FMO DATABASE

FMODB ID: NL82Q

Calculation Name: 2J0S-D-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphoaminophosphonic acid-adenylate ester | magnesium ion

Ligand 3-letter code: ANP | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2J0S

Chain ID: D

ChEMBL ID:

UniProt ID: O15234

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	89
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-627744.355018
FMO2-HF: Nuclear repulsion	591795.761291
FMO2-HF: Total energy	-35948.593727
FMO2-MP2: Total energy	-36053.173556

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:66:PRO)

Summations of interaction energy for fragment #1(A:66:PRO)

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.
-173.356	-159.551	16.775	-10.374	-20.2	-0.116

Interaction energy analysis for fragmet #1(A:66:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / q_NPA : 0.930

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	68	ARG	1	0.826	0.918	3.208	26.281	28.482	0.090	-1.057	-1.234	-0.004
4	A	69	SER	0	0.010	0.008	5.042	2.478	2.506	-0.001	-0.002	-0.024	0.000
8	A	73	TRP	0	-0.103	-0.056	2.356	-8.265	-6.867	2.000	-0.899	-2.499	-0.007
10	A	75	LEU	0	-0.011	0.003	4.973	-7.155	-6.997	-0.001	-0.007	-0.149	0.000
59	A	124	TYR	0	-0.010	-0.012	2.237	-11.225	-9.762	3.229	-1.246	-3.446	-0.017
83	A	148	TRP	0	-0.008	-0.031	2.320	-23.161	-17.592	7.495	-3.706	-9.357	-0.054
84	A	149	CYS	0	-0.030	0.000	4.232	3.525	3.592	-0.001	-0.021	-0.044	0.000
85	A	150	PHE	0	0.006	0.010	4.165	3.227	3.474	-0.001	-0.074	-0.171	0.000
86	A	151	VAL	0	0.003	-0.012	2.275	-24.180	-21.839	3.962	-3.309	-2.994	-0.034
87	A	152	ARG	1	0.870	0.939	3.710	54.608	54.941	0.003	-0.053	-0.282	0.000
5	A	70	VAL	0	-0.014	-0.024	7.836	0.139	0.139	0.000	0.000	0.000	0.000
6	A	71	GLU	-1	-0.932	-0.966	11.053	-16.962	-16.962	0.000	0.000	0.000	0.000
7	A	72	GLY	0	0.033	0.017	8.932	1.221	1.221	0.000	0.000	0.000	0.000
9	A	74	ILE	0	0.033	0.019	4.990	1.878	1.878	0.000	0.000	0.000	0.000
11	A	76	PHE	0	-0.029	-0.033	7.060	3.371	3.371	0.000	0.000	0.000	0.000
12	A	77	VAL	0	0.033	0.025	9.395	-0.831	-0.831	0.000	0.000	0.000	0.000
13	A	78	THR	0	-0.047	-0.036	12.503	1.326	1.326	0.000	0.000	0.000	0.000
14	A	79	GLY	0	0.049	0.028	15.529	-0.102	-0.102	0.000	0.000	0.000	0.000
15	A	80	VAL	0	-0.020	-0.005	17.154	0.302	0.302	0.000	0.000	0.000	0.000
16	A	81	HIS	0	0.055	0.019	19.790	0.160	0.160	0.000	0.000	0.000	0.000
17	A	82	GLU	-1	-0.940	-0.976	23.522	-10.715	-10.715	0.000	0.000	0.000	0.000
18	A	83	GLU	-1	-0.924	-0.978	25.497	-10.171	-10.171	0.000	0.000	0.000	0.000
19	A	84	ALA	0	-0.012	0.005	22.498	0.128	0.128	0.000	0.000	0.000	0.000
20	A	85	THR	0	-0.022	-0.050	24.300	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	86	GLU	-1	-0.906	-0.989	19.999	-14.794	-14.794	0.000	0.000	0.000	0.000
22	A	87	GLU	-1	-0.898	-0.948	21.172	-12.597	-12.597	0.000	0.000	0.000	0.000
23	A	88	ASP	-1	-0.826	-0.878	22.485	-12.278	-12.278	0.000	0.000	0.000	0.000
24	A	89	ILE	0	-0.033	-0.017	16.372	-0.567	-0.567	0.000	0.000	0.000	0.000
25	A	90	HIS	1	0.897	0.948	17.985	13.737	13.737	0.000	0.000	0.000	0.000
26	A	91	ASP	-1	-0.887	-0.962	18.896	-13.087	-13.087	0.000	0.000	0.000	0.000
27	A	92	LYS	1	0.816	0.922	17.711	14.284	14.284	0.000	0.000	0.000	0.000
28	A	93	PHE	0	0.033	0.001	11.565	-0.749	-0.749	0.000	0.000	0.000	0.000
29	A	94	ALA	0	0.010	0.018	14.894	-1.017	-1.017	0.000	0.000	0.000	0.000
30	A	95	GLU	-1	-0.952	-0.967	17.009	-15.042	-15.042	0.000	0.000	0.000	0.000
31	A	96	TYR	0	-0.069	-0.026	12.422	-0.452	-0.452	0.000	0.000	0.000	0.000
32	A	97	GLY	0	-0.023	-0.029	13.041	-1.361	-1.361	0.000	0.000	0.000	0.000
33	A	98	GLU	-1	-0.890	-0.929	14.350	-14.735	-14.735	0.000	0.000	0.000	0.000
34	A	99	ILE	0	-0.068	-0.037	13.927	-1.212	-1.212	0.000	0.000	0.000	0.000
35	A	100	LYS	1	0.794	0.888	12.520	20.944	20.944	0.000	0.000	0.000	0.000
36	A	101	ASN	0	0.016	-0.005	13.356	1.635	1.635	0.000	0.000	0.000	0.000
37	A	102	ILE	0	0.055	0.034	13.855	-1.343	-1.343	0.000	0.000	0.000	0.000
38	A	103	HIS	0	-0.082	-0.030	15.122	0.704	0.704	0.000	0.000	0.000	0.000
39	A	104	LEU	0	0.053	0.060	16.264	-0.899	-0.899	0.000	0.000	0.000	0.000
40	A	105	ASN	0	-0.005	-0.010	17.662	0.931	0.931	0.000	0.000	0.000	0.000
41	A	106	LEU	0	0.057	0.041	20.226	0.090	0.090	0.000	0.000	0.000	0.000
42	A	107	ASP	-1	-0.807	-0.889	23.804	-11.391	-11.391	0.000	0.000	0.000	0.000
43	A	108	ARG	1	0.895	0.935	24.938	11.749	11.749	0.000	0.000	0.000	0.000
44	A	109	ARG	1	0.878	0.948	27.729	9.792	9.792	0.000	0.000	0.000	0.000
45	A	110	THR	0	-0.037	-0.049	28.936	0.270	0.270	0.000	0.000	0.000	0.000
46	A	111	GLY	0	-0.019	0.008	28.694	0.237	0.237	0.000	0.000	0.000	0.000
47	A	112	TYR	0	0.050	0.046	27.549	0.016	0.016	0.000	0.000	0.000	0.000
48	A	113	LEU	0	-0.004	-0.001	21.096	-0.289	-0.289	0.000	0.000	0.000	0.000
49	A	114	LYS	1	0.780	0.869	20.749	12.633	12.633	0.000	0.000	0.000	0.000
50	A	115	GLY	0	0.051	0.030	20.373	-0.156	-0.156	0.000	0.000	0.000	0.000
51	A	116	TYR	0	-0.070	-0.030	14.909	-0.449	-0.449	0.000	0.000	0.000	0.000
52	A	117	THR	0	-0.028	-0.029	14.248	0.810	0.810	0.000	0.000	0.000	0.000
53	A	118	LEU	0	-0.027	-0.011	10.567	-1.434	-1.434	0.000	0.000	0.000	0.000
54	A	119	VAL	0	0.049	0.028	10.405	1.579	1.579	0.000	0.000	0.000	0.000
55	A	120	GLU	-1	-0.924	-0.961	8.787	-28.380	-28.380	0.000	0.000	0.000	0.000
56	A	121	TYR	0	0.043	0.010	8.806	1.124	1.124	0.000	0.000	0.000	0.000
57	A	122	GLU	-1	-0.792	-0.878	9.417	-22.981	-22.981	0.000	0.000	0.000	0.000
58	A	123	THR	0	-0.085	-0.079	9.041	-2.376	-2.376	0.000	0.000	0.000	0.000
60	A	125	LYS	1	0.967	0.974	5.791	19.202	19.202	0.000	0.000	0.000	0.000
61	A	126	GLU	-1	-0.739	-0.833	8.624	-22.285	-22.285	0.000	0.000	0.000	0.000
62	A	127	ALA	0	0.040	0.025	5.330	0.252	0.252	0.000	0.000	0.000	0.000
63	A	128	GLN	0	-0.079	-0.057	5.438	-1.874	-1.874	0.000	0.000	0.000	0.000
64	A	129	ALA	0	-0.017	-0.007	6.641	1.570	1.570	0.000	0.000	0.000	0.000
65	A	130	ALA	0	0.053	0.030	9.650	1.340	1.340	0.000	0.000	0.000	0.000
66	A	131	MET	0	-0.037	-0.022	5.840	-0.965	-0.965	0.000	0.000	0.000	0.000
67	A	132	GLU	-1	-0.934	-0.976	8.847	-28.201	-28.201	0.000	0.000	0.000	0.000
68	A	133	GLY	0	-0.015	0.011	11.318	1.632	1.632	0.000	0.000	0.000	0.000
69	A	134	LEU	0	-0.009	-0.025	13.049	1.514	1.514	0.000	0.000	0.000	0.000
70	A	135	ASN	0	-0.008	0.007	11.517	1.494	1.494	0.000	0.000	0.000	0.000
71	A	136	GLY	0	-0.019	-0.007	13.659	0.599	0.599	0.000	0.000	0.000	0.000
72	A	137	GLN	0	-0.055	-0.010	17.021	1.967	1.967	0.000	0.000	0.000	0.000
73	A	138	ASP	-1	-0.880	-0.950	19.057	-12.856	-12.856	0.000	0.000	0.000	0.000
74	A	139	LEU	0	-0.031	-0.023	19.779	0.078	0.078	0.000	0.000	0.000	0.000
75	A	140	MET	0	-0.039	-0.004	22.225	-0.225	-0.225	0.000	0.000	0.000	0.000
76	A	141	GLY	0	-0.013	-0.001	25.435	0.519	0.519	0.000	0.000	0.000	0.000
77	A	142	GLN	0	-0.060	-0.031	22.533	0.095	0.095	0.000	0.000	0.000	0.000
78	A	143	PRO	0	0.007	0.020	19.553	-0.208	-0.208	0.000	0.000	0.000	0.000
79	A	144	ILE	0	0.004	0.010	15.352	-0.192	-0.192	0.000	0.000	0.000	0.000
80	A	145	SER	0	-0.019	-0.007	13.893	-0.171	-0.171	0.000	0.000	0.000	0.000
81	A	146	VAL	0	-0.044	-0.026	9.529	-0.156	-0.156	0.000	0.000	0.000	0.000
82	A	147	ASP	-1	-0.859	-0.923	7.613	-30.861	-30.861	0.000	0.000	0.000	0.000
88	A	153	GLY	0	0.016	0.011	6.554	1.028	1.028	0.000	0.000	0.000	0.000
89	A	154	PRO	-1	-0.934	-0.958	9.733	-25.462	-25.462	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:66:PRO)