FMO DATABASE

FMODB ID: RL2G8

Calculation Name: 4LE2-D-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion | potassium ion

Ligand 3-letter code: PO4 | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4LE2

Chain ID: D

ChEMBL ID:

UniProt ID: O34723

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
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	130
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1126165.009041
FMO2-HF: Nuclear repulsion	1074926.523032
FMO2-HF: Total energy	-51238.486009
FMO2-MP2: Total energy	-51382.734938

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-146.088	-144.05	0.022	-0.811	-1.25	-0.004

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.805 / q_NPA : 0.884

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	2	ILE	0	-0.028	-0.005	3.508	-2.793	-1.055	0.023	-0.762	-0.999	-0.004
27	A	26	ASP	-1	-0.924	-0.962	3.974	-52.546	-52.246	-0.001	-0.049	-0.251	0.000
4	A	3	SER	0	-0.021	-0.032	5.845	5.834	5.834	0.000	0.000	0.000	0.000
5	A	4	ILE	0	0.005	-0.016	8.725	1.374	1.374	0.000	0.000	0.000	0.000
6	A	5	PHE	0	-0.014	-0.006	12.131	1.032	1.032	0.000	0.000	0.000	0.000
7	A	6	ILE	0	0.005	0.000	15.765	-0.167	-0.167	0.000	0.000	0.000	0.000
8	A	7	ALA	0	-0.015	-0.006	18.703	0.518	0.518	0.000	0.000	0.000	0.000
9	A	8	GLU	-1	-0.800	-0.914	22.232	-12.590	-12.590	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.853	-0.927	24.875	-10.587	-10.587	0.000	0.000	0.000	0.000
11	A	10	GLN	0	0.022	0.023	28.168	0.027	0.027	0.000	0.000	0.000	0.000
12	A	11	GLN	0	0.012	-0.023	27.151	-0.566	-0.566	0.000	0.000	0.000	0.000
13	A	12	MET	0	-0.019	0.001	26.735	-0.340	-0.340	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.031	0.022	24.028	-0.381	-0.381	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.007	0.018	21.653	-0.708	-0.708	0.000	0.000	0.000	0.000
16	A	15	GLY	0	-0.049	-0.027	21.892	-0.747	-0.747	0.000	0.000	0.000	0.000
17	A	16	ALA	0	0.006	0.014	22.055	-0.612	-0.612	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.031	0.006	19.114	-0.681	-0.681	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.014	-0.001	17.779	-1.155	-1.155	0.000	0.000	0.000	0.000
20	A	19	SER	0	-0.084	-0.051	17.305	-0.718	-0.718	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.003	-0.005	16.853	-0.578	-0.578	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.019	-0.005	13.244	-0.901	-0.901	0.000	0.000	0.000	0.000
23	A	22	ASN	0	-0.019	-0.004	12.505	-3.495	-3.495	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.057	-0.022	13.763	0.225	0.225	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.825	-0.883	9.671	-26.034	-26.034	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.903	-0.955	7.832	-30.510	-30.510	0.000	0.000	0.000	0.000
28	A	27	MET	0	-0.065	-0.020	5.510	-3.840	-3.840	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.877	-0.939	8.179	-25.341	-25.341	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.044	-0.021	10.517	0.267	0.267	0.000	0.000	0.000	0.000
31	A	30	VAL	0	-0.011	0.009	11.585	1.785	1.785	0.000	0.000	0.000	0.000
32	A	31	GLY	0	-0.003	-0.019	13.703	1.266	1.266	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.921	0.958	17.196	14.707	14.707	0.000	0.000	0.000	0.000
34	A	33	GLY	0	-0.007	0.005	20.200	0.391	0.391	0.000	0.000	0.000	0.000
35	A	34	THR	0	-0.049	-0.029	23.444	0.015	0.015	0.000	0.000	0.000	0.000
36	A	35	THR	0	-0.023	-0.024	26.356	0.338	0.338	0.000	0.000	0.000	0.000
37	A	36	GLY	0	0.074	0.024	24.995	-0.552	-0.552	0.000	0.000	0.000	0.000
38	A	37	GLN	0	-0.017	-0.022	24.974	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.784	-0.876	23.664	-12.366	-12.366	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.018	0.003	20.715	-0.604	-0.604	0.000	0.000	0.000	0.000
41	A	40	VAL	0	-0.016	0.006	20.456	-0.701	-0.701	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.858	-0.927	21.726	-12.325	-12.325	0.000	0.000	0.000	0.000
43	A	42	PHE	0	-0.043	-0.024	14.909	-0.215	-0.215	0.000	0.000	0.000	0.000
44	A	43	VAL	0	0.026	0.000	16.167	-0.857	-0.857	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.965	0.984	17.219	11.736	11.736	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.891	0.947	19.534	13.227	13.227	0.000	0.000	0.000	0.000
47	A	46	ARG	1	0.813	0.892	13.866	19.025	19.025	0.000	0.000	0.000	0.000
48	A	47	GLN	0	-0.056	0.001	13.515	-1.053	-1.053	0.000	0.000	0.000	0.000
49	A	48	PRO	0	0.030	0.032	10.976	-1.227	-1.227	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.794	-0.872	6.806	-38.626	-38.626	0.000	0.000	0.000	0.000
51	A	50	VAL	0	-0.020	-0.020	9.464	1.510	1.510	0.000	0.000	0.000	0.000
52	A	51	CYS	0	-0.029	-0.008	11.962	0.656	0.656	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.001	0.005	14.536	0.444	0.444	0.000	0.000	0.000	0.000
54	A	53	MET	0	-0.020	-0.008	17.725	0.612	0.612	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.737	-0.853	21.512	-11.729	-11.729	0.000	0.000	0.000	0.000
56	A	55	ILE	0	-0.059	-0.040	24.935	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.811	-0.894	26.800	-9.778	-9.778	0.000	0.000	0.000	0.000
58	A	57	MET	0	-0.023	0.000	24.079	-0.346	-0.346	0.000	0.000	0.000	0.000
59	A	58	PRO	0	0.003	0.010	29.611	0.319	0.319	0.000	0.000	0.000	0.000
60	A	59	GLY	0	-0.013	-0.013	30.895	-0.262	-0.262	0.000	0.000	0.000	0.000
61	A	60	LYS	1	0.799	0.890	28.522	11.060	11.060	0.000	0.000	0.000	0.000
62	A	61	THR	0	-0.003	-0.027	28.885	-0.359	-0.359	0.000	0.000	0.000	0.000
63	A	62	GLY	0	0.075	0.017	24.821	-0.237	-0.237	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.052	-0.036	24.453	-0.368	-0.368	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.865	-0.908	26.352	-10.206	-10.206	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.001	0.005	23.543	-0.102	-0.102	0.000	0.000	0.000	0.000
67	A	66	ALA	0	-0.009	-0.015	21.946	-0.472	-0.472	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.844	-0.891	22.830	-10.868	-10.868	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.900	-0.938	25.361	-11.177	-11.177	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.012	0.001	19.224	-0.132	-0.132	0.000	0.000	0.000	0.000
71	A	70	LYS	1	0.856	0.943	20.010	12.126	12.126	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.962	-0.979	20.842	-13.762	-13.762	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.043	-0.024	17.271	-0.758	-0.758	0.000	0.000	0.000	0.000
74	A	73	GLY	0	-0.011	-0.011	13.890	-0.142	-0.142	0.000	0.000	0.000	0.000
75	A	74	CYS	0	-0.090	-0.026	12.691	-1.456	-1.456	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.842	0.906	9.356	29.024	29.024	0.000	0.000	0.000	0.000
77	A	76	ILE	0	0.039	0.024	13.961	-0.489	-0.489	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.022	-0.016	13.855	0.153	0.153	0.000	0.000	0.000	0.000
79	A	78	ILE	0	-0.012	-0.009	17.907	0.309	0.309	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.004	0.005	21.273	-0.278	-0.278	0.000	0.000	0.000	0.000
81	A	80	THR	0	-0.003	-0.018	23.068	0.516	0.516	0.000	0.000	0.000	0.000
82	A	81	THR	0	0.045	0.014	26.819	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	82	PHE	0	0.037	0.010	29.842	0.249	0.249	0.000	0.000	0.000	0.000
84	A	83	ALA	0	0.096	0.076	29.734	-0.243	-0.243	0.000	0.000	0.000	0.000
85	A	84	ARG	1	0.783	0.872	30.770	10.230	10.230	0.000	0.000	0.000	0.000
86	A	85	PRO	0	0.070	0.035	31.686	-0.228	-0.228	0.000	0.000	0.000	0.000
87	A	86	GLY	0	-0.011	-0.014	32.025	-0.178	-0.178	0.000	0.000	0.000	0.000
88	A	87	TYR	0	0.005	-0.007	30.460	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	88	PHE	0	0.052	0.039	24.717	-0.347	-0.347	0.000	0.000	0.000	0.000
90	A	89	GLN	0	0.013	0.004	27.490	-0.323	-0.323	0.000	0.000	0.000	0.000
91	A	90	ARG	1	0.798	0.861	29.009	10.068	10.068	0.000	0.000	0.000	0.000
92	A	91	ALA	0	0.058	0.030	24.452	-0.198	-0.198	0.000	0.000	0.000	0.000
93	A	92	ILE	0	-0.020	-0.007	24.238	-0.473	-0.473	0.000	0.000	0.000	0.000
94	A	93	LYS	1	0.864	0.932	24.924	9.874	9.874	0.000	0.000	0.000	0.000
95	A	94	ALA	0	0.044	0.031	24.397	-0.077	-0.077	0.000	0.000	0.000	0.000
96	A	95	GLY	0	-0.038	-0.016	21.589	-0.261	-0.261	0.000	0.000	0.000	0.000
97	A	96	VAL	0	-0.027	-0.005	19.728	-0.823	-0.823	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.802	0.912	15.356	19.305	19.305	0.000	0.000	0.000	0.000
99	A	98	GLY	0	0.035	0.017	17.791	-0.208	-0.208	0.000	0.000	0.000	0.000
100	A	99	TYR	0	-0.018	-0.022	18.516	0.496	0.496	0.000	0.000	0.000	0.000
101	A	100	LEU	0	0.041	0.015	17.977	0.225	0.225	0.000	0.000	0.000	0.000
102	A	101	LEU	0	0.018	0.010	22.360	0.291	0.291	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.740	0.854	24.364	11.556	11.556	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.894	-0.942	26.150	-11.230	-11.230	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.030	-0.038	22.678	0.104	0.104	0.000	0.000	0.000	0.000
106	A	105	PRO	0	-0.002	-0.001	21.960	-0.195	-0.195	0.000	0.000	0.000	0.000
107	A	106	SER	0	-0.010	-0.013	20.273	-0.556	-0.556	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-0.843	-0.901	15.994	-20.282	-20.282	0.000	0.000	0.000	0.000
109	A	108	GLU	-1	-0.871	-0.954	16.054	-18.244	-18.244	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.038	-0.014	15.889	-0.630	-0.630	0.000	0.000	0.000	0.000
111	A	110	ALA	0	0.048	0.023	12.155	-1.219	-1.219	0.000	0.000	0.000	0.000
112	A	111	ASN	0	-0.005	-0.019	11.414	-4.230	-4.230	0.000	0.000	0.000	0.000
113	A	112	ALA	0	-0.009	0.005	12.762	-0.806	-0.806	0.000	0.000	0.000	0.000
114	A	113	ILE	0	0.010	0.004	9.173	-0.610	-0.610	0.000	0.000	0.000	0.000
115	A	114	ARG	1	0.807	0.887	7.030	30.050	30.050	0.000	0.000	0.000	0.000
116	A	115	SER	0	-0.057	-0.042	8.964	-0.860	-0.860	0.000	0.000	0.000	0.000
117	A	116	VAL	0	-0.033	-0.023	11.821	0.777	0.777	0.000	0.000	0.000	0.000
118	A	117	MET	0	0.056	0.055	5.847	2.960	2.960	0.000	0.000	0.000	0.000
119	A	118	ASN	0	-0.041	0.003	8.173	-1.480	-1.480	0.000	0.000	0.000	0.000
120	A	119	GLY	0	0.014	-0.004	10.321	2.477	2.477	0.000	0.000	0.000	0.000
121	A	120	LYS	1	0.847	0.928	13.340	23.427	23.427	0.000	0.000	0.000	0.000
122	A	121	ARG	1	0.919	0.955	15.801	13.689	13.689	0.000	0.000	0.000	0.000
123	A	122	ILE	0	0.007	0.006	15.377	0.124	0.124	0.000	0.000	0.000	0.000
124	A	123	TYR	0	-0.018	-0.018	18.735	0.179	0.179	0.000	0.000	0.000	0.000
125	A	124	ALA	0	0.084	0.042	22.272	-0.133	-0.133	0.000	0.000	0.000	0.000
126	A	125	PRO	0	-0.018	-0.006	22.417	0.464	0.464	0.000	0.000	0.000	0.000
127	A	126	GLU	-1	-0.765	-0.874	24.853	-12.599	-12.599	0.000	0.000	0.000	0.000
128	A	127	LEU	0	-0.090	-0.042	25.246	0.354	0.354	0.000	0.000	0.000	0.000
129	A	128	MET	0	-0.164	-0.073	27.765	0.329	0.329	0.000	0.000	0.000	0.000
130	A	129	GLU	-2	-1.899	-1.931	30.933	-18.533	-18.533	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)