FMO DATABASE

FMODB ID: N8R8Q

Calculation Name: 1CE3-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CE3

Chain ID: A

ChEMBL ID:

UniProt ID: Q40378

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	50
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-267348.496654
FMO2-HF: Nuclear repulsion	244268.101962
FMO2-HF: Total energy	-23080.394691
FMO2-MP2: Total energy	-23139.593274

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:MET)

Summations of interaction energy for fragment #1(A:1: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.
-130.831	-122.606	19.916	-14.49	-13.652	-0.141

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.772 / q_NPA : 0.884

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	3	ALA	0	0.071	0.052	3.859	5.810	7.390	-0.012	-0.653	-0.914	0.000
4	A	4	CYS	0	-0.044	-0.029	5.203	1.596	1.703	-0.002	-0.007	-0.098	0.000
49	A	53	GLU	0	-0.024	-0.059	2.086	-13.656	-12.100	6.009	-3.538	-4.028	-0.046
50	A	54	SER	-1	-0.838	-0.872	2.218	-127.221	-122.239	13.921	-10.292	-8.612	-0.095
5	A	5	THR	0	-0.008	-0.016	8.621	-0.149	-0.149	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.027	0.003	9.578	-0.324	-0.324	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.009	0.001	12.072	0.433	0.433	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.048	-0.031	14.344	-1.602	-1.602	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.785	-0.849	13.504	-21.397	-21.397	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.015	0.002	15.629	0.485	0.485	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.866	0.902	11.591	23.535	23.535	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.070	-0.006	12.763	0.208	0.208	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.041	-0.010	16.396	0.780	0.780	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.096	0.071	17.908	-0.067	-0.067	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.006	-0.037	14.437	-1.103	-1.103	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.022	0.053	15.360	0.164	0.164	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.049	-0.013	8.795	1.285	1.285	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.010	-0.013	12.199	1.813	1.813	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.925	0.970	15.199	15.850	15.850	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.040	-0.022	16.060	-0.631	-0.631	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.937	-0.955	18.192	-13.544	-13.544	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.902	-0.957	19.303	-16.650	-16.650	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.920	0.976	22.237	11.633	11.633	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.946	0.949	22.096	12.455	12.455	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.118	-0.080	23.100	0.539	0.539	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.783	-0.896	22.381	-13.263	-13.263	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.842	0.934	20.035	14.429	14.429	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.005	0.017	18.566	0.468	0.468	0.000	0.000	0.000	0.000
29	A	30	THR	0	0.067	0.030	13.124	-1.273	-1.273	0.000	0.000	0.000	0.000
30	A	31	ASN	0	0.068	0.010	10.431	-0.048	-0.048	0.000	0.000	0.000	0.000
31	A	32	CYS	0	-0.026	-0.014	8.858	-3.641	-3.641	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.030	0.018	5.634	-6.022	-6.022	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.061	0.024	5.655	-5.622	-5.622	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.025	-0.049	6.118	2.053	2.053	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.957	0.976	5.776	34.357	34.357	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.047	0.043	6.849	4.384	4.384	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.863	0.925	10.236	21.556	21.556	0.000	0.000	0.000	0.000
38	A	41	TYR	0	0.043	0.025	9.577	1.170	1.170	0.000	0.000	0.000	0.000
39	A	42	PHE	0	-0.002	-0.012	13.622	-0.274	-0.274	0.000	0.000	0.000	0.000
40	A	43	SER	0	-0.002	-0.008	16.887	-0.333	-0.333	0.000	0.000	0.000	0.000
41	A	44	ASP	-1	-0.854	-0.952	19.536	-13.236	-13.236	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.923	-0.948	22.711	-13.654	-13.654	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.000	0.013	23.447	0.425	0.425	0.000	0.000	0.000	0.000
44	A	47	THR	0	-0.017	-0.010	19.175	0.151	0.151	0.000	0.000	0.000	0.000
45	A	48	PHE	0	-0.032	-0.022	12.829	-0.558	-0.558	0.000	0.000	0.000	0.000
46	A	49	VAL	0	-0.020	-0.006	12.811	0.042	0.042	0.000	0.000	0.000	0.000
47	A	51	GLU	-1	-0.892	-0.949	7.687	-29.084	-29.084	0.000	0.000	0.000	0.000
48	A	52	GLY	0	-0.027	-0.007	6.795	-3.100	-3.100	0.000	0.000	0.000	0.000

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