FMO DATABASE

FMODB ID: 873LY

Calculation Name: 7BXT-E-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7BXT

Chain ID: E

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

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	103
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-697278.117589
FMO2-HF: Nuclear repulsion	655317.137067
FMO2-HF: Total energy	-41960.980522
FMO2-MP2: Total energy	-42084.306996

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:38:LYS)

Summations of interaction energy for fragment #1(A:38:LYS)

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.
193.251	194.477	-0.011	-0.533	-0.682	0

Interaction energy analysis for fragmet #1(A:38:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.847 / q_NPA : 1.913

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].
3	A	40	HIS	0	0.072	0.035	3.863	-5.582	-4.356	-0.011	-0.533	-0.682
4	A	41	ARG	1	0.931	0.960	6.726	52.403	52.403	0.000	0.000	0.000
5	A	42	TYR	0	0.026	0.019	8.759	0.351	0.351	0.000	0.000	0.000
6	A	43	ARG	1	1.007	0.998	12.312	35.090	35.090	0.000	0.000	0.000
7	A	44	PRO	0	0.050	0.017	14.334	0.683	0.683	0.000	0.000	0.000
8	A	45	GLY	0	0.072	0.036	16.733	0.676	0.676	0.000	0.000	0.000
9	A	46	THR	0	-0.025	-0.019	16.253	0.776	0.776	0.000	0.000	0.000
10	A	47	VAL	0	-0.031	-0.017	16.741	-0.287	-0.287	0.000	0.000	0.000
11	A	48	ALA	0	0.089	0.053	19.339	0.713	0.713	0.000	0.000	0.000
12	A	49	LEU	0	0.049	0.021	22.529	0.763	0.763	0.000	0.000	0.000
13	A	50	ARG	1	0.874	0.938	16.592	32.974	32.974	0.000	0.000	0.000
14	A	51	GLU	-1	-0.904	-0.955	22.325	-25.002	-25.002	0.000	0.000	0.000
15	A	52	ILE	0	0.048	0.035	24.963	0.703	0.703	0.000	0.000	0.000
16	A	53	ARG	1	0.958	0.980	24.017	24.203	24.203	0.000	0.000	0.000
17	A	54	ARG	1	0.840	0.926	25.146	23.409	23.409	0.000	0.000	0.000
18	A	55	TYR	0	0.075	0.008	26.435	0.277	0.277	0.000	0.000	0.000
19	A	56	GLN	0	0.005	0.015	30.697	0.218	0.218	0.000	0.000	0.000
20	A	57	LYS	1	0.866	0.947	28.308	21.741	21.741	0.000	0.000	0.000
21	A	58	SER	0	-0.067	-0.048	32.024	0.354	0.354	0.000	0.000	0.000
22	A	59	THR	0	0.040	0.014	34.011	0.191	0.191	0.000	0.000	0.000
23	A	60	GLU	-1	-0.944	-0.945	31.769	-19.468	-19.468	0.000	0.000	0.000
24	A	61	LEU	0	0.011	0.017	36.150	-0.061	-0.061	0.000	0.000	0.000
25	A	62	LEU	0	0.023	0.011	32.041	-0.504	-0.504	0.000	0.000	0.000
26	A	63	ILE	0	0.013	0.025	33.627	-0.574	-0.574	0.000	0.000	0.000
27	A	64	ARG	1	0.868	0.931	32.072	19.089	19.089	0.000	0.000	0.000
28	A	65	ARG	1	1.047	0.998	36.388	16.303	16.303	0.000	0.000	0.000
29	A	66	GLN	0	0.024	0.011	38.352	0.356	0.356	0.000	0.000	0.000
30	A	67	PRO	0	-0.003	-0.008	36.142	0.297	0.297	0.000	0.000	0.000
31	A	68	PHE	0	0.056	0.046	39.447	0.262	0.262	0.000	0.000	0.000
32	A	69	ALA	0	0.027	0.002	41.620	0.358	0.358	0.000	0.000	0.000
33	A	70	ARG	1	0.916	0.963	38.697	15.414	15.414	0.000	0.000	0.000
34	A	71	VAL	0	0.038	0.020	42.006	0.270	0.270	0.000	0.000	0.000
35	A	72	VAL	0	0.035	0.018	44.493	0.220	0.220	0.000	0.000	0.000
36	A	73	ARG	1	0.909	0.942	47.127	13.127	13.127	0.000	0.000	0.000
37	A	74	GLU	-1	-0.903	-0.937	47.194	-12.349	-12.349	0.000	0.000	0.000
38	A	75	ILE	0	0.007	-0.003	47.821	0.249	0.249	0.000	0.000	0.000
39	A	76	CYS	0	-0.025	0.018	50.861	0.265	0.265	0.000	0.000	0.000
40	A	77	LEU	0	0.006	0.028	51.572	0.277	0.277	0.000	0.000	0.000
41	A	78	LEU	0	-0.005	0.005	50.951	0.200	0.200	0.000	0.000	0.000
42	A	79	PHE	0	-0.001	-0.004	53.116	0.142	0.142	0.000	0.000	0.000
43	A	80	THR	0	-0.087	-0.066	56.929	0.257	0.257	0.000	0.000	0.000
44	A	81	ARG	1	0.924	0.956	58.843	10.134	10.134	0.000	0.000	0.000
45	A	82	GLY	0	0.030	0.023	57.155	0.132	0.132	0.000	0.000	0.000
46	A	83	VAL	0	-0.005	0.016	58.061	-0.031	-0.031	0.000	0.000	0.000
47	A	84	ASP	-1	-0.918	-0.964	55.134	-11.144	-11.144	0.000	0.000	0.000
48	A	85	TYR	0	0.007	0.008	56.082	0.145	0.145	0.000	0.000	0.000
49	A	86	ARG	1	0.921	0.951	54.641	10.704	10.704	0.000	0.000	0.000
50	A	87	TRP	0	0.009	-0.020	51.177	0.010	0.010	0.000	0.000	0.000
51	A	88	GLN	0	0.025	0.012	52.572	-0.019	-0.019	0.000	0.000	0.000
52	A	89	ALA	0	0.001	-0.020	48.780	-0.138	-0.138	0.000	0.000	0.000
53	A	90	MET	0	0.035	0.018	48.527	-0.296	-0.296	0.000	0.000	0.000
54	A	91	ALA	0	0.029	0.016	49.730	-0.133	-0.133	0.000	0.000	0.000
55	A	92	LEU	0	-0.016	-0.007	45.198	-0.128	-0.128	0.000	0.000	0.000
56	A	93	LEU	0	-0.004	-0.010	43.028	-0.304	-0.304	0.000	0.000	0.000
57	A	94	ALA	0	0.036	0.029	45.658	-0.199	-0.199	0.000	0.000	0.000
58	A	95	LEU	0	0.028	0.010	46.901	-0.074	-0.074	0.000	0.000	0.000
59	A	96	GLN	0	-0.054	-0.030	39.427	-0.525	-0.525	0.000	0.000	0.000
60	A	97	GLU	-1	-0.882	-0.956	42.181	-15.133	-15.133	0.000	0.000	0.000
61	A	98	ALA	0	-0.003	-0.005	43.440	-0.147	-0.147	0.000	0.000	0.000
62	A	99	ALA	0	-0.025	-0.001	42.352	-0.006	-0.006	0.000	0.000	0.000
63	A	100	GLU	-1	-0.884	-0.959	37.671	-16.276	-16.276	0.000	0.000	0.000
64	A	101	ALA	0	-0.003	0.002	40.019	-0.211	-0.211	0.000	0.000	0.000
65	A	102	PHE	0	-0.019	-0.003	42.378	0.088	0.088	0.000	0.000	0.000
66	A	103	LEU	0	-0.004	-0.012	37.657	-0.053	-0.053	0.000	0.000	0.000
67	A	104	VAL	0	-0.016	-0.013	35.884	-0.327	-0.327	0.000	0.000	0.000
68	A	105	HIS	0	0.062	0.032	38.056	-0.379	-0.379	0.000	0.000	0.000
69	A	106	LEU	0	-0.016	0.006	40.413	-0.040	-0.040	0.000	0.000	0.000
70	A	107	LEU	0	-0.033	-0.032	34.034	-0.161	-0.161	0.000	0.000	0.000
71	A	108	GLU	-1	-0.961	-0.968	36.055	-16.430	-16.430	0.000	0.000	0.000
72	A	109	ASP	-1	-0.768	-0.875	37.093	-14.706	-14.706	0.000	0.000	0.000
73	A	110	ALA	0	-0.023	-0.015	37.299	0.078	0.078	0.000	0.000	0.000
74	A	111	TYR	0	-0.103	-0.056	29.141	-0.286	-0.286	0.000	0.000	0.000
75	A	112	LEU	0	0.021	0.016	35.163	-0.239	-0.239	0.000	0.000	0.000
76	A	113	CYS	0	-0.016	-0.003	37.624	0.241	0.241	0.000	0.000	0.000
77	A	114	SER	0	-0.053	-0.058	33.550	0.221	0.221	0.000	0.000	0.000
78	A	115	LEU	0	-0.013	-0.005	32.532	-0.188	-0.188	0.000	0.000	0.000
79	A	116	HIS	0	0.014	0.016	35.198	-0.110	-0.110	0.000	0.000	0.000
80	A	117	ALA	0	-0.073	-0.031	37.109	0.181	0.181	0.000	0.000	0.000
81	A	118	ARG	1	0.912	0.952	35.330	16.345	16.345	0.000	0.000	0.000
82	A	119	ARG	1	0.754	0.874	31.710	16.608	16.608	0.000	0.000	0.000
83	A	120	VAL	0	0.054	0.029	26.575	0.114	0.114	0.000	0.000	0.000
84	A	121	THR	0	-0.001	0.012	27.791	-0.435	-0.435	0.000	0.000	0.000
85	A	122	LEU	0	0.048	0.045	29.575	0.568	0.568	0.000	0.000	0.000
86	A	123	TYR	0	-0.006	-0.010	30.634	-0.371	-0.371	0.000	0.000	0.000
87	A	124	PRO	0	0.046	0.008	34.566	0.275	0.275	0.000	0.000	0.000
88	A	125	LYS	1	0.982	0.996	37.588	15.779	15.779	0.000	0.000	0.000
89	A	126	ASP	-1	-0.735	-0.865	36.734	-16.012	-16.012	0.000	0.000	0.000
90	A	127	LEU	0	0.038	0.022	37.342	0.193	0.193	0.000	0.000	0.000
91	A	128	GLN	0	-0.017	-0.014	39.666	0.183	0.183	0.000	0.000	0.000
92	A	129	LEU	0	-0.021	-0.012	42.294	0.379	0.379	0.000	0.000	0.000
93	A	130	ALA	0	0.037	0.019	41.231	0.311	0.311	0.000	0.000	0.000
94	A	131	ARG	1	0.787	0.893	43.192	13.175	13.175	0.000	0.000	0.000
95	A	132	ARG	1	0.975	0.978	45.276	12.536	12.536	0.000	0.000	0.000
96	A	133	LEU	0	-0.063	-0.038	45.608	0.307	0.307	0.000	0.000	0.000
97	A	134	ARG	1	0.860	0.921	44.215	13.720	13.720	0.000	0.000	0.000
98	A	135	GLY	0	-0.030	0.002	49.480	0.159	0.159	0.000	0.000	0.000
99	A	136	LEU	0	0.068	0.029	52.140	-0.134	-0.134	0.000	0.000	0.000
100	A	137	GLN	0	0.048	0.030	52.303	0.015	0.015	0.000	0.000	0.000
101	A	138	GLY	0	-0.056	-0.023	49.609	-0.171	-0.171	0.000	0.000	0.000
102	A	139	GLU	-1	-0.956	-0.980	50.095	-12.434	-12.434	0.000	0.000	0.000
103	A	140	GLY	-1	-0.923	-0.946	52.849	-10.894	-10.894	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:LYS)