FMO DATABASE

FMODB ID: MZ1NZ

Calculation Name: 1F32-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1F32

Chain ID: A

ChEMBL ID:

UniProt ID: P19400

Base Structure: X-ray

Registration Date: 2025-10-11

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	124
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1020488.368439
FMO2-HF: Nuclear repulsion	968626.264273
FMO2-HF: Total energy	-51862.104166
FMO2-MP2: Total energy	-52006.372329

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:PHE)

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

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.
-127.712	-113.27	5.89	-8.761	-11.568	-0.078

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.816 / q_NPA : 0.896

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	PHE	0	0.050	0.025	2.301	3.904	9.277	1.394	-2.785	-3.982	0.007
4	A	5	SER	0	-0.010	-0.002	2.366	-10.530	-8.433	1.985	-1.731	-2.350	-0.028
5	A	6	MET	0	0.024	0.023	4.981	3.989	4.045	-0.001	-0.008	-0.046	0.000
108	A	111	ILE	0	-0.036	-0.008	2.953	-1.706	-0.897	0.105	-0.202	-0.712	0.000
111	A	114	PHE	0	-0.043	-0.017	3.351	0.394	0.916	0.017	-0.091	-0.448	0.000
112	A	115	GLU	-1	-0.888	-0.976	2.414	-64.295	-58.710	2.390	-3.944	-4.030	-0.057
6	A	7	SER	0	-0.003	0.009	8.353	0.151	0.151	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.059	-0.052	11.595	0.787	0.787	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.008	0.052	15.390	-0.299	-0.299	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.019	-0.012	18.485	0.153	0.153	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.014	-0.006	14.457	-0.544	-0.544	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.013	0.007	17.840	0.744	0.744	0.000	0.000	0.000	0.000
12	A	13	CYS	0	-0.079	-0.025	20.470	-0.556	-0.556	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.021	0.003	23.269	0.502	0.502	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.001	0.006	25.569	-0.117	-0.117	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.936	0.972	26.265	11.510	11.510	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.898	-0.957	28.540	-10.324	-10.324	0.000	0.000	0.000	0.000
17	A	18	ASN	0	0.000	-0.006	31.173	0.024	0.024	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.026	0.024	25.352	-0.144	-0.144	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.018	0.004	25.221	-0.086	-0.086	0.000	0.000	0.000	0.000
20	A	21	PHE	0	-0.024	-0.016	20.951	-0.297	-0.297	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.020	-0.008	19.592	0.234	0.234	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.008	0.003	15.235	-0.557	-0.557	0.000	0.000	0.000	0.000
23	A	24	ASN	0	-0.056	-0.033	15.043	-0.186	-0.186	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.013	0.021	15.105	0.039	0.039	0.000	0.000	0.000	0.000
25	A	26	PRO	0	-0.052	-0.011	18.762	0.567	0.567	0.000	0.000	0.000	0.000
26	A	27	TRP	0	0.030	0.007	20.479	-0.078	-0.078	0.000	0.000	0.000	0.000
27	A	28	THR	0	0.015	-0.008	23.603	0.247	0.247	0.000	0.000	0.000	0.000
28	A	29	MET	0	-0.024	0.005	27.389	-0.155	-0.155	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.027	-0.003	30.105	0.117	0.117	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.917	-0.974	33.171	-8.673	-8.673	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.015	0.002	36.776	0.046	0.046	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.893	-0.956	39.531	-7.489	-7.489	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.909	-0.949	35.084	-8.785	-8.785	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.078	-0.033	35.559	-0.245	-0.245	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.019	-0.010	36.039	-0.178	-0.178	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.060	0.029	34.501	-0.136	-0.136	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.026	-0.002	32.269	-0.251	-0.251	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.885	0.953	32.136	8.525	8.525	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.905	-0.960	34.077	-8.213	-8.213	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.038	-0.028	26.719	-0.069	-0.069	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.016	0.016	29.372	-0.220	-0.220	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.017	0.002	30.207	-0.188	-0.188	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.841	0.923	32.031	9.497	9.497	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.009	-0.003	25.662	-0.110	-0.110	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.878	-0.905	28.064	-10.473	-10.473	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.789	-0.906	29.514	-9.157	-9.157	0.000	0.000	0.000	0.000
47	A	48	CYS	0	-0.114	-0.033	29.449	0.545	0.545	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.017	-0.002	23.977	-0.238	-0.238	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.070	-0.062	26.384	-0.555	-0.555	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.046	-0.008	28.661	0.129	0.129	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.799	0.891	31.535	9.101	9.101	0.000	0.000	0.000	0.000
52	A	53	HIS	1	0.797	0.906	27.185	10.934	10.934	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.836	-0.913	27.584	-10.873	-10.873	0.000	0.000	0.000	0.000
54	A	55	MET	0	0.005	-0.013	20.693	-0.142	-0.142	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.012	0.019	25.321	-0.300	-0.300	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.008	0.001	25.887	0.303	0.303	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.007	-0.009	28.463	0.226	0.226	0.000	0.000	0.000	0.000
58	A	60	THR	0	0.061	0.009	26.553	0.314	0.314	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.909	0.977	29.705	8.996	8.996	0.000	0.000	0.000	0.000
60	A	62	PRO	0	0.039	0.028	26.487	0.236	0.236	0.000	0.000	0.000	0.000
61	A	63	PRO	0	0.024	0.018	28.855	0.145	0.145	0.000	0.000	0.000	0.000
62	A	64	PRO	0	0.038	0.014	29.105	-0.375	-0.375	0.000	0.000	0.000	0.000
63	A	65	PHE	0	0.066	0.024	28.675	-0.289	-0.289	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.008	0.023	23.853	-0.584	-0.584	0.000	0.000	0.000	0.000
65	A	68	PRO	0	0.004	-0.011	23.044	0.152	0.152	0.000	0.000	0.000	0.000
66	A	69	GLN	0	-0.011	-0.022	22.267	-0.635	-0.635	0.000	0.000	0.000	0.000
67	A	70	ASP	-1	-0.881	-0.935	20.693	-13.048	-13.048	0.000	0.000	0.000	0.000
68	A	71	MET	0	-0.053	-0.008	18.596	-0.459	-0.459	0.000	0.000	0.000	0.000
69	A	72	LYS	1	0.963	0.972	14.268	15.151	15.151	0.000	0.000	0.000	0.000
70	A	73	MET	0	-0.009	0.007	12.083	0.520	0.520	0.000	0.000	0.000	0.000
71	A	74	PHE	0	-0.040	-0.023	9.499	-0.875	-0.875	0.000	0.000	0.000	0.000
72	A	75	ASN	0	0.004	0.018	7.436	3.645	3.645	0.000	0.000	0.000	0.000
73	A	76	PHE	0	0.059	0.011	6.690	-3.535	-3.535	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.006	-0.016	6.444	-0.758	-0.758	0.000	0.000	0.000	0.000
75	A	78	GLY	0	0.040	0.023	8.874	2.493	2.493	0.000	0.000	0.000	0.000
76	A	79	CYS	0	-0.126	-0.049	11.389	1.580	1.580	0.000	0.000	0.000	0.000
77	A	80	SER	0	0.007	-0.011	11.326	-2.619	-2.619	0.000	0.000	0.000	0.000
78	A	81	VAL	0	-0.012	-0.004	12.754	1.586	1.586	0.000	0.000	0.000	0.000
79	A	82	LEU	0	0.011	0.009	13.910	-1.017	-1.017	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.028	0.004	16.612	1.032	1.032	0.000	0.000	0.000	0.000
81	A	84	ASN	0	-0.048	-0.016	17.961	-0.844	-0.844	0.000	0.000	0.000	0.000
82	A	85	LYS	1	0.899	0.968	19.366	13.028	13.028	0.000	0.000	0.000	0.000
83	A	86	LEU	0	0.023	0.013	16.435	-0.964	-0.964	0.000	0.000	0.000	0.000
84	A	87	PHE	0	-0.024	-0.020	16.369	0.922	0.922	0.000	0.000	0.000	0.000
85	A	88	ILE	0	0.086	0.042	15.856	-1.502	-1.502	0.000	0.000	0.000	0.000
86	A	89	ASP	-1	-0.920	-0.952	15.753	-17.079	-17.079	0.000	0.000	0.000	0.000
87	A	90	GLN	0	-0.044	-0.039	13.875	0.434	0.434	0.000	0.000	0.000	0.000
88	A	91	LYS	1	0.924	0.969	17.539	15.355	15.355	0.000	0.000	0.000	0.000
89	A	92	TYR	0	-0.034	-0.048	20.018	-0.497	-0.497	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.021	-0.003	20.160	0.488	0.488	0.000	0.000	0.000	0.000
91	A	94	ARG	1	0.862	0.893	20.881	14.684	14.684	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.822	-0.882	22.043	-12.759	-12.759	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.074	-0.035	16.828	-0.059	-0.059	0.000	0.000	0.000	0.000
94	A	97	THR	0	-0.028	-0.043	21.510	0.648	0.648	0.000	0.000	0.000	0.000
95	A	98	ALA	0	0.057	0.010	21.387	-0.501	-0.501	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.951	0.974	21.033	11.192	11.192	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.704	-0.788	18.269	-14.671	-14.671	0.000	0.000	0.000	0.000
98	A	101	HIS	0	-0.008	-0.019	16.654	-0.770	-0.770	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.008	0.008	16.341	-0.607	-0.607	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.786	-0.847	15.067	-17.580	-17.580	0.000	0.000	0.000	0.000
101	A	104	VAL	0	-0.027	-0.009	11.913	-1.316	-1.316	0.000	0.000	0.000	0.000
102	A	105	GLN	0	-0.031	-0.002	11.321	-1.776	-1.776	0.000	0.000	0.000	0.000
103	A	106	THR	0	0.028	-0.003	12.110	-0.440	-0.440	0.000	0.000	0.000	0.000
104	A	107	PHE	0	-0.027	-0.014	5.834	-0.821	-0.821	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.870	0.912	7.461	19.378	19.378	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.894	-0.945	8.074	-17.940	-17.940	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.947	0.964	9.570	18.872	18.872	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.015	-0.003	5.448	-1.418	-1.418	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.007	-0.004	7.686	0.340	0.340	0.000	0.000	0.000	0.000
113	A	116	GLU	-1	-1.050	-1.008	5.563	-16.451	-16.451	0.000	0.000	0.000	0.000
114	A	117	GLN	-1	-0.972	-0.971	8.334	-20.964	-20.964	0.000	0.000	0.000	0.000
115	A	138	SER	0	-0.039	-0.036	10.188	0.291	0.291	0.000	0.000	0.000	0.000
116	A	139	PRO	0	0.013	0.028	6.399	0.248	0.248	0.000	0.000	0.000	0.000
117	A	140	PRO	0	-0.038	-0.012	6.326	2.109	2.109	0.000	0.000	0.000	0.000
118	A	141	PRO	0	-0.010	-0.001	9.202	-2.028	-2.028	0.000	0.000	0.000	0.000
119	A	142	PRO	0	-0.018	-0.020	10.544	-0.393	-0.393	0.000	0.000	0.000	0.000
120	A	143	PRO	0	0.000	-0.002	10.733	1.290	1.290	0.000	0.000	0.000	0.000
121	A	144	SER	0	-0.067	-0.058	13.899	0.185	0.185	0.000	0.000	0.000	0.000
122	A	145	PHE	0	-0.002	-0.018	13.763	0.171	0.171	0.000	0.000	0.000	0.000
123	A	147	THR	0	-0.073	-0.031	15.946	-0.474	-0.474	0.000	0.000	0.000	0.000
124	A	148	VAL	-1	-0.921	-0.950	18.969	-13.648	-13.648	0.000	0.000	0.000	0.000

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