FMO DATABASE

FMODB ID: 4YY1N

Calculation Name: 2R1J-L-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2R1J

Chain ID: L

ChEMBL ID:

UniProt ID: P69202

Base Structure: X-ray

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	66
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-392511.982652
FMO2-HF: Nuclear repulsion	366437.474258
FMO2-HF: Total energy	-26074.508393
FMO2-MP2: Total energy	-26149.609409

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:3:THR)

Summations of interaction energy for fragment #1(A:3:THR)

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.
24.643	26.508	0.025	-0.689	-1.2	-0.003

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.868 / q_NPA : 0.916

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

Sort

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	5	LEU	0	0.041	0.025	3.349	0.249	2.037	0.026	-0.687	-1.127	-0.003
7	A	9	ARG	1	0.817	0.908	4.243	41.307	41.384	-0.001	-0.002	-0.073	0.000
4	A	6	MET	0	0.049	0.043	6.029	3.691	3.691	0.000	0.000	0.000	0.000
5	A	7	GLY	0	0.042	0.023	8.649	2.290	2.290	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.872	-0.945	6.402	-44.474	-44.474	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.003	0.004	10.295	2.518	2.518	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.870	0.931	13.204	22.123	22.123	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.001	-0.006	12.324	1.723	1.723	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.919	0.970	14.096	17.769	17.769	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.829	0.864	15.813	17.166	17.166	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.874	0.927	17.366	17.218	17.218	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.949	0.976	17.654	16.896	16.896	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.023	0.013	19.806	0.665	0.665	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.910	0.979	22.123	12.552	12.552	0.000	0.000	0.000	0.000
17	A	19	ILE	0	0.051	0.045	22.465	0.551	0.551	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.980	0.986	23.081	9.869	9.869	0.000	0.000	0.000	0.000
19	A	21	GLN	0	0.012	-0.008	19.439	0.734	0.734	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.028	0.004	23.301	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.055	-0.013	26.154	0.341	0.341	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.073	0.025	18.921	0.176	0.176	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.042	0.020	23.574	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.942	0.973	24.800	9.903	9.903	0.000	0.000	0.000	0.000
25	A	27	MET	0	-0.049	-0.027	24.657	0.267	0.267	0.000	0.000	0.000	0.000
26	A	28	VAL	0	-0.038	-0.006	21.319	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.031	0.033	24.634	0.126	0.126	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.032	-0.008	22.507	0.078	0.078	0.000	0.000	0.000	0.000
29	A	31	SER	0	0.027	0.010	25.955	0.025	0.025	0.000	0.000	0.000	0.000
30	A	32	ASN	0	0.032	-0.016	24.199	-0.277	-0.277	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.004	0.009	22.929	-0.631	-0.631	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.083	0.053	21.442	-0.704	-0.704	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.009	0.000	18.950	-0.879	-0.879	0.000	0.000	0.000	0.000
34	A	36	SER	0	-0.030	-0.021	18.070	-1.424	-1.424	0.000	0.000	0.000	0.000
35	A	37	GLN	0	-0.052	-0.040	17.340	-0.682	-0.682	0.000	0.000	0.000	0.000
36	A	38	TRP	0	0.064	0.026	15.166	-1.023	-1.023	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.791	-0.854	13.608	-19.630	-19.630	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.735	0.853	13.021	16.498	16.498	0.000	0.000	0.000	0.000
39	A	41	SER	0	0.006	0.007	9.124	-0.628	-0.628	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.802	-0.860	12.131	-16.520	-16.520	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.002	-0.010	15.283	0.667	0.667	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.898	-0.955	10.620	-27.262	-27.262	0.000	0.000	0.000	0.000
43	A	45	PRO	0	-0.056	-0.020	14.608	1.214	1.214	0.000	0.000	0.000	0.000
44	A	46	ASN	0	0.081	0.037	17.403	-0.455	-0.455	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.056	0.014	19.622	-0.118	-0.118	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.908	-0.947	20.624	-11.500	-11.500	0.000	0.000	0.000	0.000
47	A	49	ASN	0	0.019	-0.008	21.007	0.180	0.180	0.000	0.000	0.000	0.000
48	A	50	LEU	0	0.007	0.013	14.510	-0.146	-0.146	0.000	0.000	0.000	0.000
49	A	51	LEU	0	0.026	0.016	18.369	-0.196	-0.196	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.025	0.032	20.759	0.291	0.291	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.009	-0.014	16.045	0.111	0.111	0.000	0.000	0.000	0.000
52	A	54	SER	0	-0.024	-0.032	16.888	0.104	0.104	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.888	0.949	18.205	13.091	13.091	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.021	-0.009	21.478	0.222	0.222	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.046	-0.028	15.645	0.073	0.073	0.000	0.000	0.000	0.000
56	A	58	GLN	0	-0.032	-0.017	18.381	-0.631	-0.631	0.000	0.000	0.000	0.000
57	A	59	CYS	0	-0.048	-0.017	15.098	-0.392	-0.392	0.000	0.000	0.000	0.000
58	A	60	SER	0	0.091	0.056	14.651	0.430	0.430	0.000	0.000	0.000	0.000
59	A	61	PRO	0	0.027	-0.012	14.755	-0.819	-0.819	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.857	-0.933	12.476	-19.400	-19.400	0.000	0.000	0.000	0.000
61	A	63	TYR	0	0.018	0.024	10.389	-1.876	-1.876	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.021	-0.015	9.357	-2.309	-2.309	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.030	-0.016	8.931	-2.854	-2.854	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.864	0.926	6.368	24.152	24.152	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.057	-0.009	5.405	-4.449	-4.449	0.000	0.000	0.000	0.000
66	A	68	ASP	-2	-1.836	-1.915	7.127	-51.269	-51.269	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:THR)