FMO DATABASE

FMODB ID: 1VNGZ

Calculation Name: 4BTS-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4BTS

Chain ID: A

ChEMBL ID:

UniProt ID: P06147

Base Structure: X-ray

Registration Date: 2025-10-06

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	99
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-782958.848727
FMO2-HF: Nuclear repulsion	741325.381468
FMO2-HF: Total energy	-41633.467259
FMO2-MP2: Total energy	-41752.112772

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:18:GLU)

Summations of interaction energy for fragment #1(A:18:GLU)

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.
1.962	4.003	-0.032	-0.708	-1.301	-0.002

Interaction energy analysis for fragmet #1(A:18:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.099 / q_NPA : -0.060

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	20	GLU	-1	-0.794	-0.865	3.283	1.951	3.992	-0.032	-0.708	-1.301	-0.002
4	A	21	THR	0	-0.073	-0.050	5.632	-1.567	-1.567	0.000	0.000	0.000	0.000
5	A	22	LYS	1	0.965	0.976	9.051	4.191	4.191	0.000	0.000	0.000	0.000
6	A	23	ARG	1	0.919	0.951	11.006	-0.067	-0.067	0.000	0.000	0.000	0.000
7	A	24	GLU	-1	-0.911	-0.948	14.038	-0.519	-0.519	0.000	0.000	0.000	0.000
8	A	25	LEU	0	0.011	0.008	14.338	0.134	0.134	0.000	0.000	0.000	0.000
9	A	26	VAL	0	-0.015	0.002	17.156	0.004	0.004	0.000	0.000	0.000	0.000
10	A	27	PHE	0	0.040	0.035	19.294	0.083	0.083	0.000	0.000	0.000	0.000
11	A	28	LYS	1	0.812	0.900	22.284	-0.178	-0.178	0.000	0.000	0.000	0.000
12	A	29	GLU	-1	-0.912	-0.957	24.529	0.168	0.168	0.000	0.000	0.000	0.000
13	A	30	GLU	-1	-0.931	-0.976	27.188	0.213	0.213	0.000	0.000	0.000	0.000
14	A	31	GLY	0	0.003	0.007	29.949	0.018	0.018	0.000	0.000	0.000	0.000
15	A	32	MET	0	-0.089	-0.042	24.514	0.084	0.084	0.000	0.000	0.000	0.000
16	A	33	GLU	-1	-0.802	-0.889	25.069	0.278	0.278	0.000	0.000	0.000	0.000
17	A	34	TYR	0	-0.015	-0.045	20.872	0.120	0.120	0.000	0.000	0.000	0.000
18	A	35	ALA	0	-0.013	-0.023	20.825	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	36	GLN	0	0.026	0.028	18.502	0.028	0.028	0.000	0.000	0.000	0.000
20	A	37	VAL	0	-0.052	-0.022	16.932	-0.116	-0.116	0.000	0.000	0.000	0.000
21	A	38	ILE	0	-0.032	-0.006	19.591	0.003	0.003	0.000	0.000	0.000	0.000
22	A	39	LYS	1	0.894	0.932	21.519	-0.808	-0.808	0.000	0.000	0.000	0.000
23	A	40	MET	0	0.006	0.015	17.951	0.052	0.052	0.000	0.000	0.000	0.000
24	A	41	LEU	0	-0.028	-0.012	21.469	-0.123	-0.123	0.000	0.000	0.000	0.000
25	A	42	GLY	0	0.061	0.046	22.637	-0.045	-0.045	0.000	0.000	0.000	0.000
26	A	43	ASN	0	-0.051	-0.049	23.580	-0.113	-0.113	0.000	0.000	0.000	0.000
27	A	44	GLY	0	0.036	0.017	20.395	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	45	ARG	1	0.899	0.951	21.365	-0.994	-0.994	0.000	0.000	0.000	0.000
29	A	46	LEU	0	0.031	0.017	18.836	0.093	0.093	0.000	0.000	0.000	0.000
30	A	47	GLU	-1	-0.807	-0.884	22.764	0.651	0.651	0.000	0.000	0.000	0.000
31	A	48	VAL	0	0.030	0.004	20.971	0.107	0.107	0.000	0.000	0.000	0.000
32	A	49	PHE	0	0.019	0.008	23.419	-0.085	-0.085	0.000	0.000	0.000	0.000
33	A	50	CYS	0	-0.021	0.005	23.893	0.056	0.056	0.000	0.000	0.000	0.000
34	A	51	PHE	0	0.017	-0.009	21.914	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	52	ASP	-1	-0.834	-0.911	26.812	0.313	0.313	0.000	0.000	0.000	0.000
36	A	53	GLY	0	-0.012	0.006	29.260	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	54	LYS	1	0.799	0.906	29.871	-0.353	-0.353	0.000	0.000	0.000	0.000
38	A	55	ARG	1	0.874	0.928	28.198	-0.558	-0.558	0.000	0.000	0.000	0.000
39	A	56	ARG	1	0.840	0.893	26.947	-0.545	-0.545	0.000	0.000	0.000	0.000
40	A	57	ILE	0	-0.062	-0.031	26.676	0.066	0.066	0.000	0.000	0.000	0.000
41	A	58	GLY	0	0.051	0.023	23.794	-0.048	-0.048	0.000	0.000	0.000	0.000
42	A	59	HIS	0	-0.071	-0.051	23.590	0.083	0.083	0.000	0.000	0.000	0.000
43	A	60	ILE	0	0.014	0.015	17.294	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	61	CYS	-1	-0.728	-0.795	19.414	1.171	1.171	0.000	0.000	0.000	0.000
45	A	62	GLY	0	0.004	-0.010	19.461	0.164	0.164	0.000	0.000	0.000	0.000
46	A	63	ARG	1	0.872	0.882	17.467	-0.845	-0.845	0.000	0.000	0.000	0.000
47	A	64	LEU	0	-0.007	-0.008	14.269	0.233	0.233	0.000	0.000	0.000	0.000
48	A	65	LYS	1	0.872	0.937	14.798	-1.046	-1.046	0.000	0.000	0.000	0.000
49	A	66	LYS	1	0.914	0.976	15.459	-1.516	-1.516	0.000	0.000	0.000	0.000
50	A	67	LYS	1	0.813	0.897	9.152	-2.738	-2.738	0.000	0.000	0.000	0.000
51	A	68	VAL	0	-0.010	-0.007	9.502	0.752	0.752	0.000	0.000	0.000	0.000
52	A	69	TRP	0	0.005	0.016	9.854	-0.693	-0.693	0.000	0.000	0.000	0.000
53	A	70	ILE	0	0.004	0.006	10.515	0.546	0.546	0.000	0.000	0.000	0.000
54	A	71	SER	0	-0.065	-0.062	12.797	0.013	0.013	0.000	0.000	0.000	0.000
55	A	72	MET	0	-0.034	-0.033	14.618	-0.184	-0.184	0.000	0.000	0.000	0.000
56	A	73	ASP	-1	-0.891	-0.937	15.211	1.534	1.534	0.000	0.000	0.000	0.000
57	A	74	ASP	-1	-0.764	-0.852	12.261	3.570	3.570	0.000	0.000	0.000	0.000
58	A	75	ILE	0	0.019	-0.002	14.519	-0.245	-0.245	0.000	0.000	0.000	0.000
59	A	76	VAL	0	-0.047	-0.039	14.959	0.250	0.250	0.000	0.000	0.000	0.000
60	A	77	LEU	0	0.036	0.035	17.254	-0.171	-0.171	0.000	0.000	0.000	0.000
61	A	78	VAL	0	-0.048	-0.038	19.698	0.159	0.159	0.000	0.000	0.000	0.000
62	A	79	GLY	0	0.057	0.039	22.537	-0.094	-0.094	0.000	0.000	0.000	0.000
63	A	80	LEU	0	0.005	-0.012	25.397	0.058	0.058	0.000	0.000	0.000	0.000
64	A	81	ARG	1	0.787	0.859	27.736	-0.679	-0.679	0.000	0.000	0.000	0.000
65	A	82	ASP	-1	-0.881	-0.935	31.868	0.345	0.345	0.000	0.000	0.000	0.000
66	A	83	PHE	0	-0.027	-0.019	33.637	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	84	GLN	0	-0.061	-0.040	33.214	0.029	0.029	0.000	0.000	0.000	0.000
68	A	85	ASP	-1	-0.689	-0.822	32.457	0.439	0.439	0.000	0.000	0.000	0.000
69	A	86	ASP	-1	-0.888	-0.934	31.459	0.483	0.483	0.000	0.000	0.000	0.000
70	A	87	LYS	1	0.828	0.910	29.224	-0.572	-0.572	0.000	0.000	0.000	0.000
71	A	88	CYS	0	-0.008	0.020	25.031	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	89	ASP	-1	-0.815	-0.873	24.081	0.859	0.859	0.000	0.000	0.000	0.000
73	A	90	ILE	0	-0.013	-0.017	17.620	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	91	LEU	0	0.031	0.007	19.835	0.095	0.095	0.000	0.000	0.000	0.000
75	A	92	LEU	0	-0.039	-0.030	13.681	0.111	0.111	0.000	0.000	0.000	0.000
76	A	93	LYS	1	0.829	0.914	9.224	-5.049	-5.049	0.000	0.000	0.000	0.000
77	A	94	TYR	0	-0.037	-0.021	12.318	0.188	0.188	0.000	0.000	0.000	0.000
78	A	95	LEU	0	-0.020	-0.015	6.820	0.702	0.702	0.000	0.000	0.000	0.000
79	A	96	PRO	0	0.088	0.037	7.985	-0.560	-0.560	0.000	0.000	0.000	0.000
80	A	97	ASP	-1	-0.910	-0.969	7.150	-4.704	-4.704	0.000	0.000	0.000	0.000
81	A	98	GLU	-1	-0.812	-0.921	10.333	0.535	0.535	0.000	0.000	0.000	0.000
82	A	99	VAL	0	0.016	0.019	13.185	0.006	0.006	0.000	0.000	0.000	0.000
83	A	100	ARG	1	0.875	0.937	8.787	3.080	3.080	0.000	0.000	0.000	0.000
84	A	101	ASN	0	-0.070	-0.040	13.825	-0.167	-0.167	0.000	0.000	0.000	0.000
85	A	102	LEU	0	0.055	0.020	16.483	0.031	0.031	0.000	0.000	0.000	0.000
86	A	103	LYS	1	0.776	0.896	17.669	0.031	0.031	0.000	0.000	0.000	0.000
87	A	104	GLN	0	-0.035	-0.013	16.431	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	105	TYR	0	-0.039	-0.027	19.186	0.009	0.009	0.000	0.000	0.000	0.000
89	A	106	GLY	0	-0.011	0.013	22.598	0.033	0.033	0.000	0.000	0.000	0.000
90	A	107	GLU	-1	-0.874	-0.897	22.417	0.087	0.087	0.000	0.000	0.000	0.000
91	A	108	ILE	0	-0.060	-0.032	18.765	0.090	0.090	0.000	0.000	0.000	0.000
92	A	109	ASP	-1	-0.870	-0.930	22.827	0.009	0.009	0.000	0.000	0.000	0.000
93	A	110	GLU	-1	-0.910	-0.954	22.191	-0.257	-0.257	0.000	0.000	0.000	0.000
94	A	111	ASN	0	-0.050	-0.023	21.995	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	112	ILE	0	0.020	0.004	19.269	0.065	0.065	0.000	0.000	0.000	0.000
96	A	113	LYS	1	0.900	0.944	19.044	-0.530	-0.530	0.000	0.000	0.000	0.000
97	A	114	ILE	0	0.031	0.016	12.717	0.095	0.095	0.000	0.000	0.000	0.000
98	A	115	ASN	0	-0.068	-0.036	13.001	-0.420	-0.420	0.000	0.000	0.000	0.000
99	A	116	ASP	-2	-1.867	-1.920	8.491	4.337	4.337	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:GLU)