FMO DATABASE

FMODB ID: LVM69

Calculation Name: 1HKX-A-Xray547

Preferred Name:

Target Type:

Ligand Name: hexatantalum dodecabromide | 2,3-dihydroxy-1,4-dithiobutane | chloride ion

Ligand 3-letter code: TBR | DTT | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1HKX

Chain ID: A

ChEMBL ID:

UniProt ID: P11798

Base Structure: X-ray

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	140
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1293763.054936
FMO2-HF: Nuclear repulsion	1236678.830083
FMO2-HF: Total energy	-57084.224854
FMO2-MP2: Total energy	-57249.182487

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:335:MET)

Summations of interaction energy for fragment #1(A:335:MET)

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.
-87.745	-84.698	-0.011	-1.287	-1.748	-0.006

Interaction energy analysis for fragmet #1(A:335:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.829 / q_NPA : 0.899

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	A	337	THR	0	-0.008	0.018	3.418	4.368	7.199	-0.010	-1.268	-1.553	-0.006
4	A	338	ILE	0	0.067	0.012	4.922	6.438	6.654	-0.001	-0.019	-0.195	0.000
5	A	339	GLU	-1	-0.970	-0.984	6.796	-38.167	-38.167	0.000	0.000	0.000	0.000
6	A	340	ASP	-1	-0.924	-0.961	7.553	-36.303	-36.303	0.000	0.000	0.000	0.000
7	A	341	GLU	-1	-0.929	-0.952	9.317	-19.605	-19.605	0.000	0.000	0.000	0.000
8	A	342	ASP	-1	-0.769	-0.900	11.287	-21.793	-21.793	0.000	0.000	0.000	0.000
9	A	343	THR	0	-0.040	-0.019	11.808	2.570	2.570	0.000	0.000	0.000	0.000
10	A	344	LYS	1	0.963	0.981	13.230	20.609	20.609	0.000	0.000	0.000	0.000
11	A	345	VAL	0	-0.017	-0.004	15.003	1.672	1.672	0.000	0.000	0.000	0.000
12	A	346	ARG	1	0.821	0.891	16.083	20.313	20.313	0.000	0.000	0.000	0.000
13	A	347	LYS	1	0.896	0.938	15.948	19.294	19.294	0.000	0.000	0.000	0.000
14	A	348	GLN	0	-0.021	-0.001	19.749	0.371	0.371	0.000	0.000	0.000	0.000
15	A	349	GLU	-1	-0.861	-0.920	21.574	-12.550	-12.550	0.000	0.000	0.000	0.000
16	A	350	ILE	0	0.005	0.000	22.748	0.673	0.673	0.000	0.000	0.000	0.000
17	A	351	ILE	0	-0.021	0.007	22.415	0.583	0.583	0.000	0.000	0.000	0.000
18	A	352	LYS	1	0.987	1.010	25.643	12.429	12.429	0.000	0.000	0.000	0.000
19	A	353	VAL	0	-0.018	-0.012	27.345	0.528	0.528	0.000	0.000	0.000	0.000
20	A	354	THR	0	-0.022	-0.026	28.159	0.508	0.508	0.000	0.000	0.000	0.000
21	A	355	GLU	-1	-0.921	-0.967	28.490	-11.049	-11.049	0.000	0.000	0.000	0.000
22	A	356	GLN	0	0.029	0.006	31.003	0.163	0.163	0.000	0.000	0.000	0.000
23	A	357	LEU	0	-0.007	0.001	33.295	0.365	0.365	0.000	0.000	0.000	0.000
24	A	358	ILE	0	-0.008	-0.007	32.885	0.349	0.349	0.000	0.000	0.000	0.000
25	A	359	GLU	-1	-0.935	-0.967	34.691	-8.896	-8.896	0.000	0.000	0.000	0.000
26	A	360	ALA	0	-0.024	-0.009	37.678	0.287	0.287	0.000	0.000	0.000	0.000
27	A	361	ILE	0	-0.018	-0.015	37.599	0.262	0.262	0.000	0.000	0.000	0.000
28	A	362	SER	0	-0.051	-0.024	40.156	0.269	0.269	0.000	0.000	0.000	0.000
29	A	363	ASN	0	-0.052	-0.033	40.609	0.284	0.284	0.000	0.000	0.000	0.000
30	A	364	GLY	0	-0.009	0.000	43.667	0.182	0.182	0.000	0.000	0.000	0.000
31	A	365	ASP	-1	-0.816	-0.874	42.012	-7.583	-7.583	0.000	0.000	0.000	0.000
32	A	366	PHE	0	0.051	0.000	42.498	-0.198	-0.198	0.000	0.000	0.000	0.000
33	A	367	GLU	-1	-0.894	-0.940	43.429	-7.090	-7.090	0.000	0.000	0.000	0.000
34	A	368	SER	0	-0.041	-0.055	39.164	-0.206	-0.206	0.000	0.000	0.000	0.000
35	A	369	TYR	0	0.003	-0.003	38.318	-0.317	-0.317	0.000	0.000	0.000	0.000
36	A	370	THR	0	-0.039	-0.032	38.901	-0.169	-0.169	0.000	0.000	0.000	0.000
37	A	371	LYS	1	0.928	0.967	36.887	8.653	8.653	0.000	0.000	0.000	0.000
38	A	372	MET	0	-0.044	-0.009	34.520	-0.358	-0.358	0.000	0.000	0.000	0.000
39	A	373	CYS	0	-0.028	-0.005	34.920	-0.254	-0.254	0.000	0.000	0.000	0.000
40	A	374	ASP	-1	-0.795	-0.883	35.238	-8.744	-8.744	0.000	0.000	0.000	0.000
41	A	375	PRO	0	-0.011	-0.028	37.140	0.141	0.141	0.000	0.000	0.000	0.000
42	A	376	GLY	0	0.005	0.006	39.418	0.223	0.223	0.000	0.000	0.000	0.000
43	A	377	MET	0	-0.074	-0.014	36.703	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	378	THR	0	0.018	0.006	36.759	0.290	0.290	0.000	0.000	0.000	0.000
45	A	379	ALA	0	-0.009	-0.008	37.630	-0.239	-0.239	0.000	0.000	0.000	0.000
46	A	380	PHE	0	-0.003	0.002	37.863	0.168	0.168	0.000	0.000	0.000	0.000
47	A	381	GLU	-1	-0.786	-0.898	39.292	-7.853	-7.853	0.000	0.000	0.000	0.000
48	A	382	PRO	0	-0.009	0.003	41.592	0.167	0.167	0.000	0.000	0.000	0.000
49	A	383	GLU	-1	-0.747	-0.861	44.272	-7.179	-7.179	0.000	0.000	0.000	0.000
50	A	384	ALA	0	-0.008	0.007	44.672	0.159	0.159	0.000	0.000	0.000	0.000
51	A	385	LEU	0	-0.055	-0.027	46.652	0.105	0.105	0.000	0.000	0.000	0.000
52	A	386	GLY	0	-0.012	-0.003	44.908	0.085	0.085	0.000	0.000	0.000	0.000
53	A	387	ASN	0	-0.078	-0.041	45.214	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	388	LEU	0	-0.030	-0.011	39.771	-0.119	-0.119	0.000	0.000	0.000	0.000
55	A	389	VAL	0	-0.028	-0.016	42.728	0.170	0.170	0.000	0.000	0.000	0.000
56	A	390	GLU	-1	-0.935	-0.968	42.126	-7.599	-7.599	0.000	0.000	0.000	0.000
57	A	391	GLY	0	0.006	0.012	42.205	0.187	0.187	0.000	0.000	0.000	0.000
58	A	392	LEU	0	-0.033	-0.034	41.151	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	393	ASP	-1	-0.949	-0.970	43.931	-6.463	-6.463	0.000	0.000	0.000	0.000
60	A	394	PHE	0	0.039	0.018	45.710	0.070	0.070	0.000	0.000	0.000	0.000
61	A	395	HIS	1	0.859	0.925	42.363	7.615	7.615	0.000	0.000	0.000	0.000
62	A	396	ARG	1	0.922	0.969	45.795	6.513	6.513	0.000	0.000	0.000	0.000
63	A	397	PHE	0	-0.004	0.010	48.172	0.067	0.067	0.000	0.000	0.000	0.000
64	A	398	TYR	0	0.060	0.016	46.612	0.121	0.121	0.000	0.000	0.000	0.000
65	A	399	PHE	0	-0.065	-0.023	41.611	-0.053	-0.053	0.000	0.000	0.000	0.000
66	A	400	GLU	-1	-0.872	-0.934	47.769	-6.119	-6.119	0.000	0.000	0.000	0.000
67	A	401	ASN	0	-0.086	-0.040	51.381	0.237	0.237	0.000	0.000	0.000	0.000
68	A	402	LEU	0	-0.039	-0.017	47.874	0.046	0.046	0.000	0.000	0.000	0.000
69	A	403	TRP	0	0.090	0.059	48.117	-0.136	-0.136	0.000	0.000	0.000	0.000
70	A	404	SER	0	-0.012	-0.012	51.769	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	405	ARG	1	0.852	0.918	44.675	7.094	7.094	0.000	0.000	0.000	0.000
72	A	406	ASN	0	0.029	0.025	48.326	-0.088	-0.088	0.000	0.000	0.000	0.000
73	A	407	SER	0	-0.065	-0.027	49.179	0.001	0.001	0.000	0.000	0.000	0.000
74	A	408	LYS	1	0.926	0.975	47.784	6.659	6.659	0.000	0.000	0.000	0.000
75	A	409	PRO	0	0.023	0.007	46.327	-0.126	-0.126	0.000	0.000	0.000	0.000
76	A	410	VAL	0	0.003	-0.004	41.534	0.061	0.061	0.000	0.000	0.000	0.000
77	A	411	HIS	0	-0.020	-0.004	36.115	-0.219	-0.219	0.000	0.000	0.000	0.000
78	A	412	THR	0	-0.024	-0.029	35.417	0.130	0.130	0.000	0.000	0.000	0.000
79	A	413	THR	0	-0.020	0.005	32.270	-0.201	-0.201	0.000	0.000	0.000	0.000
80	A	414	ILE	0	0.029	0.023	28.792	0.142	0.142	0.000	0.000	0.000	0.000
81	A	415	LEU	0	-0.004	-0.015	29.409	-0.361	-0.361	0.000	0.000	0.000	0.000
82	A	416	ASN	0	0.000	-0.009	26.159	-0.312	-0.312	0.000	0.000	0.000	0.000
83	A	417	PRO	0	0.034	0.034	24.572	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	418	HIS	0	-0.058	-0.034	22.161	-0.986	-0.986	0.000	0.000	0.000	0.000
85	A	419	ILE	0	-0.009	0.002	20.593	0.365	0.365	0.000	0.000	0.000	0.000
86	A	420	HIS	0	-0.011	-0.005	19.693	-1.507	-1.507	0.000	0.000	0.000	0.000
87	A	421	LEU	0	0.018	0.000	16.276	0.516	0.516	0.000	0.000	0.000	0.000
88	A	422	MET	0	-0.058	-0.017	18.693	-0.417	-0.417	0.000	0.000	0.000	0.000
89	A	423	GLY	0	0.055	0.035	18.506	0.717	0.717	0.000	0.000	0.000	0.000
90	A	424	ASP	-1	-0.862	-0.922	17.949	-17.631	-17.631	0.000	0.000	0.000	0.000
91	A	425	GLU	-1	-0.863	-0.943	20.153	-13.069	-13.069	0.000	0.000	0.000	0.000
92	A	426	SER	0	-0.038	-0.019	22.834	0.779	0.779	0.000	0.000	0.000	0.000
93	A	427	ALA	0	0.019	0.003	22.560	-0.790	-0.790	0.000	0.000	0.000	0.000
94	A	428	CYS	0	-0.038	-0.013	23.635	0.815	0.815	0.000	0.000	0.000	0.000
95	A	429	ILE	0	0.005	0.013	24.095	-0.662	-0.662	0.000	0.000	0.000	0.000
96	A	430	ALA	0	0.022	0.019	26.139	0.538	0.538	0.000	0.000	0.000	0.000
97	A	431	TYR	0	-0.022	-0.038	27.219	-0.518	-0.518	0.000	0.000	0.000	0.000
98	A	432	ILE	0	0.003	0.011	29.780	0.339	0.339	0.000	0.000	0.000	0.000
99	A	433	ARG	1	0.820	0.912	32.861	8.222	8.222	0.000	0.000	0.000	0.000
100	A	434	ILE	0	0.017	0.000	35.073	0.291	0.291	0.000	0.000	0.000	0.000
101	A	435	THR	0	0.040	0.020	37.282	-0.180	-0.180	0.000	0.000	0.000	0.000
102	A	436	GLN	0	-0.005	-0.003	39.457	0.033	0.033	0.000	0.000	0.000	0.000
103	A	437	TYR	0	-0.001	-0.001	42.329	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	438	LEU	0	0.015	0.019	45.800	0.057	0.057	0.000	0.000	0.000	0.000
105	A	439	ASP	-1	-0.874	-0.944	49.468	-6.197	-6.197	0.000	0.000	0.000	0.000
106	A	440	ALA	0	0.006	-0.002	52.517	0.075	0.075	0.000	0.000	0.000	0.000
107	A	441	GLY	0	-0.032	-0.025	55.933	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	442	GLY	0	0.002	0.007	53.559	0.008	0.008	0.000	0.000	0.000	0.000
109	A	443	ILE	0	-0.041	-0.023	51.730	-0.091	-0.091	0.000	0.000	0.000	0.000
110	A	444	PRO	0	0.001	-0.006	47.388	-0.063	-0.063	0.000	0.000	0.000	0.000
111	A	445	ARG	1	0.917	0.967	47.188	6.318	6.318	0.000	0.000	0.000	0.000
112	A	446	THR	0	-0.004	-0.008	40.814	-0.161	-0.161	0.000	0.000	0.000	0.000
113	A	447	ALA	0	-0.010	0.001	42.331	0.131	0.131	0.000	0.000	0.000	0.000
114	A	448	GLN	0	-0.055	-0.033	36.911	-0.138	-0.138	0.000	0.000	0.000	0.000
115	A	449	SER	0	0.005	0.007	37.984	0.187	0.187	0.000	0.000	0.000	0.000
116	A	450	GLU	-1	-0.864	-0.932	34.079	-8.891	-8.891	0.000	0.000	0.000	0.000
117	A	451	GLU	-1	-0.732	-0.833	33.300	-8.766	-8.766	0.000	0.000	0.000	0.000
118	A	452	THR	0	-0.046	-0.030	29.297	-0.474	-0.474	0.000	0.000	0.000	0.000
119	A	453	ARG	1	0.855	0.924	29.946	9.576	9.576	0.000	0.000	0.000	0.000
120	A	454	VAL	0	0.009	-0.005	28.126	-0.503	-0.503	0.000	0.000	0.000	0.000
121	A	455	TRP	0	0.009	-0.004	26.895	0.448	0.448	0.000	0.000	0.000	0.000
122	A	456	HIS	0	0.034	0.006	27.281	-0.533	-0.533	0.000	0.000	0.000	0.000
123	A	457	ARG	1	0.872	0.949	23.076	13.545	13.545	0.000	0.000	0.000	0.000
124	A	458	ARG	1	0.793	0.882	28.316	9.249	9.249	0.000	0.000	0.000	0.000
125	A	459	ASP	-1	-0.910	-0.967	31.467	-9.405	-9.405	0.000	0.000	0.000	0.000
126	A	460	GLY	0	-0.012	0.003	28.532	0.164	0.164	0.000	0.000	0.000	0.000
127	A	461	LYS	1	0.850	0.930	28.640	8.956	8.956	0.000	0.000	0.000	0.000
128	A	462	TRP	0	-0.030	-0.027	23.284	0.178	0.178	0.000	0.000	0.000	0.000
129	A	463	GLN	0	-0.034	-0.021	29.904	0.366	0.366	0.000	0.000	0.000	0.000
130	A	464	ILE	0	0.004	0.006	31.481	-0.287	-0.287	0.000	0.000	0.000	0.000
131	A	465	VAL	0	0.010	0.005	31.259	0.313	0.313	0.000	0.000	0.000	0.000
132	A	466	HIS	0	0.012	0.001	32.735	0.328	0.328	0.000	0.000	0.000	0.000
133	A	467	PHE	0	-0.026	-0.016	33.073	-0.363	-0.363	0.000	0.000	0.000	0.000
134	A	468	HIS	0	0.005	0.003	34.466	0.214	0.214	0.000	0.000	0.000	0.000
135	A	469	ARG	1	0.803	0.900	35.299	7.712	7.712	0.000	0.000	0.000	0.000
136	A	470	SER	0	-0.007	-0.009	37.071	0.253	0.253	0.000	0.000	0.000	0.000
137	A	471	GLY	0	0.068	0.033	38.827	-0.104	-0.104	0.000	0.000	0.000	0.000
138	A	472	ALA	0	-0.028	-0.038	41.067	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	473	PRO	0	-0.059	-0.021	42.108	0.126	0.126	0.000	0.000	0.000	0.000
140	A	474	SER	-1	-0.860	-0.920	41.967	-7.914	-7.914	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:335:MET)