FMO DATABASE

FMODB ID: 4G2VN

Calculation Name: 1TBG-E-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1TBG

Chain ID: E

ChEMBL ID:

UniProt ID: P62871

Base Structure: X-ray

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	68
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-302119.188953
FMO2-HF: Nuclear repulsion	273621.971286
FMO2-HF: Total energy	-28497.217666
FMO2-MP2: Total energy	-28578.013406

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(E:501:ALA)

Summations of interaction energy for fragment #1(E:501:ALA)

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.
-192.704	-188.899	17.971	-11.294	-10.479	-0.125

Interaction energy analysis for fragmet #1(E:501:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.800 / q_NPA : 0.897

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	E	503	VAL	0	0.033	0.015	3.818	-7.494	-6.563	0.000	-0.530	-0.400	0.000
5	E	505	ASN	0	-0.020	-0.017	2.337	-7.315	-5.335	0.937	-1.176	-1.741	-0.006
6	E	506	ILE	0	0.053	0.036	1.842	-42.102	-42.246	9.843	-5.514	-4.185	-0.078
7	E	507	GLU	-1	-0.971	-1.011	2.223	-80.160	-79.389	5.643	-3.495	-2.919	-0.037
8	E	508	ASP	-1	-0.933	-0.941	4.098	-23.374	-23.262	0.001	-0.051	-0.062	0.000
9	E	509	LEU	0	-0.011	-0.009	2.288	-1.769	-1.676	1.548	-0.520	-1.120	-0.004
17	E	517	MET	0	0.043	0.013	4.510	0.697	0.759	-0.001	-0.008	-0.052	0.000
4	E	504	ILE	0	-0.020	-0.003	5.616	1.554	1.554	0.000	0.000	0.000	0.000
10	E	510	THR	0	0.007	-0.023	6.290	2.100	2.100	0.000	0.000	0.000	0.000
11	E	511	GLU	-1	-0.844	-0.924	9.174	-26.620	-26.620	0.000	0.000	0.000	0.000
12	E	512	LYS	1	0.947	0.974	11.702	17.730	17.730	0.000	0.000	0.000	0.000
13	E	513	ASP	-1	-0.810	-0.882	7.895	-25.149	-25.149	0.000	0.000	0.000	0.000
14	E	514	LYS	1	0.884	0.930	7.199	28.847	28.847	0.000	0.000	0.000	0.000
15	E	515	LEU	0	0.055	0.029	8.083	0.335	0.335	0.000	0.000	0.000	0.000
16	E	516	LYS	1	0.821	0.918	10.062	24.108	24.108	0.000	0.000	0.000	0.000
18	E	518	GLU	-1	-0.932	-0.946	7.979	-21.180	-21.180	0.000	0.000	0.000	0.000
19	E	519	VAL	0	-0.003	-0.013	10.488	1.303	1.303	0.000	0.000	0.000	0.000
20	E	520	ASP	-1	-0.943	-0.980	10.197	-20.117	-20.117	0.000	0.000	0.000	0.000
21	E	521	GLN	0	-0.015	0.003	9.653	1.918	1.918	0.000	0.000	0.000	0.000
22	E	522	LEU	0	0.034	0.017	11.611	1.417	1.417	0.000	0.000	0.000	0.000
23	E	523	LYS	1	0.911	0.955	14.793	16.985	16.985	0.000	0.000	0.000	0.000
24	E	524	LYS	1	0.930	0.972	14.062	19.197	19.197	0.000	0.000	0.000	0.000
25	E	525	GLU	-1	-0.883	-0.954	13.494	-19.284	-19.284	0.000	0.000	0.000	0.000
26	E	526	VAL	0	-0.033	-0.007	17.069	0.930	0.930	0.000	0.000	0.000	0.000
27	E	527	THR	0	-0.042	-0.021	19.570	0.865	0.865	0.000	0.000	0.000	0.000
28	E	528	LEU	0	-0.017	0.011	17.960	0.120	0.120	0.000	0.000	0.000	0.000
29	E	529	GLU	-1	-0.902	-0.951	21.599	-11.527	-11.527	0.000	0.000	0.000	0.000
30	E	530	ARG	1	0.746	0.856	20.786	13.060	13.060	0.000	0.000	0.000	0.000
31	E	531	MET	0	0.013	0.027	26.486	0.313	0.313	0.000	0.000	0.000	0.000
32	E	532	LEU	0	0.001	-0.012	29.138	-0.141	-0.141	0.000	0.000	0.000	0.000
33	E	533	VAL	0	0.043	0.001	29.426	0.012	0.012	0.000	0.000	0.000	0.000
34	E	534	SER	0	-0.020	0.007	31.668	-0.030	-0.030	0.000	0.000	0.000	0.000
35	E	535	LYS	0	0.107	0.063	32.141	-0.021	-0.021	0.000	0.000	0.000	0.000
36	E	536	CYS	0	0.013	-0.004	29.243	-0.085	-0.085	0.000	0.000	0.000	0.000
37	E	537	CYS	0	-0.072	-0.038	31.470	-0.064	-0.064	0.000	0.000	0.000	0.000
38	E	538	GLU	-1	-0.956	-0.975	34.010	-8.006	-8.006	0.000	0.000	0.000	0.000
39	E	539	GLU	-1	-0.870	-0.944	31.851	-9.574	-9.574	0.000	0.000	0.000	0.000
40	E	540	PHE	0	-0.056	-0.026	30.211	-0.014	-0.014	0.000	0.000	0.000	0.000
41	E	541	ARG	1	0.843	0.893	33.444	7.964	7.964	0.000	0.000	0.000	0.000
42	E	542	ASP	-1	-0.795	-0.873	37.125	-7.808	-7.808	0.000	0.000	0.000	0.000
43	E	543	TYR	0	-0.019	-0.003	32.867	0.045	0.045	0.000	0.000	0.000	0.000
44	E	544	VAL	0	0.026	0.007	34.751	0.007	0.007	0.000	0.000	0.000	0.000
45	E	545	GLU	-1	-0.894	-0.926	37.263	-7.349	-7.349	0.000	0.000	0.000	0.000
46	E	546	GLU	-1	-0.997	-0.994	39.284	-7.703	-7.703	0.000	0.000	0.000	0.000
47	E	547	ARG	1	0.781	0.868	36.089	8.379	8.379	0.000	0.000	0.000	0.000
48	E	548	SER	0	-0.007	-0.021	39.518	0.048	0.048	0.000	0.000	0.000	0.000
49	E	549	GLY	0	-0.051	-0.008	41.225	0.124	0.124	0.000	0.000	0.000	0.000
50	E	550	GLU	-1	-0.987	-1.008	42.285	-7.122	-7.122	0.000	0.000	0.000	0.000
51	E	551	ASP	-1	-0.814	-0.889	38.213	-8.393	-8.393	0.000	0.000	0.000	0.000
52	E	552	PRO	0	-0.022	-0.032	40.007	0.167	0.167	0.000	0.000	0.000	0.000
53	E	553	LEU	0	-0.067	-0.031	37.305	0.143	0.143	0.000	0.000	0.000	0.000
54	E	554	VAL	0	-0.025	0.003	40.097	0.116	0.116	0.000	0.000	0.000	0.000
55	E	555	LYS	1	0.860	0.929	42.791	6.916	6.916	0.000	0.000	0.000	0.000
56	E	556	GLY	0	0.014	0.028	45.175	0.216	0.216	0.000	0.000	0.000	0.000
57	E	557	ILE	0	-0.018	-0.024	45.298	0.013	0.013	0.000	0.000	0.000	0.000
58	E	558	PRO	0	-0.027	-0.002	48.023	0.017	0.017	0.000	0.000	0.000	0.000
59	E	559	GLU	-1	-0.898	-0.965	50.329	-6.002	-6.002	0.000	0.000	0.000	0.000
60	E	560	ASP	-1	-0.855	-0.936	50.963	-6.108	-6.108	0.000	0.000	0.000	0.000
61	E	561	LYS	1	0.927	0.955	49.088	6.325	6.325	0.000	0.000	0.000	0.000
62	E	562	ASN	0	0.013	0.025	45.552	-0.296	-0.296	0.000	0.000	0.000	0.000
63	E	563	PRO	0	0.009	-0.001	42.795	0.100	0.100	0.000	0.000	0.000	0.000
64	E	564	PHE	0	-0.052	-0.021	39.466	-0.007	-0.007	0.000	0.000	0.000	0.000
65	E	565	LYS	1	0.824	0.920	45.397	6.556	6.556	0.000	0.000	0.000	0.000
66	E	566	GLU	-1	-0.902	-0.941	49.225	-5.852	-5.852	0.000	0.000	0.000	0.000
67	E	567	LEU	0	-0.080	-0.054	50.916	-0.108	-0.108	0.000	0.000	0.000	0.000
68	E	568	LYS	0	0.035	0.025	53.252	-0.557	-0.557	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:501:ALA)