.002	21.120	0.470	0.470	0.000	0.000	0.000
28	A	28	LYS	1	0.944	0.980	24.513	12.514	12.514	0.000	0.000	0.000
29	A	29	ASN	0	-0.019	-0.007	26.939	0.631	0.631	0.000	0.000	0.000
30	A	30	LEU	0	0.019	0.018	27.266	0.413	0.413	0.000	0.000	0.000
31	A	31	PHE	0	-0.037	-0.033	24.383	0.228	0.228	0.000	0.000	0.000
32	A	32	ASP	-1	-0.895	-0.942	30.122	-9.017	-9.017	0.000	0.000	0.000
33	A	33	MET	0	-0.027	-0.007	32.345	0.393	0.393	0.000	0.000	0.000
34	A	34	CYS	0	-0.088	-0.052	32.884	0.279	0.279	0.000	0.000	0.000
35	A	35	GLY	0	0.003	0.018	34.689	0.206	0.206	0.000	0.000	0.000
36	A	36	ILE	0	-0.071	-0.025	29.758	0.046	0.046	0.000	0.000	0.000
37	A	37	SER	0	0.018	0.004	32.232	-0.031	-0.031	0.000	0.000	0.000
38	A	38	GLU	-1	-0.841	-0.946	28.839	-10.491	-10.491	0.000	0.000	0.000
39	A	39	ALA	0	-0.028	-0.011	28.881	-0.299	-0.299	0.000	0.000	0.000
40	A	40	GLN	0	0.044	0.005	29.917	-0.225	-0.225	0.000	0.000	0.000
41	A	41	LEU	0	0.010	0.012	25.809	-0.318	-0.318	0.000	0.000	0.000
42	A	42	LYS	1	0.876	0.933	23.401	12.533	12.533	0.000	0.000	0.000
43	A	43	ASP	-1	-0.819	-0.864	26.238	-10.668	-10.668	0.000	0.000	0.000
44	A	44	ARG	1	0.882	0.949	23.849	12.054	12.054	0.000	0.000	0.000
45	A	45	GLU	-1	-0.972	-0.977	25.302	-10.519	-10.519	0.000	0.000	0.000
46	A	46	THR	0	-0.055	-0.046	28.111	0.101	0.101	0.000	0.000	0.000
47	A	47	SER	0	-0.034	-0.040	24.252	-0.388	-0.388	0.000	0.000	0.000
48	A	48	LYS	1	0.924	0.969	20.603	13.928	13.928	0.000	0.000	0.000
49	A	49	VAL	0	-0.013	-0.010	23.903	-0.285	-0.285	0.000	0.000	0.000
50	A	50	ILE	0	-0.007	-0.001	25.558	-0.050	-0.050	0.000	0.000	0.000
51	A	51	TYR	0	-0.001	-0.004	16.574	-0.268	-0.268	0.000	0.000	0.000
52	A	52	ASP	-1	-0.882	-0.941	21.990	-13.715	-13.715	0.000	0.000	0.000
53	A	53	PHE	0	-0.056	-0.025	23.334	0.083	0.083	0.000	0.000	0.000
54	A	54	ILE	0	0.011	-0.009	20.867	0.028	0.028	0.000	0.000	0.000
55	A	55	GLU	-1	-0.961	-0.981	17.989	-17.032	-17.032	0.000	0.000	0.000
56	A	56	LYS	1	0.893	0.946	20.637	11.416	11.416	0.000	0.000	0.000
57	A	57	THR	0	-0.096	-0.051	23.506	0.661	0.661	0.000	0.000	0.000
58	A	58	GLY	0	0.038	0.050	23.970	0.450	0.450	0.000	0.000	0.000
59	A	59	GLY	0	0.075	0.038	20.111	-0.078	-0.078	0.000	0.000	0.000
60	A	60	VAL	0	-0.006	-0.015	17.431	0.511	0.511	0.000	0.000	0.000
61	A	61	GLU	-1	-0.985	-0.994	18.413	-16.791	-16.791	0.000	0.000	0.000
62	A	62	ALA	0	0.048	0.023	21.468	0.550	0.550	0.000	0.000	0.000
63	A	63	VAL	0	-0.028	-0.006	23.987	0.608	0.608	0.000	0.000	0.000
64	A	64	LYS	1	0.781	0.884	20.428	15.240	15.240	0.000	0.000	0.000
65	A	65	ASN	-1	-0.970	-0.962	25.972	-11.002	-11.002	0.000	0.000	0.000

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