FMO DATABASE

FMODB ID: G8ZM1

Calculation Name: 1MZG-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 1MZG

Chain ID: A

ChEMBL ID:

UniProt ID: P76194

Base Structure: X-ray

Registration Date: 2025-10-03

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	144
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1382725.415505
FMO2-HF: Nuclear repulsion	1324107.294752
FMO2-HF: Total energy	-58618.120753
FMO2-MP2: Total energy	-58788.403225

3D Structure

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-22.024	-18.37	0.225	-1.712	-2.166	-0.01

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.909 / 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	A	5	PRO	0	-0.028	-0.005	2.965	-5.581	-2.617	0.227	-1.486	-1.705	-0.010
31	A	33	ARG	1	0.779	0.879	3.809	53.253	53.825	-0.001	-0.223	-0.348	0.000
32	A	34	LEU	0	-0.038	-0.001	4.893	-8.603	-8.485	-0.001	-0.003	-0.113	0.000
4	A	6	ASP	-1	-0.689	-0.833	5.521	-26.861	-26.861	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.972	0.976	7.413	22.664	22.664	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.897	-0.930	10.572	-19.395	-19.395	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.808	0.869	8.517	27.188	27.188	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.008	0.019	9.340	0.493	0.493	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.037	0.019	11.100	1.334	1.334	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.956	0.971	13.839	19.786	19.786	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.045	-0.039	10.234	2.718	2.718	0.000	0.000	0.000	0.000
12	A	14	PHE	0	0.025	0.011	14.065	0.870	0.870	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.040	-0.039	16.144	1.157	1.157	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.899	0.968	14.897	19.775	19.775	0.000	0.000	0.000	0.000
15	A	17	CYS	0	-0.079	-0.012	16.668	0.100	0.100	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.019	0.007	19.383	0.633	0.633	0.000	0.000	0.000	0.000
17	A	19	ASN	0	0.007	0.004	22.139	0.568	0.568	0.000	0.000	0.000	0.000
18	A	20	TRP	0	0.037	-0.017	20.846	-0.771	-0.771	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.912	-0.938	21.128	-13.982	-13.982	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.855	-0.941	17.390	-17.495	-17.495	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.892	0.960	16.784	13.689	13.689	0.000	0.000	0.000	0.000
22	A	24	TYR	0	0.012	-0.002	16.661	-1.003	-1.003	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.017	0.003	16.206	-0.776	-0.776	0.000	0.000	0.000	0.000
24	A	26	TYR	0	0.027	0.023	9.252	-1.188	-1.188	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.021	-0.009	11.793	-2.204	-2.204	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.005	0.007	12.537	-1.279	-1.279	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.874	-0.922	8.448	-34.334	-34.334	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.048	-0.036	7.315	-4.151	-4.151	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.041	0.020	8.029	-2.631	-2.631	0.000	0.000	0.000	0.000
30	A	32	GLN	0	-0.047	-0.034	9.822	0.469	0.469	0.000	0.000	0.000	0.000
33	A	35	PRO	0	-0.041	-0.027	4.925	2.176	2.176	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.837	-0.911	7.847	-19.730	-19.730	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.006	0.007	11.667	-0.129	-0.129	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.898	0.950	10.601	22.675	22.675	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.839	-0.926	16.388	-15.260	-15.260	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.959	-0.966	19.534	-13.533	-13.533	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.817	-0.906	15.949	-16.311	-16.311	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.750	0.880	15.681	17.762	17.762	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.021	0.002	19.137	0.691	0.691	0.000	0.000	0.000	0.000
42	A	44	PRO	0	0.022	-0.016	22.042	-0.256	-0.256	0.000	0.000	0.000	0.000
43	A	45	GLN	0	-0.007	0.007	22.643	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.037	-0.023	18.121	0.056	0.056	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.021	-0.009	19.357	-0.595	-0.595	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.051	-0.023	18.519	0.437	0.437	0.000	0.000	0.000	0.000
47	A	49	GLN	0	0.020	0.005	21.782	-0.035	-0.035	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.019	-0.004	24.110	-0.228	-0.228	0.000	0.000	0.000	0.000
49	A	51	CYS	0	-0.008	0.001	21.012	-0.138	-0.138	0.000	0.000	0.000	0.000
50	A	52	GLN	0	-0.015	0.016	22.752	-0.675	-0.675	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.017	-0.021	21.317	-0.193	-0.193	0.000	0.000	0.000	0.000
52	A	54	GLN	0	-0.037	-0.021	21.764	0.454	0.454	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.003	0.006	17.001	-0.818	-0.818	0.000	0.000	0.000	0.000
54	A	56	TRP	0	0.018	0.015	16.796	0.466	0.466	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.009	-0.018	13.765	-1.253	-1.253	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.023	0.004	13.261	1.156	1.156	0.000	0.000	0.000	0.000
57	A	59	MET	0	-0.021	-0.005	13.251	-0.973	-0.973	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.863	0.923	13.492	16.909	16.909	0.000	0.000	0.000	0.000
59	A	61	GLN	0	0.051	0.032	13.764	-0.752	-0.752	0.000	0.000	0.000	0.000
60	A	62	ASN	0	0.052	0.023	11.362	0.991	0.991	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.030	-0.018	14.759	0.689	0.689	0.000	0.000	0.000	0.000
62	A	64	GLN	0	0.014	0.012	15.253	1.215	1.215	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.040	0.024	16.517	-0.284	-0.284	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.069	-0.037	10.512	0.016	0.016	0.000	0.000	0.000	0.000
65	A	67	ILE	0	-0.019	-0.022	11.311	0.137	0.137	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.911	-0.931	8.635	-24.051	-24.051	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.007	-0.018	8.532	1.856	1.856	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.053	-0.042	8.211	-2.619	-2.619	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.024	-0.010	10.410	1.878	1.878	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.814	-0.885	11.474	-21.350	-21.350	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.020	-0.046	14.169	1.064	1.064	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.775	-0.862	17.100	-14.397	-14.397	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.001	0.013	19.608	0.257	0.257	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.043	0.018	15.887	-0.612	-0.612	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.014	-0.017	15.479	-1.033	-1.033	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.014	-0.011	16.645	-0.365	-0.365	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.910	0.953	11.252	23.181	23.181	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.054	0.022	11.843	-2.037	-2.037	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.067	-0.039	12.165	-0.927	-0.927	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.013	-0.010	11.057	-0.206	-0.206	0.000	0.000	0.000	0.000
81	A	83	ALA	0	0.048	0.042	7.688	-0.378	-0.378	0.000	0.000	0.000	0.000
82	A	84	VAL	0	-0.025	-0.015	8.633	-0.973	-0.973	0.000	0.000	0.000	0.000
83	A	85	VAL	0	0.000	-0.013	10.928	0.199	0.199	0.000	0.000	0.000	0.000
84	A	86	PHE	0	-0.005	-0.002	7.523	0.687	0.687	0.000	0.000	0.000	0.000
85	A	87	ILE	0	0.007	0.011	5.886	-0.095	-0.095	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.080	-0.046	7.888	0.864	0.864	0.000	0.000	0.000	0.000
87	A	89	TYR	0	-0.004	-0.021	11.088	1.141	1.141	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.888	-0.940	5.999	-32.701	-32.701	0.000	0.000	0.000	0.000
89	A	91	GLN	0	-0.089	-0.054	5.676	3.584	3.584	0.000	0.000	0.000	0.000
90	A	92	MET	0	-0.025	0.022	9.875	1.545	1.545	0.000	0.000	0.000	0.000
91	A	93	THR	0	0.014	-0.012	13.270	-0.132	-0.132	0.000	0.000	0.000	0.000
92	A	94	PRO	0	0.018	-0.006	16.092	-0.159	-0.159	0.000	0.000	0.000	0.000
93	A	95	GLN	0	0.032	0.010	18.000	0.515	0.515	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.816	-0.878	16.490	-14.713	-14.713	0.000	0.000	0.000	0.000
95	A	97	ILE	0	-0.023	-0.018	13.508	0.027	0.027	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.047	-0.010	17.272	0.277	0.277	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.027	-0.012	20.715	0.045	0.045	0.000	0.000	0.000	0.000
98	A	100	PHE	0	0.012	0.014	14.580	0.165	0.165	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.839	-0.927	19.237	-12.808	-12.808	0.000	0.000	0.000	0.000
100	A	102	VAL	0	0.008	-0.005	15.846	-0.340	-0.340	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.821	0.909	18.335	11.156	11.156	0.000	0.000	0.000	0.000
102	A	104	PRO	0	0.045	0.016	20.764	-0.133	-0.133	0.000	0.000	0.000	0.000
103	A	105	TRP	0	-0.015	-0.009	14.584	-0.526	-0.526	0.000	0.000	0.000	0.000
104	A	106	PHE	0	0.051	0.002	15.477	-0.220	-0.220	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.847	-0.902	19.706	-11.330	-11.330	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.919	0.969	20.276	14.026	14.026	0.000	0.000	0.000	0.000
107	A	109	MET	0	-0.032	-0.014	14.919	-0.110	-0.110	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.009	-0.004	20.195	0.096	0.096	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.033	0.022	17.698	0.254	0.254	0.000	0.000	0.000	0.000
110	A	112	THR	0	0.018	-0.005	21.925	0.220	0.220	0.000	0.000	0.000	0.000
111	A	113	GLN	0	0.007	0.017	24.973	0.085	0.085	0.000	0.000	0.000	0.000
112	A	114	HIS	1	0.811	0.898	23.999	12.556	12.556	0.000	0.000	0.000	0.000
113	A	115	LEU	0	0.013	0.027	19.743	-0.079	-0.079	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.043	0.017	24.375	0.312	0.312	0.000	0.000	0.000	0.000
115	A	117	PRO	0	0.064	0.017	25.942	-0.365	-0.365	0.000	0.000	0.000	0.000
116	A	118	SER	0	0.010	0.006	26.827	-0.164	-0.164	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.917	0.961	20.365	13.300	13.300	0.000	0.000	0.000	0.000
118	A	120	SER	0	0.003	-0.004	21.965	-0.702	-0.702	0.000	0.000	0.000	0.000
119	A	121	GLN	0	0.030	0.009	23.272	-0.232	-0.232	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.052	0.026	21.982	-0.033	-0.033	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.020	-0.005	17.024	-0.417	-0.417	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.945	-0.983	19.753	-11.928	-11.928	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.039	-0.011	22.453	0.183	0.183	0.000	0.000	0.000	0.000
124	A	126	MET	0	0.000	0.002	13.891	0.190	0.190	0.000	0.000	0.000	0.000
125	A	127	ILE	0	-0.008	0.004	17.134	-0.312	-0.312	0.000	0.000	0.000	0.000
126	A	128	ARG	1	0.931	0.972	18.752	11.398	11.398	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.012	0.003	19.677	0.258	0.258	0.000	0.000	0.000	0.000
128	A	130	ILE	0	0.006	0.006	13.885	0.045	0.045	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.907	0.935	17.596	12.920	12.920	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.018	0.001	20.010	0.385	0.385	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.912	0.958	17.447	14.684	14.684	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.019	0.009	17.506	0.117	0.117	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.034	0.019	19.298	0.307	0.307	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.038	-0.017	22.806	0.378	0.378	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.055	-0.027	18.347	0.190	0.190	0.000	0.000	0.000	0.000
136	A	138	SER	0	-0.061	-0.053	21.904	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.056	-0.004	23.784	0.220	0.220	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.903	-0.955	27.165	-9.312	-9.312	0.000	0.000	0.000	0.000
139	A	141	HIS	0	-0.014	-0.001	28.231	0.407	0.407	0.000	0.000	0.000	0.000
140	A	142	HIS	0	0.033	0.004	32.717	0.342	0.342	0.000	0.000	0.000	0.000
141	A	143	HIS	0	-0.009	-0.008	35.854	0.223	0.223	0.000	0.000	0.000	0.000
142	A	144	HIS	0	-0.046	-0.019	38.329	0.209	0.209	0.000	0.000	0.000	0.000
143	A	145	HIS	0	-0.095	-0.060	37.597	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	146	HIS	-1	-0.938	-0.937	35.838	-7.074	-7.074	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)