FMO DATABASE

FMODB ID: G4LR1

Calculation Name: 2J5D-B-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2J5D

Chain ID: B

ChEMBL ID:

UniProt ID: Q12983

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	45
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-154655.038571
FMO2-HF: Nuclear repulsion	137792.060492
FMO2-HF: Total energy	-16862.978079
FMO2-MP2: Total energy	-16912.929469

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(B:146:ARG)

Summations of interaction energy for fragment #1(B:146:ARG)

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.
115.358	119.996	8.602	-5.439	-7.798	-0.054

Interaction energy analysis for fragmet #1(B:146:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.829 / q_NPA : 1.899

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	B	148	THR	0	0.026	0.037	1.928	-12.193	-9.139	8.557	-4.927	-6.683	-0.049
4	B	149	SER	0	0.031	0.003	3.498	-1.040	-0.090	0.031	-0.198	-0.782	-0.002
5	B	150	VAL	0	0.066	0.045	5.259	1.236	1.268	-0.001	-0.005	-0.025	0.000
6	B	151	MET	0	-0.040	-0.011	4.265	-6.448	-5.846	0.015	-0.309	-0.308	-0.003
7	B	152	LYS	1	1.002	1.006	7.479	40.207	40.207	0.000	0.000	0.000	0.000
8	B	153	LYS	1	0.882	0.931	6.657	67.983	67.983	0.000	0.000	0.000	0.000
9	B	154	GLY	0	0.060	0.028	9.745	3.139	3.139	0.000	0.000	0.000	0.000
10	B	155	GLY	0	-0.044	-0.026	11.723	-2.204	-2.204	0.000	0.000	0.000	0.000
11	B	156	ILE	0	-0.009	0.000	12.741	0.264	0.264	0.000	0.000	0.000	0.000
12	B	157	PHE	0	0.020	0.002	16.510	-0.140	-0.140	0.000	0.000	0.000	0.000
13	B	158	SER	0	0.005	-0.015	19.016	0.755	0.755	0.000	0.000	0.000	0.000
14	B	159	ALA	0	-0.002	-0.004	17.812	-0.299	-0.299	0.000	0.000	0.000	0.000
15	B	160	GLU	-1	-0.805	-0.883	19.529	-25.508	-25.508	0.000	0.000	0.000	0.000
16	B	161	PHE	0	0.079	0.043	23.166	0.557	0.557	0.000	0.000	0.000	0.000
17	B	162	LEU	0	-0.015	-0.017	20.992	0.555	0.555	0.000	0.000	0.000	0.000
18	B	163	LYS	1	0.850	0.929	18.445	27.623	27.623	0.000	0.000	0.000	0.000
19	B	164	VAL	0	0.005	-0.009	24.070	0.584	0.584	0.000	0.000	0.000	0.000
20	B	165	PHE	0	0.026	0.017	27.238	0.795	0.795	0.000	0.000	0.000	0.000
21	B	166	LEU	0	0.014	0.027	23.313	0.345	0.345	0.000	0.000	0.000	0.000
22	B	167	PRO	0	0.032	0.008	27.207	0.232	0.232	0.000	0.000	0.000	0.000
23	B	168	SER	0	0.038	0.007	30.186	0.472	0.472	0.000	0.000	0.000	0.000
24	B	169	LEU	0	0.020	0.024	27.502	0.461	0.461	0.000	0.000	0.000	0.000
25	B	170	LEU	0	0.007	0.029	27.899	0.383	0.383	0.000	0.000	0.000	0.000
26	B	171	LEU	0	0.018	0.005	31.790	0.473	0.473	0.000	0.000	0.000	0.000
27	B	172	SER	0	-0.042	-0.033	33.634	0.462	0.462	0.000	0.000	0.000	0.000
28	B	173	HIS	0	-0.005	-0.021	31.121	0.185	0.185	0.000	0.000	0.000	0.000
29	B	174	LEU	0	-0.008	0.000	35.480	0.368	0.368	0.000	0.000	0.000	0.000
30	B	175	LEU	0	-0.005	0.004	38.050	0.441	0.441	0.000	0.000	0.000	0.000
31	B	176	ALA	0	0.006	0.000	37.769	0.404	0.404	0.000	0.000	0.000	0.000
32	B	177	ILE	0	0.009	0.008	37.089	0.297	0.297	0.000	0.000	0.000	0.000
33	B	178	GLY	0	0.007	0.008	40.923	0.360	0.360	0.000	0.000	0.000	0.000
34	B	179	LEU	0	-0.016	-0.017	41.984	0.384	0.384	0.000	0.000	0.000	0.000
35	B	180	GLY	0	0.017	0.011	43.215	0.270	0.270	0.000	0.000	0.000	0.000
36	B	181	ILE	0	-0.009	-0.003	44.308	0.280	0.280	0.000	0.000	0.000	0.000
37	B	182	TYR	0	0.017	0.012	47.004	0.329	0.329	0.000	0.000	0.000	0.000
38	B	183	ILE	0	0.003	-0.012	45.999	0.307	0.307	0.000	0.000	0.000	0.000
39	B	184	GLY	0	0.037	0.017	48.224	0.186	0.186	0.000	0.000	0.000	0.000
40	B	185	ARG	1	0.844	0.900	49.611	11.692	11.692	0.000	0.000	0.000	0.000
41	B	186	ARG	1	0.847	0.922	51.942	11.758	11.758	0.000	0.000	0.000	0.000
42	B	187	LEU	0	-0.027	-0.003	49.485	0.172	0.172	0.000	0.000	0.000	0.000
43	B	188	THR	0	-0.059	-0.023	53.845	0.132	0.132	0.000	0.000	0.000	0.000
44	B	189	THR	0	-0.018	-0.012	56.313	0.269	0.269	0.000	0.000	0.000	0.000
45	B	190	SER	-1	-0.846	-0.884	54.040	-11.170	-11.170	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:146:ARG)