FMO DATABASE

FMODB ID: 2ML7R

Calculation Name: 1ZS3-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 1ZS3

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	171
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1785999.20867
FMO2-HF: Nuclear repulsion	1717722.797229
FMO2-HF: Total energy	-68276.411441
FMO2-MP2: Total energy	-68477.715818

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:THR)

Summations of interaction energy for fragment #1(A:3: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.
-100.462	-104.893	15.397	-4.796	-6.17	-0.041

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / 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

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	LEU	0	0.160	0.104	3.905	0.892	2.253	0.002	-0.522	-0.841	-0.002
4	A	6	MET	0	0.032	0.030	2.454	-13.076	-19.800	15.269	-3.954	-4.591	-0.036
5	A	7	ILE	0	-0.074	-0.045	2.993	0.495	1.427	0.126	-0.320	-0.738	-0.003
6	A	8	ASP	-1	-0.853	-0.932	5.713	-30.054	-30.054	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.948	-0.976	7.555	-31.170	-31.170	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.893	0.950	7.582	35.862	35.862	0.000	0.000	0.000	0.000
9	A	11	TYR	0	0.051	0.030	9.859	2.067	2.067	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.019	0.011	11.773	1.977	1.977	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.957	0.965	13.445	21.839	21.839	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.937	-0.961	13.879	-19.308	-19.308	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.001	-0.008	15.733	1.465	1.465	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.939	-0.958	17.739	-14.290	-14.290	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.849	0.911	18.922	15.339	15.339	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.012	0.006	19.893	0.829	0.829	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.916	-0.953	21.602	-11.609	-11.609	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.020	0.007	22.729	0.791	0.791	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.801	-0.888	23.760	-12.307	-12.307	0.000	0.000	0.000	0.000
20	A	22	HIS	0	-0.035	-0.033	24.410	0.904	0.904	0.000	0.000	0.000	0.000
21	A	23	HIS	0	-0.076	-0.035	27.802	0.683	0.683	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.774	0.888	26.838	11.893	11.893	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.043	-0.003	30.238	0.271	0.271	0.000	0.000	0.000	0.000
24	A	26	THR	0	0.037	0.019	26.177	0.258	0.258	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.010	-0.025	29.415	0.102	0.102	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.062	0.035	25.476	0.049	0.049	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.003	0.013	25.825	-0.152	-0.152	0.000	0.000	0.000	0.000
28	A	30	MET	0	-0.073	-0.044	26.749	0.191	0.191	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.022	-0.006	27.596	0.239	0.239	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.056	0.047	25.333	-0.092	-0.092	0.000	0.000	0.000	0.000
31	A	33	HIS	1	0.786	0.879	26.074	10.595	10.595	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.003	0.009	29.332	0.140	0.140	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.057	0.035	24.485	0.220	0.220	0.000	0.000	0.000	0.000
34	A	36	SER	0	-0.005	-0.012	26.006	-0.168	-0.168	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.016	-0.012	27.648	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.013	0.024	29.817	0.134	0.134	0.000	0.000	0.000	0.000
37	A	39	PHE	0	0.011	0.010	25.506	0.163	0.163	0.000	0.000	0.000	0.000
38	A	40	ILE	0	0.007	-0.002	28.348	0.106	0.106	0.000	0.000	0.000	0.000
39	A	41	GLU	0	-0.047	-0.047	31.261	0.284	0.284	0.000	0.000	0.000	0.000
40	A	42	ASN	0	0.043	0.017	29.639	0.488	0.488	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.032	0.007	28.720	0.175	0.175	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.854	0.908	32.887	8.254	8.254	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.001	0.006	36.277	0.262	0.262	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.009	-0.004	33.713	0.209	0.209	0.000	0.000	0.000	0.000
45	A	47	GLN	0	-0.090	-0.054	36.391	0.215	0.215	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.017	0.000	37.920	0.208	0.208	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.044	0.026	40.003	0.215	0.215	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.075	-0.022	36.579	0.079	0.079	0.000	0.000	0.000	0.000
49	A	51	TYR	0	-0.013	-0.009	38.930	0.045	0.045	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.031	0.034	43.499	0.167	0.167	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.823	0.893	46.107	6.641	6.641	0.000	0.000	0.000	0.000
52	A	54	SER	0	0.000	0.001	49.459	0.051	0.051	0.000	0.000	0.000	0.000
53	A	55	PRO	0	0.031	0.013	47.713	-0.136	-0.136	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.035	0.015	47.182	-0.124	-0.124	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.934	0.982	47.283	6.077	6.077	0.000	0.000	0.000	0.000
56	A	58	CYS	0	-0.059	-0.025	43.942	-0.175	-0.175	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.972	-0.981	42.668	-7.058	-7.058	0.000	0.000	0.000	0.000
58	A	60	TYR	0	0.067	0.030	42.448	-0.193	-0.193	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.010	-0.007	41.339	-0.160	-0.160	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.850	0.902	38.354	7.491	7.491	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.947	-0.963	37.703	-7.757	-7.757	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.006	-0.007	38.019	-0.216	-0.216	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.015	-0.002	34.980	-0.221	-0.221	0.000	0.000	0.000	0.000
64	A	66	GLN	0	-0.044	-0.025	33.430	-0.217	-0.217	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.872	0.927	33.326	8.161	8.161	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.789	-0.910	32.819	-9.104	-9.104	0.000	0.000	0.000	0.000
67	A	69	VAL	0	-0.023	-0.014	28.092	-0.373	-0.373	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.843	-0.904	29.241	-9.333	-9.333	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.005	-0.005	30.511	-0.124	-0.124	0.000	0.000	0.000	0.000
70	A	72	PHE	0	-0.012	0.004	23.221	-0.183	-0.183	0.000	0.000	0.000	0.000
71	A	73	PHE	0	-0.003	0.004	22.681	-0.454	-0.454	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.863	0.935	26.318	8.942	8.942	0.000	0.000	0.000	0.000
73	A	75	ILE	0	-0.016	-0.022	27.741	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	76	SER	0	-0.019	-0.030	22.705	-0.332	-0.332	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.909	-0.951	23.327	-13.320	-13.320	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.031	-0.020	24.494	-0.100	-0.100	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.033	-0.016	23.345	0.136	0.136	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.030	-0.013	18.188	-0.424	-0.424	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.939	-0.960	21.514	-12.836	-12.836	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.968	-0.995	24.072	-10.686	-10.686	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.117	-0.053	18.996	-0.577	-0.577	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.907	-0.963	21.227	-13.487	-13.487	0.000	0.000	0.000	0.000
83	A	85	ILE	0	-0.037	-0.025	16.191	-0.579	-0.579	0.000	0.000	0.000	0.000
84	A	86	VAL	0	0.000	0.005	18.913	0.858	0.858	0.000	0.000	0.000	0.000
85	A	87	PRO	0	-0.055	-0.018	19.149	-0.638	-0.638	0.000	0.000	0.000	0.000
86	A	88	SER	0	-0.020	-0.012	16.996	0.087	0.087	0.000	0.000	0.000	0.000
87	A	89	THR	0	0.017	0.007	16.802	0.095	0.095	0.000	0.000	0.000	0.000
88	A	90	THR	0	0.045	0.000	20.004	0.308	0.308	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.936	-0.955	18.483	-15.111	-15.111	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.849	-0.929	18.334	-15.749	-15.749	0.000	0.000	0.000	0.000
91	A	93	PHE	0	-0.011	-0.011	22.165	0.553	0.553	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.037	0.013	25.262	0.456	0.456	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.888	0.973	22.084	13.909	13.909	0.000	0.000	0.000	0.000
94	A	96	TYR	0	-0.018	-0.022	21.096	0.634	0.634	0.000	0.000	0.000	0.000
95	A	97	HIS	0	0.057	0.045	27.320	0.055	0.055	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.815	0.899	30.068	10.339	10.339	0.000	0.000	0.000	0.000
97	A	99	PHE	0	-0.027	-0.021	33.700	0.058	0.058	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.037	0.048	34.492	0.174	0.174	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.026	-0.033	35.369	-0.165	-0.165	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.895	-0.939	31.698	-9.541	-9.541	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.760	-0.872	36.305	-7.506	-7.506	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.014	-0.007	36.359	0.080	0.080	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.828	0.880	38.776	7.533	7.533	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.061	0.039	41.023	0.184	0.184	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.865	0.943	38.582	7.966	7.966	0.000	0.000	0.000	0.000
106	A	108	TYR	0	-0.073	-0.053	43.530	0.057	0.057	0.000	0.000	0.000	0.000
107	A	109	TRP	0	-0.001	0.019	43.003	0.110	0.110	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.031	-0.015	47.921	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.751	-0.883	48.360	-6.606	-6.606	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.863	-0.932	48.869	-6.133	-6.133	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.817	-0.915	48.457	-6.336	-6.336	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.080	-0.036	43.195	-0.174	-0.174	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.002	0.006	44.850	-0.176	-0.176	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.833	-0.918	46.254	-6.244	-6.244	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.046	-0.036	43.418	-0.159	-0.159	0.000	0.000	0.000	0.000
116	A	118	PHE	0	0.002	-0.015	38.792	-0.168	-0.168	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.007	0.021	42.492	-0.144	-0.144	0.000	0.000	0.000	0.000
118	A	120	VAL	0	0.037	0.021	42.907	-0.077	-0.077	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.770	-0.853	38.849	-8.288	-8.288	0.000	0.000	0.000	0.000
120	A	122	PHE	0	0.003	-0.009	37.594	-0.162	-0.162	0.000	0.000	0.000	0.000
121	A	123	GLN	0	-0.035	-0.024	40.590	-0.110	-0.110	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.017	-0.009	38.985	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	125	GLN	0	-0.053	-0.035	35.542	-0.258	-0.258	0.000	0.000	0.000	0.000
124	A	126	ASN	0	0.068	0.027	36.822	-0.352	-0.352	0.000	0.000	0.000	0.000
125	A	127	MET	0	-0.031	0.009	38.769	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	128	PHE	0	-0.051	-0.023	33.333	-0.105	-0.105	0.000	0.000	0.000	0.000
127	A	129	ILE	0	0.068	0.042	34.741	-0.113	-0.113	0.000	0.000	0.000	0.000
128	A	130	THR	0	-0.011	-0.022	35.957	0.038	0.038	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.835	0.904	35.732	8.650	8.650	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.058	0.031	32.414	-0.052	-0.052	0.000	0.000	0.000	0.000
131	A	133	ILE	0	0.043	0.032	33.836	-0.082	-0.082	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.903	0.955	36.505	7.688	7.688	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.044	-0.017	32.386	0.127	0.127	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.057	0.026	32.238	-0.097	-0.097	0.000	0.000	0.000	0.000
135	A	137	ASN	0	-0.049	-0.032	33.190	0.015	0.015	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.899	0.952	35.501	8.447	8.447	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.836	-0.903	29.296	-10.795	-10.795	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.951	-0.968	31.859	-9.076	-9.076	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.909	0.978	26.420	11.397	11.397	0.000	0.000	0.000	0.000
140	A	142	PHE	0	0.005	-0.017	31.655	0.114	0.114	0.000	0.000	0.000	0.000
141	A	143	ALA	0	0.006	0.004	31.118	0.210	0.210	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.045	0.026	27.990	0.159	0.159	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.008	-0.014	31.210	0.153	0.153	0.000	0.000	0.000	0.000
144	A	146	ALA	0	-0.017	-0.009	34.565	0.200	0.200	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.037	0.022	33.125	0.173	0.173	0.000	0.000	0.000	0.000
146	A	148	VAL	0	-0.004	-0.004	32.092	0.050	0.050	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.036	-0.024	34.659	0.211	0.211	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.845	-0.917	36.701	-8.502	-8.502	0.000	0.000	0.000	0.000
149	A	151	LEU	0	0.028	0.031	33.262	0.154	0.154	0.000	0.000	0.000	0.000
150	A	152	TYR	0	-0.020	-0.009	37.092	0.200	0.200	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.004	0.000	39.722	0.189	0.189	0.000	0.000	0.000	0.000
152	A	154	TYR	0	0.039	0.015	38.134	0.158	0.158	0.000	0.000	0.000	0.000
153	A	155	ASN	0	0.048	0.009	37.105	0.120	0.120	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.039	-0.019	41.148	0.162	0.162	0.000	0.000	0.000	0.000
155	A	157	GLN	0	-0.058	-0.020	44.061	0.104	0.104	0.000	0.000	0.000	0.000
156	A	158	VAL	0	0.012	0.008	41.044	0.171	0.171	0.000	0.000	0.000	0.000
157	A	159	ILE	0	-0.002	-0.001	43.118	0.131	0.131	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.959	0.973	45.974	6.379	6.379	0.000	0.000	0.000	0.000
159	A	161	ASN	0	-0.043	-0.025	46.827	0.241	0.241	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.010	-0.003	43.564	0.093	0.093	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.017	0.011	48.256	0.078	0.078	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.010	0.008	51.235	0.115	0.115	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.905	-0.965	50.519	-6.116	-6.116	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.092	-0.034	49.872	0.045	0.045	0.000	0.000	0.000	0.000
165	A	167	GLY	0	-0.058	-0.026	53.677	0.099	0.099	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.811	0.927	53.632	6.005	6.005	0.000	0.000	0.000	0.000
167	A	169	SER	0	-0.029	-0.019	55.206	-0.058	-0.058	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.024	-0.038	50.110	-0.069	-0.069	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.047	-0.024	52.257	-0.068	-0.068	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.861	-0.919	54.627	-5.558	-5.558	0.000	0.000	0.000	0.000
171	A	173	PHE	-1	-0.928	-0.958	49.649	-6.303	-6.303	0.000	0.000	0.000	0.000

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