FMO DATABASE

FMODB ID: LQ599

Calculation Name: 2JRB-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2JRB

Chain ID: A

ChEMBL ID:

UniProt ID: P11260

Base Structure: SolutionNMR

Registration Date: 2025-10-04

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	65
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-395464.760393
FMO2-HF: Nuclear repulsion	368905.494663
FMO2-HF: Total energy	-26559.265729
FMO2-MP2: Total energy	-26637.25487

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:289:PHE)

Summations of interaction energy for fragment #1(A:289:PHE)

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.
66.07	71.704	18.274	-11.409	-12.498	-0.086

Interaction energy analysis for fragmet #1(A:289:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.885 / q_NPA : 0.914

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	291	PRO	0	0.059	0.032	2.658	4.000	5.977	0.173	-0.729	-1.421	-0.001
4	A	292	GLU	-1	-0.762	-0.888	1.819	-106.451	-104.826	8.767	-5.842	-4.550	-0.083
5	A	293	THR	0	0.007	0.011	2.004	-1.645	-0.435	9.316	-4.698	-5.828	-0.002
6	A	294	MET	0	0.003	-0.005	3.487	9.966	10.465	0.005	-0.088	-0.416	0.000
31	A	319	PRO	0	0.022	0.009	3.309	-0.657	-0.334	0.013	-0.052	-0.283	0.000
7	A	295	LYS	1	0.915	0.940	5.551	43.604	43.604	0.000	0.000	0.000	0.000
8	A	296	ALA	0	-0.028	0.007	6.984	3.543	3.543	0.000	0.000	0.000	0.000
9	A	297	ARG	1	0.980	0.988	5.690	32.551	32.551	0.000	0.000	0.000	0.000
10	A	298	ARG	1	0.908	0.980	9.125	22.578	22.578	0.000	0.000	0.000	0.000
11	A	299	ALA	0	0.050	0.030	11.333	1.782	1.782	0.000	0.000	0.000	0.000
12	A	300	TRP	0	-0.050	-0.055	10.185	1.876	1.876	0.000	0.000	0.000	0.000
13	A	301	THR	0	-0.021	-0.017	12.516	0.897	0.897	0.000	0.000	0.000	0.000
14	A	302	ASP	-1	-0.845	-0.925	14.874	-17.950	-17.950	0.000	0.000	0.000	0.000
15	A	303	VAL	0	-0.008	-0.003	16.398	0.999	0.999	0.000	0.000	0.000	0.000
16	A	304	ILE	0	-0.028	-0.007	14.775	0.789	0.789	0.000	0.000	0.000	0.000
17	A	305	GLN	0	-0.013	-0.019	18.556	0.302	0.302	0.000	0.000	0.000	0.000
18	A	306	THR	0	0.021	0.020	21.118	0.712	0.712	0.000	0.000	0.000	0.000
19	A	307	LEU	0	-0.020	-0.036	20.551	0.520	0.520	0.000	0.000	0.000	0.000
20	A	308	ARG	1	0.852	0.936	22.610	11.980	11.980	0.000	0.000	0.000	0.000
21	A	309	GLU	-1	-0.841	-0.917	24.775	-10.080	-10.080	0.000	0.000	0.000	0.000
22	A	310	HIS	1	0.917	0.981	26.042	11.082	11.082	0.000	0.000	0.000	0.000
23	A	311	LYS	1	0.909	0.945	27.926	9.207	9.207	0.000	0.000	0.000	0.000
24	A	312	CYS	0	-0.044	-0.017	24.183	0.163	0.163	0.000	0.000	0.000	0.000
25	A	313	GLN	0	0.025	0.005	22.943	-0.535	-0.535	0.000	0.000	0.000	0.000
26	A	314	PRO	0	0.004	0.032	18.472	-0.237	-0.237	0.000	0.000	0.000	0.000
27	A	315	ARG	1	0.874	0.931	16.620	13.374	13.374	0.000	0.000	0.000	0.000
28	A	316	LEU	0	0.012	0.002	9.083	-0.449	-0.449	0.000	0.000	0.000	0.000
29	A	317	LEU	0	-0.021	-0.003	11.508	0.570	0.570	0.000	0.000	0.000	0.000
30	A	318	TYR	0	0.037	-0.005	5.142	-0.146	-0.146	0.000	0.000	0.000	0.000
32	A	320	ALA	0	0.005	0.002	5.438	-2.109	-2.109	0.000	0.000	0.000	0.000
33	A	321	LYS	1	0.942	0.996	6.773	21.849	21.849	0.000	0.000	0.000	0.000
34	A	322	LEU	0	0.007	0.028	10.069	0.306	0.306	0.000	0.000	0.000	0.000
35	A	323	SER	0	-0.023	-0.013	13.522	0.572	0.572	0.000	0.000	0.000	0.000
36	A	324	ILE	0	0.043	0.011	16.768	0.048	0.048	0.000	0.000	0.000	0.000
37	A	325	THR	0	0.006	-0.010	20.419	0.097	0.097	0.000	0.000	0.000	0.000
38	A	326	ILE	0	0.035	0.004	23.908	0.117	0.117	0.000	0.000	0.000	0.000
39	A	327	ASP	-1	-0.883	-0.938	26.739	-9.434	-9.434	0.000	0.000	0.000	0.000
40	A	328	GLY	0	0.000	0.023	27.949	0.188	0.188	0.000	0.000	0.000	0.000
41	A	329	GLU	-1	-0.918	-0.959	25.826	-10.802	-10.802	0.000	0.000	0.000	0.000
42	A	330	THR	0	-0.050	-0.015	20.087	-0.420	-0.420	0.000	0.000	0.000	0.000
43	A	331	LYS	1	0.947	0.975	19.980	12.813	12.813	0.000	0.000	0.000	0.000
44	A	332	VAL	0	-0.014	-0.024	13.775	-0.401	-0.401	0.000	0.000	0.000	0.000
45	A	333	PHE	0	-0.034	-0.007	14.459	0.139	0.139	0.000	0.000	0.000	0.000
46	A	334	HIS	0	-0.013	-0.010	6.942	-1.963	-1.963	0.000	0.000	0.000	0.000
47	A	335	ASP	-1	-0.864	-0.932	10.128	-28.010	-28.010	0.000	0.000	0.000	0.000
48	A	336	LYS	1	1.003	0.988	9.785	29.047	29.047	0.000	0.000	0.000	0.000
49	A	337	THR	0	0.045	0.029	14.001	1.047	1.047	0.000	0.000	0.000	0.000
50	A	338	LYS	1	0.986	0.995	15.605	17.640	17.640	0.000	0.000	0.000	0.000
51	A	339	PHE	0	0.030	0.016	16.660	0.751	0.751	0.000	0.000	0.000	0.000
52	A	340	THR	0	0.025	-0.007	17.760	0.893	0.893	0.000	0.000	0.000	0.000
53	A	341	GLN	0	0.001	-0.008	19.924	1.156	1.156	0.000	0.000	0.000	0.000
54	A	342	TYR	0	-0.024	-0.013	21.248	0.648	0.648	0.000	0.000	0.000	0.000
55	A	343	LEU	0	0.017	-0.001	22.048	0.546	0.546	0.000	0.000	0.000	0.000
56	A	344	SER	0	-0.025	0.002	24.021	0.613	0.613	0.000	0.000	0.000	0.000
57	A	345	THR	0	-0.026	-0.010	25.725	0.476	0.476	0.000	0.000	0.000	0.000
58	A	346	ASN	0	-0.033	-0.021	27.055	0.380	0.380	0.000	0.000	0.000	0.000
59	A	347	PRO	0	0.115	0.041	28.499	-0.121	-0.121	0.000	0.000	0.000	0.000
60	A	348	ALA	0	-0.074	-0.029	30.367	0.127	0.127	0.000	0.000	0.000	0.000
61	A	349	LEU	0	0.031	0.003	24.913	0.072	0.072	0.000	0.000	0.000	0.000
62	A	350	GLN	0	0.001	-0.002	25.423	0.274	0.274	0.000	0.000	0.000	0.000
63	A	351	ARG	1	0.887	0.958	27.696	9.204	9.204	0.000	0.000	0.000	0.000
64	A	352	ILE	0	-0.090	-0.029	29.534	0.241	0.241	0.000	0.000	0.000	0.000
65	A	353	ILE	-1	-0.910	-0.943	23.122	-12.259	-12.259	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:289:PHE)