FMO DATABASE

FMODB ID: KZGV3

Calculation Name: 4A5U-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4A5U

Chain ID: A

ChEMBL ID:

UniProt ID: P10358

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	148
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1365676.791234
FMO2-HF: Nuclear repulsion	1309325.811425
FMO2-HF: Total energy	-56350.979809
FMO2-MP2: Total energy	-56519.141494

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:732:LEU)

Summations of interaction energy for fragment #1(A:732: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.
-56.038	-52.506	4.91	-1.834	-6.606	-0.009

Interaction energy analysis for fragmet #1(A:732:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.866 / q_NPA : 0.927

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	734	ALA	0	0.069	0.040	3.866	3.760	4.960	-0.004	-0.398	-0.798	0.000
5	A	736	LEU	0	0.025	0.038	4.712	1.515	1.657	-0.001	-0.007	-0.133	0.000
6	A	737	THR	0	-0.028	-0.037	2.538	-1.249	-0.713	1.531	-0.426	-1.642	-0.004
7	A	738	ASN	0	-0.043	-0.012	5.304	2.807	2.867	-0.001	-0.002	-0.056	0.000
15	A	746	VAL	0	-0.035	-0.022	2.260	-1.503	-0.841	3.312	-0.818	-3.155	-0.005
16	A	747	LEU	0	-0.006	0.001	4.067	-2.651	-2.261	0.002	-0.059	-0.334	0.000
34	A	765	LEU	0	-0.018	-0.014	3.043	-1.897	-1.355	0.071	-0.124	-0.488	0.000
4	A	735	PRO	0	0.029	0.002	5.540	2.918	2.918	0.000	0.000	0.000	0.000
8	A	739	ASP	-1	-0.744	-0.806	8.571	-19.767	-19.767	0.000	0.000	0.000	0.000
9	A	740	PRO	0	0.023	0.010	10.619	0.013	0.013	0.000	0.000	0.000	0.000
10	A	741	THR	0	-0.040	-0.047	13.667	1.073	1.073	0.000	0.000	0.000	0.000
11	A	742	ALA	0	0.011	0.008	10.154	0.685	0.685	0.000	0.000	0.000	0.000
12	A	743	ILE	0	-0.005	-0.005	10.921	-0.487	-0.487	0.000	0.000	0.000	0.000
13	A	744	GLY	0	0.017	0.008	9.032	-0.539	-0.539	0.000	0.000	0.000	0.000
14	A	745	PRO	0	0.023	0.002	4.994	-1.743	-1.743	0.000	0.000	0.000	0.000
17	A	748	PRO	0	0.054	0.028	6.129	-0.377	-0.377	0.000	0.000	0.000	0.000
18	A	749	PHE	0	0.003	0.008	8.633	1.434	1.434	0.000	0.000	0.000	0.000
19	A	750	GLU	-1	-0.920	-0.979	11.508	-17.123	-17.123	0.000	0.000	0.000	0.000
20	A	751	GLU	-1	-0.921	-0.970	9.663	-23.515	-23.515	0.000	0.000	0.000	0.000
21	A	752	LEU	0	-0.030	-0.011	8.820	1.025	1.025	0.000	0.000	0.000	0.000
22	A	753	HIS	1	0.811	0.916	12.668	19.416	19.416	0.000	0.000	0.000	0.000
23	A	754	PRO	0	0.083	0.057	15.895	0.356	0.356	0.000	0.000	0.000	0.000
24	A	755	ARG	1	0.758	0.857	17.656	13.225	13.225	0.000	0.000	0.000	0.000
25	A	756	ARG	1	0.908	0.958	19.753	10.614	10.614	0.000	0.000	0.000	0.000
26	A	757	TYR	0	0.004	-0.010	16.828	0.700	0.700	0.000	0.000	0.000	0.000
27	A	758	PRO	0	-0.021	0.003	20.248	0.112	0.112	0.000	0.000	0.000	0.000
28	A	759	GLU	-1	-0.865	-0.923	18.457	-15.294	-15.294	0.000	0.000	0.000	0.000
29	A	760	ASN	0	-0.065	-0.035	15.511	-0.781	-0.781	0.000	0.000	0.000	0.000
30	A	761	THR	0	-0.037	-0.015	16.138	-0.361	-0.361	0.000	0.000	0.000	0.000
31	A	762	ALA	0	0.010	-0.009	14.183	-0.125	-0.125	0.000	0.000	0.000	0.000
32	A	763	THR	0	0.042	0.023	11.511	-0.868	-0.868	0.000	0.000	0.000	0.000
33	A	764	PHE	0	0.017	0.026	9.475	-2.045	-2.045	0.000	0.000	0.000	0.000
35	A	766	THR	0	0.009	-0.006	6.745	1.621	1.621	0.000	0.000	0.000	0.000
36	A	767	ARG	1	0.793	0.891	5.374	25.921	25.921	0.000	0.000	0.000	0.000
37	A	768	LEU	0	0.015	0.021	8.639	1.515	1.515	0.000	0.000	0.000	0.000
38	A	769	ARG	1	0.775	0.859	11.933	16.066	16.066	0.000	0.000	0.000	0.000
39	A	770	SER	0	-0.039	-0.022	14.062	0.823	0.823	0.000	0.000	0.000	0.000
40	A	771	LEU	0	0.002	0.007	15.938	0.952	0.952	0.000	0.000	0.000	0.000
41	A	772	PRO	0	0.014	0.006	18.416	-0.291	-0.291	0.000	0.000	0.000	0.000
42	A	773	SER	0	-0.010	-0.033	20.469	-0.592	-0.592	0.000	0.000	0.000	0.000
43	A	774	ASN	0	-0.055	-0.044	18.999	0.966	0.966	0.000	0.000	0.000	0.000
44	A	775	HIS	1	0.784	0.880	22.549	11.894	11.894	0.000	0.000	0.000	0.000
45	A	776	LEU	0	0.020	0.021	18.435	0.318	0.318	0.000	0.000	0.000	0.000
46	A	777	PRO	0	0.015	-0.002	23.169	0.281	0.281	0.000	0.000	0.000	0.000
47	A	778	GLN	0	0.043	0.024	23.980	-0.520	-0.520	0.000	0.000	0.000	0.000
48	A	779	PRO	0	0.019	0.014	21.870	0.184	0.184	0.000	0.000	0.000	0.000
49	A	780	THR	0	0.006	-0.008	24.375	0.298	0.298	0.000	0.000	0.000	0.000
50	A	781	LEU	0	-0.011	0.013	23.371	0.471	0.471	0.000	0.000	0.000	0.000
51	A	782	ASN	0	0.020	0.005	24.788	-0.358	-0.358	0.000	0.000	0.000	0.000
52	A	783	CYS	0	0.020	0.004	26.504	0.029	0.029	0.000	0.000	0.000	0.000
53	A	784	LEU	0	0.002	0.014	21.890	0.306	0.306	0.000	0.000	0.000	0.000
54	A	785	LEU	0	-0.012	-0.003	23.309	0.123	0.123	0.000	0.000	0.000	0.000
55	A	786	SER	0	0.035	-0.017	26.843	0.201	0.201	0.000	0.000	0.000	0.000
56	A	787	ALA	0	-0.055	-0.012	28.471	0.360	0.360	0.000	0.000	0.000	0.000
57	A	788	VAL	0	0.020	-0.003	25.210	0.238	0.238	0.000	0.000	0.000	0.000
58	A	789	SER	0	-0.050	-0.017	28.691	0.354	0.354	0.000	0.000	0.000	0.000
59	A	790	ASP	-1	-0.850	-0.935	31.299	-8.370	-8.370	0.000	0.000	0.000	0.000
60	A	791	GLN	0	-0.007	-0.005	31.064	0.227	0.227	0.000	0.000	0.000	0.000
61	A	792	THR	0	-0.067	-0.067	28.906	0.124	0.124	0.000	0.000	0.000	0.000
62	A	793	LYS	1	0.816	0.914	32.351	8.554	8.554	0.000	0.000	0.000	0.000
63	A	794	VAL	0	0.015	0.032	29.447	0.201	0.201	0.000	0.000	0.000	0.000
64	A	795	SER	0	0.049	0.043	31.377	-0.210	-0.210	0.000	0.000	0.000	0.000
65	A	796	GLU	-1	-0.778	-0.887	28.398	-10.073	-10.073	0.000	0.000	0.000	0.000
66	A	797	GLU	-1	-0.970	-0.975	27.357	-10.025	-10.025	0.000	0.000	0.000	0.000
67	A	798	HIS	0	0.051	0.029	27.386	-0.582	-0.582	0.000	0.000	0.000	0.000
68	A	799	LEU	0	-0.019	0.010	25.440	-0.445	-0.445	0.000	0.000	0.000	0.000
69	A	800	TRP	0	0.034	0.000	19.696	-0.705	-0.705	0.000	0.000	0.000	0.000
70	A	801	GLU	-1	-0.777	-0.841	22.561	-12.393	-12.393	0.000	0.000	0.000	0.000
71	A	802	SER	0	-0.008	-0.010	23.004	-0.223	-0.223	0.000	0.000	0.000	0.000
72	A	803	LEU	0	0.001	0.015	18.422	-0.560	-0.560	0.000	0.000	0.000	0.000
73	A	804	GLN	0	0.031	0.014	18.354	-0.954	-0.954	0.000	0.000	0.000	0.000
74	A	805	THR	0	-0.100	-0.055	19.381	-0.108	-0.108	0.000	0.000	0.000	0.000
75	A	806	ILE	0	-0.055	-0.031	15.943	-0.243	-0.243	0.000	0.000	0.000	0.000
76	A	807	LEU	0	-0.019	0.000	12.557	-1.070	-1.070	0.000	0.000	0.000	0.000
77	A	808	PRO	0	0.008	0.011	9.873	0.953	0.953	0.000	0.000	0.000	0.000
78	A	809	ASP	-1	-0.693	-0.832	12.960	-16.203	-16.203	0.000	0.000	0.000	0.000
79	A	810	SER	0	-0.073	-0.057	10.337	-0.417	-0.417	0.000	0.000	0.000	0.000
80	A	811	GLN	0	-0.023	-0.021	8.995	-0.129	-0.129	0.000	0.000	0.000	0.000
81	A	812	LEU	0	-0.045	-0.006	12.772	0.913	0.913	0.000	0.000	0.000	0.000
82	A	813	SER	0	0.017	0.003	16.112	0.962	0.962	0.000	0.000	0.000	0.000
83	A	814	ASN	0	-0.037	-0.031	13.272	-0.232	-0.232	0.000	0.000	0.000	0.000
84	A	815	GLU	-1	-0.863	-0.940	16.124	-15.226	-15.226	0.000	0.000	0.000	0.000
85	A	816	GLU	-1	-0.945	-0.942	14.613	-20.019	-20.019	0.000	0.000	0.000	0.000
86	A	817	THR	0	0.017	-0.003	16.620	0.733	0.733	0.000	0.000	0.000	0.000
87	A	818	ASN	0	-0.046	-0.023	19.040	0.986	0.986	0.000	0.000	0.000	0.000
88	A	819	THR	0	-0.057	-0.032	19.935	0.681	0.681	0.000	0.000	0.000	0.000
89	A	820	LEU	0	-0.053	-0.031	18.491	0.625	0.625	0.000	0.000	0.000	0.000
90	A	821	GLY	0	-0.004	0.003	20.593	0.580	0.580	0.000	0.000	0.000	0.000
91	A	822	LEU	0	-0.045	-0.021	19.173	-0.802	-0.802	0.000	0.000	0.000	0.000
92	A	823	SER	0	0.049	-0.015	15.383	0.870	0.870	0.000	0.000	0.000	0.000
93	A	824	THR	0	-0.011	-0.026	18.598	0.211	0.211	0.000	0.000	0.000	0.000
94	A	825	GLU	-1	-0.862	-0.886	12.269	-22.036	-22.036	0.000	0.000	0.000	0.000
95	A	826	HIS	0	0.050	0.017	15.730	0.915	0.915	0.000	0.000	0.000	0.000
96	A	827	LEU	0	-0.009	0.004	18.158	0.596	0.596	0.000	0.000	0.000	0.000
97	A	828	THR	0	-0.030	-0.031	16.600	0.634	0.634	0.000	0.000	0.000	0.000
98	A	829	ALA	0	0.000	0.003	16.377	0.343	0.343	0.000	0.000	0.000	0.000
99	A	830	LEU	0	-0.008	-0.009	18.255	0.569	0.569	0.000	0.000	0.000	0.000
100	A	831	ALA	0	-0.018	0.001	21.624	0.516	0.516	0.000	0.000	0.000	0.000
101	A	832	HIS	0	0.034	0.011	19.432	0.462	0.462	0.000	0.000	0.000	0.000
102	A	833	LEU	0	-0.059	-0.024	20.547	0.451	0.451	0.000	0.000	0.000	0.000
103	A	834	TYR	0	-0.050	-0.048	22.974	0.614	0.614	0.000	0.000	0.000	0.000
104	A	835	ASN	0	-0.036	-0.001	25.110	0.256	0.256	0.000	0.000	0.000	0.000
105	A	836	PHE	0	-0.005	-0.011	24.903	0.491	0.491	0.000	0.000	0.000	0.000
106	A	837	GLN	0	-0.037	-0.022	24.357	0.011	0.011	0.000	0.000	0.000	0.000
107	A	838	ALA	0	0.008	-0.014	24.854	0.484	0.484	0.000	0.000	0.000	0.000
108	A	839	THR	0	-0.019	-0.004	26.016	-0.349	-0.349	0.000	0.000	0.000	0.000
109	A	840	VAL	0	0.016	-0.001	23.988	0.251	0.251	0.000	0.000	0.000	0.000
110	A	841	TYR	0	-0.002	-0.007	27.225	0.018	0.018	0.000	0.000	0.000	0.000
111	A	842	SER	0	0.040	0.020	26.591	0.050	0.050	0.000	0.000	0.000	0.000
112	A	843	ASP	-1	-0.739	-0.837	28.629	-10.073	-10.073	0.000	0.000	0.000	0.000
113	A	844	ARG	1	0.907	0.948	26.769	11.251	11.251	0.000	0.000	0.000	0.000
114	A	845	GLY	0	0.042	0.039	29.667	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	846	PRO	0	-0.034	-0.021	28.893	-0.306	-0.306	0.000	0.000	0.000	0.000
116	A	847	ILE	0	0.023	0.022	22.857	-0.078	-0.078	0.000	0.000	0.000	0.000
117	A	848	LEU	0	-0.017	0.002	25.088	0.074	0.074	0.000	0.000	0.000	0.000
118	A	849	PHE	0	0.064	0.014	18.663	-0.587	-0.587	0.000	0.000	0.000	0.000
119	A	850	GLY	0	0.060	0.025	20.637	0.496	0.496	0.000	0.000	0.000	0.000
120	A	851	PRO	0	0.002	0.012	20.846	0.243	0.243	0.000	0.000	0.000	0.000
121	A	852	SER	0	0.051	0.025	22.913	0.585	0.585	0.000	0.000	0.000	0.000
122	A	853	ASP	-1	-0.897	-0.934	23.954	-11.545	-11.545	0.000	0.000	0.000	0.000
123	A	854	THR	0	0.027	0.017	25.877	0.178	0.178	0.000	0.000	0.000	0.000
124	A	855	ILE	0	0.007	0.006	28.679	0.109	0.109	0.000	0.000	0.000	0.000
125	A	856	LYS	1	0.867	0.952	30.345	9.330	9.330	0.000	0.000	0.000	0.000
126	A	857	ARG	1	0.874	0.931	29.287	9.817	9.817	0.000	0.000	0.000	0.000
127	A	858	ILE	0	-0.012	-0.002	26.893	0.297	0.297	0.000	0.000	0.000	0.000
128	A	859	ASP	-1	-0.824	-0.893	30.058	-9.399	-9.399	0.000	0.000	0.000	0.000
129	A	860	ILE	0	0.024	0.001	26.353	0.074	0.074	0.000	0.000	0.000	0.000
130	A	861	THR	0	-0.032	-0.015	29.459	-0.080	-0.080	0.000	0.000	0.000	0.000
131	A	862	HIS	0	-0.046	-0.032	24.984	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	863	THR	0	-0.054	-0.048	28.324	0.345	0.345	0.000	0.000	0.000	0.000
133	A	864	THR	0	-0.034	-0.045	25.665	-0.262	-0.262	0.000	0.000	0.000	0.000
134	A	865	GLY	0	0.011	0.030	27.997	-0.102	-0.102	0.000	0.000	0.000	0.000
135	A	866	PRO	0	-0.043	-0.008	30.288	0.147	0.147	0.000	0.000	0.000	0.000
136	A	867	PRO	0	-0.013	-0.025	29.005	0.329	0.329	0.000	0.000	0.000	0.000
137	A	868	SER	0	0.014	-0.001	23.844	0.214	0.214	0.000	0.000	0.000	0.000
138	A	869	HIS	0	0.002	0.002	26.965	-0.286	-0.286	0.000	0.000	0.000	0.000
139	A	870	PHE	0	0.019	0.001	22.337	0.009	0.009	0.000	0.000	0.000	0.000
140	A	871	SER	0	-0.030	-0.009	28.197	0.343	0.343	0.000	0.000	0.000	0.000
141	A	872	PRO	0	0.036	0.016	31.082	-0.226	-0.226	0.000	0.000	0.000	0.000
142	A	873	GLY	0	0.009	0.010	33.040	0.235	0.235	0.000	0.000	0.000	0.000
143	A	874	LYS	1	0.801	0.894	33.367	8.594	8.594	0.000	0.000	0.000	0.000
144	A	875	ARG	1	0.945	0.970	32.701	9.517	9.517	0.000	0.000	0.000	0.000
145	A	876	LEU	0	-0.013	-0.019	34.414	-0.221	-0.221	0.000	0.000	0.000	0.000
146	A	877	LEU	0	-0.040	-0.015	33.215	0.147	0.147	0.000	0.000	0.000	0.000
147	A	878	GLY	0	-0.018	-0.016	36.610	-0.141	-0.141	0.000	0.000	0.000	0.000
148	A	879	SER	-1	-0.942	-0.946	38.607	-7.435	-7.435	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:732:LEU)