FMO DATABASE

FMODB ID: 552NZ

Calculation Name: 1TXB-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1TXB

Chain ID: A

ChEMBL ID:

UniProt ID: P01386

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

Total energy (hartree)

FMO2-HF: Electronic energy	-418722.718213
FMO2-HF: Nuclear repulsion	388142.825472
FMO2-HF: Total energy	-30579.892742
FMO2-MP2: Total energy	-30660.712689

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:THR)

Summations of interaction energy for fragment #1(A:1: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.
-143.573	-133.9	27.54	-17.48	-19.731	-0.172

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.727 / q_NPA : 0.867

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	CYS	0	0.002	-0.017	3.449	-1.340	0.821	0.093	-1.024	-1.231	0.002
12	A	12	GLN	0	0.010	0.002	2.310	-10.994	-8.988	4.152	-2.051	-4.106	-0.020
13	A	13	THR	0	-0.015	-0.005	3.193	1.358	2.533	0.236	-0.456	-0.954	0.000
14	A	14	CYS	0	-0.075	-0.044	3.307	-6.043	-5.150	0.337	-0.508	-0.722	0.001
15	A	15	PRO	0	0.038	0.014	2.224	-18.526	-17.301	6.156	-4.300	-3.080	-0.034
16	A	16	ASP	-1	-0.871	-0.956	3.142	-33.911	-34.315	-0.005	0.457	-0.048	0.000
17	A	17	GLY	0	-0.036	0.004	3.679	1.987	2.133	0.001	-0.056	-0.091	0.000
18	A	18	GLN	0	-0.044	-0.026	2.647	5.446	6.114	0.039	-0.232	-0.475	-0.001
19	A	19	ASP	-1	-0.856	-0.907	4.175	-27.612	-27.430	-0.001	-0.035	-0.145	0.000
54	A	58	CYS	0	-0.127	-0.054	4.519	5.811	5.890	-0.002	-0.011	-0.067	0.000
57	A	61	ASP	-1	-0.792	-0.866	1.798	-126.113	-125.679	13.697	-7.795	-6.335	-0.098
58	A	62	ASN	0	0.055	-0.005	2.510	-13.587	-12.479	2.837	-1.469	-2.477	-0.022
4	A	4	TYR	0	-0.021	-0.011	5.932	2.743	2.743	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.002	-0.005	7.898	0.860	0.860	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.006	-0.013	10.511	1.844	1.844	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.040	-0.009	10.713	-1.339	-1.339	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.967	-0.986	11.235	-18.027	-18.027	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.031	0.020	9.262	0.686	0.686	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.017	-0.016	5.673	1.452	1.452	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.008	0.000	7.566	0.588	0.588	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.078	-0.049	6.952	0.867	0.867	0.000	0.000	0.000	0.000
21	A	22	TYR	0	0.031	-0.006	8.559	3.635	3.635	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.055	-0.017	10.771	-1.081	-1.081	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.888	0.949	13.595	17.476	17.476	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.037	-0.069	17.436	-0.185	-0.185	0.000	0.000	0.000	0.000
25	A	26	TRP	0	0.049	0.010	20.493	0.577	0.577	0.000	0.000	0.000	0.000
26	A	27	CYS	0	-0.110	-0.001	22.930	0.700	0.700	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.834	-0.905	23.039	-12.109	-12.109	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.018	-0.008	23.565	-0.533	-0.533	0.000	0.000	0.000	0.000
29	A	30	PHE	0	-0.001	0.002	25.469	0.006	0.006	0.000	0.000	0.000	0.000
30	A	32	SER	0	0.055	-0.003	23.217	-0.051	-0.051	0.000	0.000	0.000	0.000
31	A	33	SER	0	-0.031	-0.026	22.727	-0.517	-0.517	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.959	0.993	22.720	11.467	11.467	0.000	0.000	0.000	0.000
33	A	35	GLY	0	-0.030	-0.015	20.454	0.013	0.013	0.000	0.000	0.000	0.000
34	A	36	LYS	1	1.010	0.990	15.994	15.953	15.953	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.891	0.960	18.062	13.316	13.316	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.004	0.056	14.789	0.202	0.202	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.851	-0.926	15.502	-18.858	-18.858	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.002	-0.028	10.518	-1.216	-1.216	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.038	0.027	11.140	0.564	0.564	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.078	0.052	7.915	0.739	0.739	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.025	0.014	9.569	1.557	1.557	0.000	0.000	0.000	0.000
42	A	45	THR	0	0.001	0.006	13.050	1.457	1.457	0.000	0.000	0.000	0.000
43	A	46	CYS	0	-0.031	-0.031	12.499	-0.873	-0.873	0.000	0.000	0.000	0.000
44	A	47	PRO	0	0.001	0.009	17.073	0.365	0.365	0.000	0.000	0.000	0.000
45	A	48	LYS	1	0.898	0.935	18.050	16.492	16.492	0.000	0.000	0.000	0.000
46	A	49	VAL	0	0.037	0.009	23.023	0.394	0.394	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.971	0.996	25.055	11.665	11.665	0.000	0.000	0.000	0.000
48	A	51	PRO	0	-0.016	0.004	22.100	0.377	0.377	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.051	0.020	25.295	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.037	-0.004	21.949	0.201	0.201	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.817	-0.913	20.606	-14.982	-14.982	0.000	0.000	0.000	0.000
52	A	55	ILE	0	0.035	0.001	16.812	-0.740	-0.740	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.884	0.957	11.787	22.986	22.986	0.000	0.000	0.000	0.000
55	A	59	SER	0	0.068	0.035	9.256	-3.148	-3.148	0.000	0.000	0.000	0.000
56	A	60	THR	0	0.004	-0.007	6.669	1.829	1.829	0.000	0.000	0.000	0.000
59	A	64	ASN	0	0.052	0.023	8.177	0.204	0.204	0.000	0.000	0.000	0.000
60	A	65	PRO	0	0.062	0.045	10.820	-0.498	-0.498	0.000	0.000	0.000	0.000
61	A	66	PHE	0	-0.050	-0.027	12.208	1.542	1.542	0.000	0.000	0.000	0.000
62	A	67	PRO	0	-0.028	-0.009	11.907	1.135	1.135	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.034	-0.016	13.742	-0.584	-0.584	0.000	0.000	0.000	0.000
64	A	69	TRP	0	0.078	0.029	15.726	1.049	1.049	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.915	0.965	18.364	12.909	12.909	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.924	0.943	19.055	13.262	13.262	0.000	0.000	0.000	0.000
67	A	72	LYS	1	0.952	0.971	17.371	13.295	13.295	0.000	0.000	0.000	0.000
68	A	73	HIS	-1	-0.843	-0.891	13.145	-19.676	-19.676	0.000	0.000	0.000	0.000

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