FMO DATABASE

FMODB ID: 7N59K

Calculation Name: 5EUL-E-Xray547

Preferred Name:

Target Type:

Ligand Name: hexatantalum dodecabromide | adenosine-5'-diphosphate | beryllium trifluoride ion | magnesium ion

Ligand 3-letter code: TBR | ADP | BEF | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5EUL

Chain ID: E

ChEMBL ID:

UniProt ID: P28366

Base Structure: X-ray

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	56
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-225442.614445
FMO2-HF: Nuclear repulsion	203481.540941
FMO2-HF: Total energy	-21961.073504
FMO2-MP2: Total energy	-22027.550141

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:2:GLN)

Summations of interaction energy for fragment #1(A:2:GLN)

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.
58.717	61.356	0.004	-0.88	-1.763	-0.002

Interaction energy analysis for fragmet #1(A:2:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.900 / q_NPA : 0.929

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	4	VAL	0	0.063	0.034	3.501	2.169	3.823	-0.001	-0.605	-1.048	0.000
4	A	5	THR	0	0.028	0.015	3.339	0.848	1.654	0.006	-0.267	-0.545	-0.002
5	A	6	ASN	0	-0.024	-0.008	5.127	4.763	4.942	-0.001	-0.008	-0.170	0.000
6	A	7	PHE	0	0.080	0.033	7.225	2.511	2.511	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.014	0.015	8.112	3.143	3.143	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.978	0.988	9.415	27.952	27.952	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.939	-0.974	10.997	-24.664	-24.664	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.032	0.015	12.767	1.808	1.808	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.005	-0.006	13.872	1.559	1.559	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.891	0.945	15.483	18.694	18.694	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.904	-0.948	17.201	-14.272	-14.272	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.008	-0.003	17.680	1.044	1.044	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.920	0.977	20.498	13.286	13.286	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.937	0.961	22.203	13.579	13.579	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.038	0.036	23.470	0.592	0.592	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.056	-0.024	25.493	-0.090	-0.090	0.000	0.000	0.000	0.000
19	A	20	TRP	0	-0.040	-0.035	22.415	0.417	0.417	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.025	0.021	28.554	0.181	0.181	0.000	0.000	0.000	0.000
21	A	22	ASN	0	0.011	0.013	32.080	-0.235	-0.235	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.953	0.953	32.272	9.381	9.381	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.990	0.985	35.403	7.240	7.240	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.834	-0.912	36.042	-8.660	-8.660	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.049	0.038	32.449	0.109	0.109	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.022	0.016	35.880	0.072	0.072	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.012	-0.001	38.888	0.262	0.262	0.000	0.000	0.000	0.000
28	A	29	TYR	0	0.008	-0.002	36.362	0.179	0.179	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.042	-0.036	36.097	0.105	0.105	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.027	0.013	39.007	0.105	0.105	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.020	0.012	42.029	0.159	0.159	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.001	0.008	38.110	0.120	0.120	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.008	-0.001	40.738	0.083	0.083	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.008	0.004	43.149	0.141	0.141	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.026	-0.027	43.947	0.098	0.098	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.020	0.014	42.248	0.120	0.120	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.011	0.024	44.940	0.104	0.104	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.010	-0.001	47.696	0.146	0.146	0.000	0.000	0.000	0.000
39	A	40	PHE	0	0.016	-0.008	46.752	0.113	0.113	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.040	-0.025	46.847	0.046	0.046	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.020	-0.013	49.291	0.097	0.097	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.037	-0.012	52.297	0.124	0.124	0.000	0.000	0.000	0.000
43	A	44	PHE	0	0.016	-0.006	48.686	0.086	0.086	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.054	0.035	52.502	0.090	0.090	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.021	-0.013	54.083	0.115	0.115	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.013	-0.003	55.424	0.120	0.120	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.867	-0.924	53.368	-5.921	-5.921	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.036	-0.008	57.010	0.110	0.110	0.000	0.000	0.000	0.000
49	A	50	GLY	0	-0.009	-0.010	59.736	0.109	0.109	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.008	-0.014	58.232	0.107	0.107	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.042	-0.035	59.653	0.061	0.061	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.029	-0.013	62.258	0.157	0.157	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.021	0.005	64.993	0.089	0.089	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.041	-0.024	62.753	0.067	0.067	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.839	0.909	66.056	4.687	4.687	0.000	0.000	0.000	0.000
56	A	57	LEU	-1	-0.942	-0.946	67.886	-4.589	-4.589	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLN)