FMO DATABASE

FMODB ID: Z95RN

Calculation Name: 1E8R-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1E8R

Chain ID: A

ChEMBL ID:

UniProt ID: P14768

Base Structure: SolutionNMR

Registration Date: 2025-10-11

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	48
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-231463.370706
FMO2-HF: Nuclear repulsion	211430.239337
FMO2-HF: Total energy	-20033.131369
FMO2-MP2: Total energy	-20087.798207

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:20:MET)

Summations of interaction energy for fragment #1(A:20: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.
-49.835	-45.987	-0.034	-1.987	-1.826	-0.008

Interaction energy analysis for fragmet #1(A:20:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / q_NPA : 0.903

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	22	ASN	0	-0.001	0.019	3.706	1.871	5.717	-0.033	-1.976	-1.837	-0.008
48	A	69	GLY	-1	-0.942	-0.953	4.885	-51.737	-51.735	-0.001	-0.011	0.011	0.000
4	A	23	GLN	0	0.014	0.007	5.756	1.150	1.150	0.000	0.000	0.000	0.000
5	A	24	GLN	0	0.008	0.003	7.441	1.315	1.315	0.000	0.000	0.000	0.000
6	A	25	CYS	0	-0.046	-0.003	10.759	0.568	0.568	0.000	0.000	0.000	0.000
7	A	26	ASN	0	0.004	0.008	14.546	0.895	0.895	0.000	0.000	0.000	0.000
8	A	27	TRP	0	0.004	-0.022	16.896	0.537	0.537	0.000	0.000	0.000	0.000
9	A	28	TYR	0	-0.045	-0.047	19.420	0.568	0.568	0.000	0.000	0.000	0.000
10	A	29	GLY	0	0.018	0.024	20.807	0.574	0.574	0.000	0.000	0.000	0.000
11	A	30	THR	0	-0.048	-0.017	18.702	-0.264	-0.264	0.000	0.000	0.000	0.000
12	A	31	LEU	0	0.011	-0.002	12.263	-0.370	-0.370	0.000	0.000	0.000	0.000
13	A	32	TYR	0	-0.036	-0.009	14.092	0.607	0.607	0.000	0.000	0.000	0.000
14	A	33	PRO	0	0.056	0.039	9.907	-0.877	-0.877	0.000	0.000	0.000	0.000
15	A	34	LEU	0	-0.008	0.008	10.095	1.663	1.663	0.000	0.000	0.000	0.000
16	A	35	CYS	0	-0.071	0.009	10.912	-1.546	-1.546	0.000	0.000	0.000	0.000
17	A	36	VAL	0	-0.003	-0.016	11.233	1.028	1.028	0.000	0.000	0.000	0.000
18	A	37	THR	0	0.030	0.011	13.841	0.954	0.954	0.000	0.000	0.000	0.000
19	A	38	THR	0	0.028	0.010	16.055	1.162	1.162	0.000	0.000	0.000	0.000
20	A	39	THR	0	-0.024	-0.020	16.647	-0.046	-0.046	0.000	0.000	0.000	0.000
21	A	40	ASN	0	-0.056	-0.026	18.149	0.338	0.338	0.000	0.000	0.000	0.000
22	A	41	GLY	0	0.030	0.014	20.582	0.762	0.762	0.000	0.000	0.000	0.000
23	A	42	TRP	0	0.011	0.005	19.529	-0.806	-0.806	0.000	0.000	0.000	0.000
24	A	43	GLY	0	0.020	-0.006	18.403	0.450	0.450	0.000	0.000	0.000	0.000
25	A	44	TRP	0	-0.042	-0.018	17.298	0.182	0.182	0.000	0.000	0.000	0.000
26	A	45	GLU	-1	-0.873	-0.959	10.333	-24.143	-24.143	0.000	0.000	0.000	0.000
27	A	46	ASP	-1	-0.878	-0.934	8.641	-26.158	-26.158	0.000	0.000	0.000	0.000
28	A	47	GLN	0	-0.110	-0.040	11.835	0.089	0.089	0.000	0.000	0.000	0.000
29	A	48	ARG	1	0.916	0.945	13.620	17.772	17.772	0.000	0.000	0.000	0.000
30	A	49	SER	0	0.042	0.023	16.138	0.102	0.102	0.000	0.000	0.000	0.000
31	A	51	ILE	0	0.023	0.009	14.833	1.052	1.052	0.000	0.000	0.000	0.000
32	A	52	ALA	0	0.031	0.027	15.173	-1.157	-1.157	0.000	0.000	0.000	0.000
33	A	53	ARG	1	0.953	0.957	13.763	21.023	21.023	0.000	0.000	0.000	0.000
34	A	54	SER	0	0.048	0.009	15.951	-0.131	-0.131	0.000	0.000	0.000	0.000
35	A	55	THR	0	0.009	-0.001	19.156	0.084	0.084	0.000	0.000	0.000	0.000
36	A	57	ALA	0	0.013	-0.009	14.687	0.037	0.037	0.000	0.000	0.000	0.000
37	A	58	ALA	0	-0.018	0.000	16.840	0.143	0.143	0.000	0.000	0.000	0.000
38	A	59	GLN	0	-0.018	0.021	19.998	1.257	1.257	0.000	0.000	0.000	0.000
39	A	60	PRO	0	0.015	0.013	21.335	-0.356	-0.356	0.000	0.000	0.000	0.000
40	A	61	ALA	0	0.054	0.035	22.139	-0.259	-0.259	0.000	0.000	0.000	0.000
41	A	62	PRO	0	-0.066	-0.039	21.943	0.575	0.575	0.000	0.000	0.000	0.000
42	A	63	PHE	0	0.014	0.004	19.726	-0.563	-0.563	0.000	0.000	0.000	0.000
43	A	64	GLY	0	0.048	0.025	17.472	0.230	0.230	0.000	0.000	0.000	0.000
44	A	65	ILE	0	-0.016	-0.014	11.305	-0.603	-0.603	0.000	0.000	0.000	0.000
45	A	66	VAL	0	-0.028	-0.007	11.923	0.601	0.601	0.000	0.000	0.000	0.000
46	A	67	GLY	0	0.010	-0.005	8.461	-2.137	-2.137	0.000	0.000	0.000	0.000
47	A	68	SER	0	-0.050	-0.031	7.542	3.729	3.729	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:MET)