FMO DATABASE

FMODB ID: RKN78

Calculation Name: 2L7H-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2L7H

Chain ID: A

ChEMBL ID:

UniProt ID: O28769

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	58
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-284854.023616
FMO2-HF: Nuclear repulsion	262214.258615
FMO2-HF: Total energy	-22639.765001
FMO2-MP2: Total energy	-22705.251296

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:274:GLY)

Summations of interaction energy for fragment #1(A:274: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.
28.349	29.009	-0.005	-0.199	-0.456	0

Interaction energy analysis for fragmet #1(A:274:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.896 / q_NPA : 0.936

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	276	HIS	0	0.076	0.054	3.842	-0.072	0.588	-0.005	-0.199	-0.456
4	A	277	MET	0	0.055	0.016	5.762	4.720	4.720	0.000	0.000	0.000
5	A	278	SER	0	-0.020	-0.007	5.094	3.497	3.497	0.000	0.000	0.000
6	A	279	THR	0	-0.042	-0.035	6.829	2.128	2.128	0.000	0.000	0.000
7	A	280	ILE	0	-0.011	-0.008	9.062	2.607	2.607	0.000	0.000	0.000
8	A	281	THR	0	0.031	0.013	11.347	1.109	1.109	0.000	0.000	0.000
9	A	282	ARG	1	0.953	0.983	7.903	32.341	32.341	0.000	0.000	0.000
10	A	283	PRO	0	0.059	0.036	13.696	1.175	1.175	0.000	0.000	0.000
11	A	284	ILE	0	0.011	0.012	16.417	1.176	1.176	0.000	0.000	0.000
12	A	285	ILE	0	0.009	0.023	15.982	0.955	0.955	0.000	0.000	0.000
13	A	286	GLU	-1	-0.856	-0.917	16.549	-17.936	-17.936	0.000	0.000	0.000
14	A	287	LEU	0	-0.020	-0.005	19.796	0.797	0.797	0.000	0.000	0.000
15	A	288	SER	0	-0.015	-0.019	21.082	0.636	0.636	0.000	0.000	0.000
16	A	289	ASN	0	0.021	-0.001	20.697	0.934	0.934	0.000	0.000	0.000
17	A	290	THR	0	-0.072	-0.046	23.622	0.410	0.410	0.000	0.000	0.000
18	A	291	ALA	0	0.003	-0.004	26.035	0.473	0.473	0.000	0.000	0.000
19	A	292	ASP	-1	-0.899	-0.949	26.348	-11.194	-11.194	0.000	0.000	0.000
20	A	293	LYS	1	0.949	0.978	25.116	12.528	12.528	0.000	0.000	0.000
21	A	294	ILE	0	-0.034	-0.016	29.479	0.366	0.366	0.000	0.000	0.000
22	A	295	ALA	0	-0.021	-0.010	31.893	0.356	0.356	0.000	0.000	0.000
23	A	296	GLU	-1	-0.945	-0.949	32.334	-9.392	-9.392	0.000	0.000	0.000
24	A	297	GLY	0	0.025	0.019	34.976	0.263	0.263	0.000	0.000	0.000
25	A	298	ASN	0	-0.124	-0.071	31.900	-0.122	-0.122	0.000	0.000	0.000
26	A	299	LEU	0	0.021	-0.006	33.606	-0.284	-0.284	0.000	0.000	0.000
27	A	300	GLU	-1	-0.933	-0.970	34.749	-8.758	-8.758	0.000	0.000	0.000
28	A	301	ALA	0	-0.040	-0.012	29.585	-0.228	-0.228	0.000	0.000	0.000
29	A	302	GLU	-1	-0.904	-0.956	27.879	-10.532	-10.532	0.000	0.000	0.000
30	A	303	VAL	0	-0.009	0.003	25.499	-0.517	-0.517	0.000	0.000	0.000
31	A	304	PRO	0	0.025	0.022	20.860	-0.123	-0.123	0.000	0.000	0.000
32	A	305	HIS	0	-0.041	-0.067	16.321	0.287	0.287	0.000	0.000	0.000
33	A	306	GLN	0	0.014	0.000	21.117	0.114	0.114	0.000	0.000	0.000
34	A	307	ASN	0	-0.021	-0.016	22.251	0.621	0.621	0.000	0.000	0.000
35	A	308	ARG	1	0.798	0.896	15.190	18.589	18.589	0.000	0.000	0.000
36	A	309	ALA	0	0.015	-0.018	21.628	0.686	0.686	0.000	0.000	0.000
37	A	310	ASP	-1	-0.781	-0.856	17.825	-17.006	-17.006	0.000	0.000	0.000
38	A	311	GLU	-1	-0.851	-0.946	20.890	-12.939	-12.939	0.000	0.000	0.000
39	A	312	ILE	0	-0.047	-0.013	17.163	0.292	0.292	0.000	0.000	0.000
40	A	313	GLY	0	0.028	0.020	20.636	0.347	0.347	0.000	0.000	0.000
41	A	314	ILE	0	-0.039	-0.016	22.887	0.672	0.672	0.000	0.000	0.000
42	A	315	LEU	0	0.022	0.016	22.435	0.467	0.467	0.000	0.000	0.000
43	A	316	ALA	0	0.034	0.031	23.230	0.491	0.491	0.000	0.000	0.000
44	A	317	LYS	1	0.893	0.949	25.226	12.691	12.691	0.000	0.000	0.000
45	A	318	SER	0	-0.102	-0.059	27.998	0.523	0.523	0.000	0.000	0.000
46	A	319	ILE	0	0.056	0.018	25.634	0.385	0.385	0.000	0.000	0.000
47	A	320	GLU	-1	-0.786	-0.861	29.384	-9.903	-9.903	0.000	0.000	0.000
48	A	321	ARG	1	0.887	0.942	31.054	9.954	9.954	0.000	0.000	0.000
49	A	322	LEU	0	0.011	0.023	31.565	0.339	0.339	0.000	0.000	0.000
50	A	323	ARG	1	0.849	0.902	31.552	10.144	10.144	0.000	0.000	0.000
51	A	324	ARG	1	0.935	0.970	34.473	9.152	9.152	0.000	0.000	0.000
52	A	325	SER	0	-0.039	-0.038	36.913	0.305	0.305	0.000	0.000	0.000
53	A	326	LEU	0	-0.004	-0.001	35.432	0.220	0.220	0.000	0.000	0.000
54	A	327	LYS	1	0.857	0.932	38.607	8.016	8.016	0.000	0.000	0.000
55	A	328	VAL	0	-0.029	-0.028	40.340	0.172	0.172	0.000	0.000	0.000
56	A	329	ALA	0	-0.043	-0.016	42.344	0.179	0.179	0.000	0.000	0.000
57	A	330	MET	0	-0.098	-0.048	40.897	0.106	0.106	0.000	0.000	0.000
58	A	331	GLU	-2	-1.826	-1.874	44.126	-13.868	-13.868	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:274:GLY)