FMO DATABASE

FMODB ID: ZGY6N

Calculation Name: 3A7M-B-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3A7M

Chain ID: B

ChEMBL ID:

UniProt ID: P0A1N2

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	117
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-786828.517448
FMO2-HF: Nuclear repulsion	740479.615497
FMO2-HF: Total energy	-46348.901951
FMO2-MP2: Total energy	-46484.399139

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(B:2:THR)

Summations of interaction energy for fragment #1(B:2: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.
-8.734	-1.454	4.263	-4.642	-6.903	-0.012

Interaction energy analysis for fragmet #1(B:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.908 / q_NPA : 0.941

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	B	4	THR	0	0.016	0.017	2.612	0.280	4.114	0.792	-2.047	-2.580	-0.006
4	B	5	VAL	0	0.047	0.020	2.076	2.036	3.924	3.467	-1.979	-3.376	-0.002
5	B	6	GLU	-1	-0.890	-0.943	3.373	-52.783	-51.225	0.004	-0.616	-0.947	-0.004
6	B	7	PHE	0	-0.045	-0.018	5.757	6.409	6.409	0.000	0.000	0.000	0.000
7	B	8	ILE	0	0.037	0.010	6.809	3.365	3.365	0.000	0.000	0.000	0.000
8	B	9	ASN	0	-0.046	-0.023	7.782	3.322	3.322	0.000	0.000	0.000	0.000
9	B	10	ARG	1	0.899	0.951	7.815	34.717	34.717	0.000	0.000	0.000	0.000
10	B	11	TRP	0	0.078	0.030	11.586	2.184	2.184	0.000	0.000	0.000	0.000
11	B	12	GLN	0	-0.016	-0.003	10.688	-0.129	-0.129	0.000	0.000	0.000	0.000
12	B	13	ARG	1	0.931	0.965	13.486	19.899	19.899	0.000	0.000	0.000	0.000
13	B	14	ILE	0	0.006	0.011	15.331	1.098	1.098	0.000	0.000	0.000	0.000
14	B	15	ALA	0	0.027	0.023	17.212	0.936	0.936	0.000	0.000	0.000	0.000
15	B	16	LEU	0	-0.008	-0.001	16.162	0.917	0.917	0.000	0.000	0.000	0.000
16	B	17	LEU	0	-0.024	-0.011	18.909	0.790	0.790	0.000	0.000	0.000	0.000
17	B	18	SER	0	0.021	0.012	21.520	0.786	0.786	0.000	0.000	0.000	0.000
18	B	19	GLN	0	-0.022	-0.023	22.909	0.543	0.543	0.000	0.000	0.000	0.000
19	B	20	SER	0	-0.052	-0.022	23.760	0.526	0.526	0.000	0.000	0.000	0.000
20	B	21	LEU	0	0.024	-0.004	25.490	0.494	0.494	0.000	0.000	0.000	0.000
21	B	22	LEU	0	0.001	0.008	27.467	0.507	0.507	0.000	0.000	0.000	0.000
22	B	23	GLU	-1	-0.866	-0.931	27.323	-11.028	-11.028	0.000	0.000	0.000	0.000
23	B	24	LEU	0	-0.067	-0.021	28.480	0.366	0.366	0.000	0.000	0.000	0.000
24	B	25	ALA	0	-0.015	-0.001	31.814	0.345	0.345	0.000	0.000	0.000	0.000
25	B	26	GLN	0	-0.066	-0.040	31.842	0.176	0.176	0.000	0.000	0.000	0.000
26	B	27	ARG	1	0.780	0.892	29.858	10.291	10.291	0.000	0.000	0.000	0.000
27	B	28	GLY	0	0.029	0.024	35.689	0.282	0.282	0.000	0.000	0.000	0.000
28	B	29	GLU	-1	-0.837	-0.901	33.678	-9.061	-9.061	0.000	0.000	0.000	0.000
29	B	30	TRP	0	0.042	-0.011	34.137	-0.337	-0.337	0.000	0.000	0.000	0.000
30	B	31	ASP	-1	-0.916	-0.956	35.246	-8.376	-8.376	0.000	0.000	0.000	0.000
31	B	32	LEU	0	0.003	0.004	30.991	-0.144	-0.144	0.000	0.000	0.000	0.000
32	B	33	LEU	0	-0.014	0.000	29.984	-0.346	-0.346	0.000	0.000	0.000	0.000
33	B	34	LEU	0	-0.001	-0.004	30.683	-0.280	-0.280	0.000	0.000	0.000	0.000
34	B	35	GLN	0	-0.033	-0.009	30.428	-0.090	-0.090	0.000	0.000	0.000	0.000
35	B	36	GLN	0	-0.027	-0.025	25.574	-0.088	-0.088	0.000	0.000	0.000	0.000
36	B	37	GLU	-1	-0.903	-0.948	25.950	-11.470	-11.470	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.070	0.027	26.283	-0.476	-0.476	0.000	0.000	0.000	0.000
38	B	39	SER	0	-0.038	-0.014	23.166	-0.407	-0.407	0.000	0.000	0.000	0.000
39	B	40	TYR	0	-0.044	-0.011	21.804	-1.160	-1.160	0.000	0.000	0.000	0.000
40	B	41	LEU	0	0.041	0.025	22.001	-0.739	-0.739	0.000	0.000	0.000	0.000
41	B	42	GLN	0	0.091	0.043	22.438	-0.894	-0.894	0.000	0.000	0.000	0.000
42	B	43	SER	0	-0.119	-0.059	18.262	-1.151	-1.151	0.000	0.000	0.000	0.000
43	B	44	ILE	0	0.004	-0.005	17.873	-1.272	-1.272	0.000	0.000	0.000	0.000
44	B	45	GLU	-1	-0.911	-0.956	19.097	-13.465	-13.465	0.000	0.000	0.000	0.000
45	B	46	THR	0	-0.009	-0.015	15.513	-0.822	-0.822	0.000	0.000	0.000	0.000
46	B	47	VAL	0	-0.100	-0.065	13.709	-1.722	-1.722	0.000	0.000	0.000	0.000
47	B	48	MET	0	-0.067	-0.027	15.487	-0.868	-0.868	0.000	0.000	0.000	0.000
48	B	49	GLU	-1	-0.941	-0.947	17.922	-15.828	-15.828	0.000	0.000	0.000	0.000
49	B	50	LYS	1	0.879	0.945	11.766	21.647	21.647	0.000	0.000	0.000	0.000
50	B	51	GLN	0	0.014	0.012	11.549	0.388	0.388	0.000	0.000	0.000	0.000
51	B	52	THR	0	0.005	-0.002	10.840	-2.883	-2.883	0.000	0.000	0.000	0.000
52	B	53	PRO	0	-0.052	-0.022	6.201	-0.572	-0.572	0.000	0.000	0.000	0.000
53	B	54	PRO	0	0.055	0.020	6.702	1.379	1.379	0.000	0.000	0.000	0.000
54	B	55	GLY	0	-0.006	0.004	7.167	1.896	1.896	0.000	0.000	0.000	0.000
55	B	56	ILE	0	-0.038	-0.019	7.642	-1.637	-1.637	0.000	0.000	0.000	0.000
56	B	57	THR	0	0.053	0.024	8.487	2.705	2.705	0.000	0.000	0.000	0.000
57	B	58	ARG	1	0.955	0.964	11.097	14.942	14.942	0.000	0.000	0.000	0.000
58	B	59	SER	0	0.035	0.012	11.487	0.263	0.263	0.000	0.000	0.000	0.000
59	B	60	ILE	0	-0.007	-0.005	6.367	-0.470	-0.470	0.000	0.000	0.000	0.000
60	B	61	GLN	0	0.016	0.013	10.677	0.777	0.777	0.000	0.000	0.000	0.000
61	B	62	ASP	-1	-0.863	-0.932	13.681	-15.622	-15.622	0.000	0.000	0.000	0.000
62	B	63	MET	0	-0.037	-0.012	10.635	-0.187	-0.187	0.000	0.000	0.000	0.000
63	B	64	VAL	0	-0.019	-0.009	11.162	0.293	0.293	0.000	0.000	0.000	0.000
64	B	65	ALA	0	0.020	0.006	14.073	0.895	0.895	0.000	0.000	0.000	0.000
65	B	66	GLY	0	-0.028	-0.007	17.006	0.967	0.967	0.000	0.000	0.000	0.000
66	B	67	TYR	0	0.049	0.016	13.112	-0.095	-0.095	0.000	0.000	0.000	0.000
67	B	68	ILE	0	-0.009	0.016	16.856	0.639	0.639	0.000	0.000	0.000	0.000
68	B	69	LYS	1	0.933	0.968	19.711	14.595	14.595	0.000	0.000	0.000	0.000
69	B	70	GLN	0	0.069	0.041	20.633	-0.243	-0.243	0.000	0.000	0.000	0.000
70	B	71	THR	0	-0.025	-0.027	19.849	0.200	0.200	0.000	0.000	0.000	0.000
71	B	72	LEU	0	-0.025	-0.015	22.461	0.518	0.518	0.000	0.000	0.000	0.000
72	B	73	ASP	-1	-0.902	-0.948	25.481	-11.500	-11.500	0.000	0.000	0.000	0.000
73	B	74	ASN	0	-0.040	-0.044	23.489	0.848	0.848	0.000	0.000	0.000	0.000
74	B	75	GLU	-1	-0.879	-0.942	26.515	-10.894	-10.894	0.000	0.000	0.000	0.000
75	B	76	GLN	0	-0.028	-0.016	28.252	0.280	0.280	0.000	0.000	0.000	0.000
76	B	77	LEU	0	-0.029	-0.016	29.723	0.442	0.442	0.000	0.000	0.000	0.000
77	B	78	LEU	0	0.026	0.019	28.919	0.369	0.369	0.000	0.000	0.000	0.000
78	B	79	LYS	1	0.980	0.985	31.934	9.472	9.472	0.000	0.000	0.000	0.000
79	B	80	GLY	0	-0.027	-0.011	33.955	0.314	0.314	0.000	0.000	0.000	0.000
80	B	81	LEU	0	-0.004	-0.005	33.594	0.284	0.284	0.000	0.000	0.000	0.000
81	B	82	LEU	0	-0.003	-0.003	33.171	0.246	0.246	0.000	0.000	0.000	0.000
82	B	83	GLN	0	-0.086	-0.041	37.299	0.077	0.077	0.000	0.000	0.000	0.000
83	B	84	GLN	0	0.017	0.007	39.923	0.097	0.097	0.000	0.000	0.000	0.000
84	B	85	ARG	1	0.878	0.929	40.033	7.681	7.681	0.000	0.000	0.000	0.000
85	B	86	LEU	0	0.006	0.004	41.521	0.166	0.166	0.000	0.000	0.000	0.000
86	B	87	ASP	-1	-0.849	-0.909	43.217	-7.083	-7.083	0.000	0.000	0.000	0.000
87	B	88	GLU	-1	-0.886	-0.943	44.193	-7.002	-7.002	0.000	0.000	0.000	0.000
88	B	89	LEU	0	-0.007	-0.010	43.532	0.179	0.179	0.000	0.000	0.000	0.000
89	B	90	SER	0	-0.028	-0.020	46.687	0.158	0.158	0.000	0.000	0.000	0.000
90	B	91	SER	0	-0.063	-0.024	49.141	0.222	0.222	0.000	0.000	0.000	0.000
91	B	92	LEU	0	-0.008	-0.009	50.227	0.176	0.176	0.000	0.000	0.000	0.000
92	B	93	ILE	0	0.005	0.010	49.655	0.159	0.159	0.000	0.000	0.000	0.000
93	B	94	GLY	0	0.017	0.019	53.699	0.126	0.126	0.000	0.000	0.000	0.000
94	B	95	GLN	0	0.047	0.016	55.849	0.230	0.230	0.000	0.000	0.000	0.000
95	B	96	SER	0	0.017	0.016	57.000	0.161	0.161	0.000	0.000	0.000	0.000
96	B	97	THR	0	0.000	0.001	58.628	0.034	0.034	0.000	0.000	0.000	0.000
97	B	98	ARG	1	0.868	0.928	60.533	5.339	5.339	0.000	0.000	0.000	0.000
98	B	99	GLN	0	0.080	0.061	60.432	0.131	0.131	0.000	0.000	0.000	0.000
99	B	100	LYS	1	1.005	1.001	62.705	4.959	4.959	0.000	0.000	0.000	0.000
100	B	101	SER	0	-0.019	-0.010	65.671	0.062	0.062	0.000	0.000	0.000	0.000
101	B	102	LEU	0	0.037	0.010	63.722	0.087	0.087	0.000	0.000	0.000	0.000
102	B	103	ASN	0	-0.033	-0.030	64.902	0.116	0.116	0.000	0.000	0.000	0.000
103	B	104	ASN	0	-0.028	-0.010	68.154	0.089	0.089	0.000	0.000	0.000	0.000
104	B	105	ALA	0	-0.037	-0.019	70.335	0.076	0.076	0.000	0.000	0.000	0.000
105	B	106	TYR	0	0.048	0.025	69.776	0.052	0.052	0.000	0.000	0.000	0.000
106	B	107	GLY	0	0.018	0.015	71.785	0.054	0.054	0.000	0.000	0.000	0.000
107	B	108	ARG	1	0.897	0.938	73.607	4.433	4.433	0.000	0.000	0.000	0.000
108	B	109	LEU	0	0.015	0.013	74.537	0.053	0.053	0.000	0.000	0.000	0.000
109	B	110	SER	0	-0.006	-0.023	74.016	0.039	0.039	0.000	0.000	0.000	0.000
110	B	111	GLY	0	-0.026	0.003	76.704	0.029	0.029	0.000	0.000	0.000	0.000
111	B	112	MET	0	-0.070	-0.031	79.271	0.039	0.039	0.000	0.000	0.000	0.000
112	B	113	LEU	0	0.015	0.001	82.128	0.014	0.014	0.000	0.000	0.000	0.000
113	B	114	LEU	0	-0.040	-0.023	85.480	0.042	0.042	0.000	0.000	0.000	0.000
114	B	115	VAL	0	-0.038	-0.007	82.746	0.021	0.021	0.000	0.000	0.000	0.000
115	B	116	PRO	0	-0.008	0.005	86.134	0.013	0.013	0.000	0.000	0.000	0.000
116	B	117	ASP	-1	-0.939	-0.989	86.340	-3.717	-3.717	0.000	0.000	0.000	0.000
117	B	118	ALA	-1	-0.991	-0.972	87.471	-3.635	-3.635	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:THR)