FMO DATABASE

FMODB ID: JVJL9

Calculation Name: 5IZN-H-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5IZN

Chain ID: H

ChEMBL ID:

UniProt ID: Q8D8W6

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	92
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-637021.626255
FMO2-HF: Nuclear repulsion	601147.883627
FMO2-HF: Total energy	-35873.742628
FMO2-MP2: Total energy	-35978.622726

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:1:MET)

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

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.
-157.165	-145.253	19.47	-9.715	-21.666	-0.094

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.791 / q_NPA : 0.915

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

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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	3	PHE	0	0.054	0.037	2.416	-2.957	-0.392	3.375	-1.721	-4.219	-0.012
49	A	49	GLN	0	-0.018	-0.010	2.350	-16.205	-13.766	3.137	-2.044	-3.532	-0.032
50	A	50	MET	0	-0.053	-0.014	3.208	-2.753	-1.642	0.072	-0.535	-0.649	-0.005
52	A	52	LYS	1	0.820	0.922	2.327	53.621	54.517	1.349	-0.559	-1.686	0.002
53	A	53	PRO	0	0.041	0.004	4.244	-1.706	-1.491	-0.001	-0.025	-0.189	0.000
54	A	54	GLU	-1	-0.782	-0.903	2.447	-81.013	-76.238	3.159	-3.329	-4.604	-0.044
55	A	55	PHE	0	0.000	-0.014	2.636	-2.689	-3.264	6.729	-2.183	-3.971	0.003
56	A	56	TYR	0	-0.055	-0.057	3.851	1.841	0.816	0.036	1.267	-0.277	-0.001
59	A	59	ILE	0	-0.026	0.013	2.563	-10.563	-9.366	1.615	-0.520	-2.292	-0.005
60	A	60	THR	0	-0.031	-0.020	4.372	4.790	5.104	-0.001	-0.066	-0.247	0.000
4	A	4	GLU	-1	-0.929	-0.956	6.000	-23.581	-23.581	0.000	0.000	0.000	0.000
5	A	5	ALA	0	-0.026	-0.017	9.831	1.011	1.011	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.002	0.003	11.564	1.044	1.044	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.061	0.024	15.294	0.370	0.370	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.813	0.914	17.689	14.448	14.448	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.047	0.024	20.251	0.268	0.268	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.760	-0.833	23.305	-11.032	-11.032	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.037	0.009	22.742	-0.530	-0.530	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.049	0.027	25.394	0.412	0.412	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.962	0.959	25.673	9.963	9.963	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.008	-0.009	26.778	-0.132	-0.132	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.076	0.046	23.655	-0.110	-0.110	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.006	0.009	21.971	-0.554	-0.554	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.919	0.958	22.286	9.834	9.834	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.821	0.869	23.424	11.110	11.110	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.029	0.022	17.765	-0.150	-0.150	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.981	0.990	19.108	11.558	11.558	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.080	-0.047	20.750	0.061	0.061	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.006	0.020	18.778	0.046	0.046	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.018	0.019	16.644	-0.765	-0.765	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.037	-0.022	14.469	-0.750	-0.750	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.030	-0.009	10.747	1.252	1.252	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.059	-0.035	14.936	-0.601	-0.601	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.049	0.024	12.975	-0.181	-0.181	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.026	-0.009	14.963	0.662	0.662	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.018	0.018	12.099	-0.723	-0.723	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.007	-0.007	14.652	0.927	0.927	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.080	0.047	16.183	-0.809	-0.809	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.012	0.010	18.360	-0.555	-0.555	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.938	-0.968	19.811	-12.459	-12.459	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.007	0.013	19.510	0.532	0.532	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.036	0.020	20.962	-0.178	-0.178	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.005	-0.005	19.245	-0.729	-0.729	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.000	0.012	16.812	0.583	0.583	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.008	0.003	16.889	-0.638	-0.638	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.007	-0.007	12.570	0.195	0.195	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.034	-0.020	14.828	0.827	0.827	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.054	0.039	8.379	-0.986	-0.986	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.026	0.004	10.354	1.031	1.031	0.000	0.000	0.000	0.000
43	A	43	HIS	0	0.013	-0.015	10.325	-0.916	-0.916	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.832	-0.909	11.062	-18.559	-18.559	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.867	-0.946	6.627	-36.414	-36.414	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.005	0.008	5.653	-2.838	-2.838	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.044	-0.031	6.753	-0.567	-0.567	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.030	-0.021	7.863	1.277	1.277	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.889	-0.924	5.874	-20.767	-20.767	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-1.005	-0.971	6.932	-28.038	-28.038	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.015	-0.037	6.189	3.296	3.296	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.018	0.006	5.672	-4.241	-4.241	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.013	-0.006	7.926	1.796	1.796	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.051	-0.030	10.542	1.096	1.096	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.033	0.019	13.396	1.444	1.444	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.013	0.003	14.718	1.027	1.027	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.916	-0.952	14.046	-19.396	-19.396	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.843	-0.913	8.555	-37.096	-37.096	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.006	-0.002	10.919	0.628	0.628	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.962	0.981	7.936	27.361	27.361	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.003	-0.001	7.712	3.232	3.232	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.951	0.984	8.057	19.773	19.773	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.032	-0.005	7.099	1.460	1.460	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.077	-0.032	9.761	0.038	0.038	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.839	-0.923	13.535	-14.645	-14.645	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.016	-0.030	11.842	-0.755	-0.755	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.011	0.017	14.838	0.616	0.616	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.987	0.979	13.391	15.929	15.929	0.000	0.000	0.000	0.000
78	A	78	HIS	0	-0.019	-0.001	18.250	0.595	0.595	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.014	-0.010	21.399	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.012	-0.004	23.759	0.269	0.269	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.923	0.979	21.100	11.439	11.439	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.036	0.012	17.227	-0.262	-0.262	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.812	0.902	15.458	15.893	15.893	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.019	0.004	12.591	0.643	0.643	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.962	-0.986	15.927	-12.946	-12.946	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.050	-0.039	16.603	0.196	0.196	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.045	-0.008	8.780	-0.333	-0.333	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.838	-0.906	13.987	-15.604	-15.604	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.006	-0.012	7.508	-1.138	-1.138	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.013	0.016	12.193	1.074	1.074	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.797	0.859	12.348	15.469	15.469	0.000	0.000	0.000	0.000
92	A	92	ILE	-1	-0.967	-0.965	9.699	-20.213	-20.213	0.000	0.000	0.000	0.000

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