FMO DATABASE

FMODB ID: RK5L8

Calculation Name: 5AF2-C-Xray549

Preferred Name:

Target Type:

Ligand Name: polyethylene glycol (n=34) | potassium ion

Ligand 3-letter code: 15P | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5AF2

Chain ID: C

ChEMBL ID:

UniProt ID: A2T3S5

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	141
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1383975.32907
FMO2-HF: Nuclear repulsion	1325867.975863
FMO2-HF: Total energy	-58107.353207
FMO2-MP2: Total energy	-58275.558053

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(C:695:ALA)

Summations of interaction energy for fragment #1(C:695:ALA)

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.
74.172	76.115	0.023	-1.007	-0.959	-0.003

Interaction energy analysis for fragmet #1(C:695:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.823 / q_NPA : 0.900

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	C	697	PRO	0	-0.014	-0.011	3.584	-4.411	-2.846	-0.008	-0.870	-0.687	-0.002
31	C	725	HIS	0	-0.029	-0.015	3.069	3.180	3.558	0.031	-0.137	-0.272	-0.001
4	C	698	ASN	0	-0.003	-0.012	5.147	1.381	1.381	0.000	0.000	0.000	0.000
5	C	699	TYR	0	-0.003	-0.025	7.067	4.216	4.216	0.000	0.000	0.000	0.000
6	C	700	PHE	0	-0.029	-0.019	10.844	-0.502	-0.502	0.000	0.000	0.000	0.000
7	C	701	ILE	0	0.017	0.017	13.936	0.677	0.677	0.000	0.000	0.000	0.000
8	C	702	GLY	0	-0.008	-0.001	17.594	-0.104	-0.104	0.000	0.000	0.000	0.000
9	C	703	ILE	0	0.008	0.007	20.238	0.421	0.421	0.000	0.000	0.000	0.000
10	C	704	GLN	0	0.032	0.025	23.701	-0.580	-0.580	0.000	0.000	0.000	0.000
11	C	705	PHE	0	0.058	0.018	26.293	0.257	0.257	0.000	0.000	0.000	0.000
12	C	706	ARG	1	0.909	0.957	29.987	9.315	9.315	0.000	0.000	0.000	0.000
13	C	707	ASN	0	-0.025	-0.018	33.365	0.201	0.201	0.000	0.000	0.000	0.000
14	C	708	ILE	0	0.027	0.023	29.348	-0.252	-0.252	0.000	0.000	0.000	0.000
15	C	709	PRO	0	0.021	0.026	33.306	0.123	0.123	0.000	0.000	0.000	0.000
16	C	710	TYR	0	-0.007	-0.037	32.742	0.255	0.255	0.000	0.000	0.000	0.000
17	C	711	LYS	1	0.918	0.954	35.278	8.324	8.324	0.000	0.000	0.000	0.000
18	C	712	TYR	0	0.000	-0.003	29.802	-0.079	-0.079	0.000	0.000	0.000	0.000
19	C	713	ASP	-1	-0.825	-0.883	29.151	-10.768	-10.768	0.000	0.000	0.000	0.000
20	C	714	VAL	0	-0.029	-0.005	24.792	-0.153	-0.153	0.000	0.000	0.000	0.000
21	C	715	LYS	1	0.950	0.961	25.109	11.162	11.162	0.000	0.000	0.000	0.000
22	C	716	ILE	0	-0.001	0.007	22.379	0.287	0.287	0.000	0.000	0.000	0.000
23	C	717	PRO	0	0.006	0.029	23.594	-0.598	-0.598	0.000	0.000	0.000	0.000
24	C	718	HIS	0	-0.039	-0.038	19.612	-0.452	-0.452	0.000	0.000	0.000	0.000
25	C	719	LEU	0	0.033	0.027	22.715	-0.040	-0.040	0.000	0.000	0.000	0.000
26	C	720	THR	0	-0.037	-0.032	16.146	-0.270	-0.270	0.000	0.000	0.000	0.000
27	C	721	PHE	0	-0.001	0.000	19.320	-0.122	-0.122	0.000	0.000	0.000	0.000
28	C	722	GLY	0	0.042	0.012	17.062	0.279	0.279	0.000	0.000	0.000	0.000
29	C	723	VAL	0	-0.031	-0.013	10.829	-0.264	-0.264	0.000	0.000	0.000	0.000
30	C	724	LEU	0	0.001	-0.002	11.260	0.696	0.696	0.000	0.000	0.000	0.000
32	C	726	ILE	0	0.034	0.023	8.084	2.563	2.563	0.000	0.000	0.000	0.000
33	C	727	SER	0	0.034	0.004	8.319	-3.602	-3.602	0.000	0.000	0.000	0.000
34	C	728	ASP	-1	-0.775	-0.878	9.987	-25.189	-25.189	0.000	0.000	0.000	0.000
35	C	729	ASN	0	0.003	0.017	12.485	0.106	0.106	0.000	0.000	0.000	0.000
36	C	730	MET	0	0.024	0.023	12.074	0.147	0.147	0.000	0.000	0.000	0.000
37	C	731	VAL	0	0.005	0.007	13.986	0.528	0.528	0.000	0.000	0.000	0.000
38	C	732	PRO	0	-0.006	-0.011	16.317	0.616	0.616	0.000	0.000	0.000	0.000
39	C	733	ASP	-1	-0.815	-0.900	17.697	-16.012	-16.012	0.000	0.000	0.000	0.000
40	C	734	VAL	0	-0.042	-0.029	15.074	0.493	0.493	0.000	0.000	0.000	0.000
41	C	735	ILE	0	-0.031	-0.012	18.535	0.658	0.658	0.000	0.000	0.000	0.000
42	C	736	ASP	-1	-0.830	-0.913	21.250	-12.161	-12.161	0.000	0.000	0.000	0.000
43	C	737	ILE	0	-0.023	-0.015	19.449	0.619	0.619	0.000	0.000	0.000	0.000
44	C	738	LEU	0	-0.034	-0.026	19.555	0.478	0.478	0.000	0.000	0.000	0.000
45	C	739	LYS	1	0.883	0.937	23.446	12.801	12.801	0.000	0.000	0.000	0.000
46	C	740	ILE	0	-0.023	0.001	26.548	0.473	0.473	0.000	0.000	0.000	0.000
47	C	741	MET	0	-0.026	-0.019	24.354	0.472	0.472	0.000	0.000	0.000	0.000
48	C	742	LYS	1	0.859	0.934	27.250	10.366	10.366	0.000	0.000	0.000	0.000
49	C	743	ASN	0	0.036	0.004	28.733	0.083	0.083	0.000	0.000	0.000	0.000
50	C	744	GLU	-1	-0.835	-0.903	29.266	-9.809	-9.809	0.000	0.000	0.000	0.000
51	C	745	LEU	0	-0.052	-0.037	24.505	-0.038	-0.038	0.000	0.000	0.000	0.000
52	C	746	PHE	0	0.024	-0.012	28.198	-0.063	-0.063	0.000	0.000	0.000	0.000
53	C	747	LYS	1	0.874	0.955	31.481	9.606	9.606	0.000	0.000	0.000	0.000
54	C	748	MET	0	-0.063	0.003	26.683	0.022	0.022	0.000	0.000	0.000	0.000
55	C	749	ASP	-1	-0.828	-0.902	32.442	-8.599	-8.599	0.000	0.000	0.000	0.000
56	C	750	ILE	0	-0.041	-0.016	28.724	-0.088	-0.088	0.000	0.000	0.000	0.000
57	C	751	THR	0	0.016	0.015	32.500	0.233	0.233	0.000	0.000	0.000	0.000
58	C	752	THR	0	-0.019	-0.001	32.297	-0.264	-0.264	0.000	0.000	0.000	0.000
59	C	753	SER	0	-0.014	-0.024	34.252	0.368	0.368	0.000	0.000	0.000	0.000
60	C	754	TYR	0	-0.028	-0.015	31.859	0.329	0.329	0.000	0.000	0.000	0.000
61	C	755	THR	0	0.046	0.037	32.203	-0.225	-0.225	0.000	0.000	0.000	0.000
62	C	756	TYR	0	-0.009	-0.014	26.766	0.386	0.386	0.000	0.000	0.000	0.000
63	C	757	MET	0	0.005	0.057	27.914	-0.117	-0.117	0.000	0.000	0.000	0.000
64	C	758	LEU	0	-0.032	-0.013	22.150	0.138	0.138	0.000	0.000	0.000	0.000
65	C	759	SER	0	0.013	-0.004	22.059	-0.173	-0.173	0.000	0.000	0.000	0.000
66	C	760	ASP	-1	-0.858	-0.916	24.792	-11.579	-11.579	0.000	0.000	0.000	0.000
67	C	761	GLY	0	-0.025	-0.016	24.529	-0.424	-0.424	0.000	0.000	0.000	0.000
68	C	762	ILE	0	-0.038	-0.018	21.466	-0.193	-0.193	0.000	0.000	0.000	0.000
69	C	763	TYR	0	0.052	0.029	25.020	0.306	0.306	0.000	0.000	0.000	0.000
70	C	764	VAL	0	-0.005	-0.010	24.716	-0.292	-0.292	0.000	0.000	0.000	0.000
71	C	765	ALA	0	0.045	0.020	27.869	0.519	0.519	0.000	0.000	0.000	0.000
72	C	766	ASN	0	0.045	0.026	28.396	-0.292	-0.292	0.000	0.000	0.000	0.000
73	C	767	VAL	0	0.008	0.014	27.199	0.218	0.218	0.000	0.000	0.000	0.000
74	C	768	SER	0	-0.009	-0.001	29.309	-0.277	-0.277	0.000	0.000	0.000	0.000
75	C	769	GLY	0	0.049	0.015	31.125	-0.102	-0.102	0.000	0.000	0.000	0.000
76	C	770	VAL	0	0.032	-0.006	26.149	-0.072	-0.072	0.000	0.000	0.000	0.000
77	C	771	LEU	0	0.021	0.007	25.344	-0.371	-0.371	0.000	0.000	0.000	0.000
78	C	772	SER	0	0.015	0.006	26.417	-0.243	-0.243	0.000	0.000	0.000	0.000
79	C	773	THR	0	0.000	-0.010	26.144	0.009	0.009	0.000	0.000	0.000	0.000
80	C	774	TYR	0	0.016	0.027	18.204	-0.656	-0.656	0.000	0.000	0.000	0.000
81	C	775	PHE	0	0.041	0.003	21.853	-0.518	-0.518	0.000	0.000	0.000	0.000
82	C	776	LYS	1	0.860	0.931	24.070	10.483	10.483	0.000	0.000	0.000	0.000
83	C	777	ILE	0	0.027	0.009	20.444	-0.104	-0.104	0.000	0.000	0.000	0.000
84	C	778	TYR	0	-0.040	-0.021	16.481	-0.031	-0.031	0.000	0.000	0.000	0.000
85	C	779	ASN	0	-0.001	-0.008	19.449	-0.677	-0.677	0.000	0.000	0.000	0.000
86	C	780	VAL	0	-0.064	-0.026	21.904	0.225	0.225	0.000	0.000	0.000	0.000
87	C	781	PHE	0	0.052	0.019	16.439	-0.063	-0.063	0.000	0.000	0.000	0.000
88	C	782	TYR	0	0.025	0.024	16.138	-0.012	-0.012	0.000	0.000	0.000	0.000
89	C	783	LYS	1	0.913	0.947	18.059	12.863	12.863	0.000	0.000	0.000	0.000
90	C	784	ASN	0	-0.071	-0.035	19.365	0.723	0.723	0.000	0.000	0.000	0.000
91	C	785	GLN	0	-0.015	0.000	15.809	-0.806	-0.806	0.000	0.000	0.000	0.000
92	C	786	ILE	0	0.003	0.015	13.484	-1.513	-1.513	0.000	0.000	0.000	0.000
93	C	787	THR	0	-0.010	-0.008	8.853	1.626	1.626	0.000	0.000	0.000	0.000
94	C	788	PHE	0	0.039	0.012	11.372	-1.698	-1.698	0.000	0.000	0.000	0.000
95	C	789	GLY	0	0.012	-0.001	13.813	0.629	0.629	0.000	0.000	0.000	0.000
96	C	790	GLN	0	0.014	0.019	10.780	1.239	1.239	0.000	0.000	0.000	0.000
97	C	791	SER	0	-0.019	-0.009	9.373	-2.198	-2.198	0.000	0.000	0.000	0.000
98	C	792	ARG	1	0.928	0.971	11.756	19.382	19.382	0.000	0.000	0.000	0.000
99	C	793	MET	0	0.056	0.040	14.964	0.655	0.655	0.000	0.000	0.000	0.000
100	C	794	PHE	0	-0.038	-0.023	18.533	0.166	0.166	0.000	0.000	0.000	0.000
101	C	795	ILE	0	0.054	0.030	20.493	0.742	0.742	0.000	0.000	0.000	0.000
102	C	796	PRO	0	-0.026	0.002	22.971	-0.446	-0.446	0.000	0.000	0.000	0.000
103	C	797	HIS	0	-0.038	-0.037	20.707	0.314	0.314	0.000	0.000	0.000	0.000
104	C	798	ILE	0	-0.006	0.006	24.067	-0.464	-0.464	0.000	0.000	0.000	0.000
105	C	799	THR	0	0.008	0.001	22.643	0.387	0.387	0.000	0.000	0.000	0.000
106	C	800	LEU	0	-0.077	-0.035	25.085	0.140	0.140	0.000	0.000	0.000	0.000
107	C	801	SER	0	0.003	-0.045	27.469	0.278	0.278	0.000	0.000	0.000	0.000
108	C	802	PHE	0	-0.028	-0.004	21.295	-0.346	-0.346	0.000	0.000	0.000	0.000
109	C	803	ASN	0	0.048	0.021	26.067	0.261	0.261	0.000	0.000	0.000	0.000
110	C	804	ASN	0	0.004	-0.007	29.370	-0.259	-0.259	0.000	0.000	0.000	0.000
111	C	805	MET	0	-0.023	-0.023	31.258	0.273	0.273	0.000	0.000	0.000	0.000
112	C	806	ARG	1	0.943	0.969	33.352	7.959	7.959	0.000	0.000	0.000	0.000
113	C	807	THR	0	-0.020	-0.023	34.636	-0.067	-0.067	0.000	0.000	0.000	0.000
114	C	808	VAL	0	-0.030	-0.010	36.122	0.350	0.350	0.000	0.000	0.000	0.000
115	C	809	ARG	1	0.926	0.945	37.072	7.947	7.947	0.000	0.000	0.000	0.000
116	C	810	ILE	0	-0.016	0.001	37.073	0.150	0.150	0.000	0.000	0.000	0.000
117	C	811	GLU	-1	-0.875	-0.933	40.654	-7.194	-7.194	0.000	0.000	0.000	0.000
118	C	812	THR	0	-0.062	-0.037	37.978	-0.136	-0.136	0.000	0.000	0.000	0.000
119	C	813	THR	0	0.005	0.008	37.158	0.161	0.161	0.000	0.000	0.000	0.000
120	C	814	LYS	1	0.891	0.928	36.289	8.079	8.079	0.000	0.000	0.000	0.000
121	C	815	LEU	0	-0.039	-0.019	30.471	0.088	0.088	0.000	0.000	0.000	0.000
122	C	816	GLN	0	0.032	0.014	33.333	-0.156	-0.156	0.000	0.000	0.000	0.000
123	C	817	ILE	0	0.049	0.028	28.459	-0.175	-0.175	0.000	0.000	0.000	0.000
124	C	818	LYS	1	0.881	0.936	29.335	10.929	10.929	0.000	0.000	0.000	0.000
125	C	819	SER	0	-0.052	-0.055	25.812	0.272	0.272	0.000	0.000	0.000	0.000
126	C	820	ILE	0	-0.014	-0.001	22.998	-0.245	-0.245	0.000	0.000	0.000	0.000
127	C	821	TYR	0	-0.047	-0.023	19.001	-0.188	-0.188	0.000	0.000	0.000	0.000
128	C	822	LEU	0	-0.004	0.003	14.824	-0.547	-0.547	0.000	0.000	0.000	0.000
129	C	823	ARG	1	0.850	0.913	15.154	18.131	18.131	0.000	0.000	0.000	0.000
130	C	824	LYS	1	0.922	0.971	9.370	26.409	26.409	0.000	0.000	0.000	0.000
131	C	825	ILE	0	-0.031	-0.023	8.826	1.733	1.733	0.000	0.000	0.000	0.000
132	C	826	LYS	1	0.906	0.940	7.860	32.779	32.779	0.000	0.000	0.000	0.000
133	C	827	GLY	0	0.038	0.031	12.452	0.506	0.506	0.000	0.000	0.000	0.000
134	C	828	ASP	-1	-0.853	-0.914	14.177	-16.458	-16.458	0.000	0.000	0.000	0.000
135	C	829	THR	0	-0.042	-0.036	16.166	-1.323	-1.323	0.000	0.000	0.000	0.000
136	C	830	VAL	0	0.006	0.009	15.734	0.628	0.628	0.000	0.000	0.000	0.000
137	C	831	PHE	0	0.013	0.000	18.705	0.678	0.678	0.000	0.000	0.000	0.000
138	C	832	ASP	-1	-0.836	-0.911	21.177	-12.894	-12.894	0.000	0.000	0.000	0.000
139	C	833	MET	0	-0.058	-0.002	24.007	0.451	0.451	0.000	0.000	0.000	0.000
140	C	834	VAL	0	0.051	0.013	27.016	-0.115	-0.115	0.000	0.000	0.000	0.000
141	C	835	GLU	-2	-1.805	-1.885	30.216	-18.706	-18.706	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:695:ALA)