FMO DATABASE

FMODB ID: KV8V3

Calculation Name: 2JNU-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2JNU

Chain ID: A

ChEMBL ID:

UniProt ID: O43566

Base Structure: SolutionNMR

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	136
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1231406.813477
FMO2-HF: Nuclear repulsion	1175652.370568
FMO2-HF: Total energy	-55754.442909
FMO2-MP2: Total energy	-55916.7607

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:SER)

Summations of interaction energy for fragment #1(A:1: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.
-112.821	-108.595	1.203	-2.072	-3.357	-0.018

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / q_NPA : 0.896

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	3	THR	0	0.015	0.016	2.477	-1.788	2.248	1.203	-2.052	-3.188	-0.018
4	A	4	GLU	-1	-0.915	-0.940	4.289	-25.144	-24.954	0.000	-0.020	-0.169	0.000
5	A	5	GLU	-1	-0.888	-0.927	5.715	-33.830	-33.830	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.020	0.009	8.228	2.139	2.139	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.062	0.031	10.871	0.589	0.589	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.077	0.045	14.312	-0.799	-0.799	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.017	0.022	14.201	0.264	0.264	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.003	-0.023	11.516	-1.006	-1.006	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.076	-0.034	13.026	0.059	0.059	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.018	0.025	16.254	0.398	0.398	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.040	0.001	9.383	-0.315	-0.315	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.050	-0.038	11.979	-1.175	-1.175	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.011	0.017	14.047	0.291	0.291	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.877	-0.954	12.919	-22.720	-22.720	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.889	0.941	12.159	23.393	23.393	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.077	-0.033	14.965	0.613	0.613	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.062	-0.028	18.364	0.771	0.771	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.013	0.001	16.035	0.850	0.850	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.753	-0.880	16.801	-17.132	-17.132	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.017	-0.013	18.646	0.799	0.799	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.022	-0.003	20.236	0.796	0.796	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.039	0.007	20.209	0.586	0.586	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.048	0.014	21.166	0.890	0.890	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.033	0.005	23.538	0.713	0.713	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.022	-0.010	23.467	0.741	0.741	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.007	-0.002	24.016	0.440	0.440	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.002	-0.030	26.069	0.520	0.520	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.846	-0.879	28.823	-9.285	-9.285	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.047	-0.025	28.129	0.506	0.506	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.051	-0.009	28.835	0.344	0.344	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.831	0.863	31.722	9.880	9.880	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.787	0.912	33.816	9.701	9.701	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.845	-0.939	34.652	-9.062	-9.062	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.033	-0.001	37.099	0.117	0.117	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.021	0.018	33.586	0.128	0.128	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.010	-0.020	32.257	-0.316	-0.316	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.799	-0.891	32.342	-9.846	-9.846	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.004	-0.021	29.047	-0.543	-0.543	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.075	0.019	26.337	-0.221	-0.221	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.066	-0.022	28.522	-0.284	-0.284	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.048	0.028	30.918	0.029	0.029	0.000	0.000	0.000	0.000
44	A	44	TRP	0	0.011	0.000	21.763	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.948	0.972	26.482	11.878	11.878	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.007	0.009	28.343	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	CYS	0	-0.048	-0.025	28.469	0.232	0.232	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.976	-0.982	24.209	-12.446	-12.446	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.888	0.926	26.840	9.644	9.644	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.023	-0.017	29.882	0.269	0.269	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.005	-0.006	23.488	0.118	0.118	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.055	-0.010	27.613	0.080	0.080	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.012	0.005	28.510	0.152	0.152	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.007	-0.013	31.034	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.026	-0.001	32.137	0.297	0.297	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.026	-0.020	34.080	0.176	0.176	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.868	-0.916	36.120	-8.056	-8.056	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.036	0.006	37.944	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.032	-0.002	39.634	0.165	0.165	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.035	0.008	36.477	0.267	0.267	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.013	-0.001	33.830	-0.064	-0.064	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.047	0.013	37.655	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.042	-0.022	40.382	0.120	0.120	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.796	-0.890	34.489	-9.042	-9.042	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.019	0.012	37.526	-0.078	-0.078	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.880	0.931	38.436	7.322	7.322	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.068	-0.035	38.349	0.314	0.314	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.012	0.004	33.753	0.044	0.044	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.015	0.001	37.436	0.025	0.025	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.012	-0.014	40.316	0.087	0.087	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.842	-0.883	38.075	-7.967	-7.967	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.015	0.002	34.848	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.023	-0.012	35.569	0.035	0.035	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.011	0.018	39.571	0.188	0.188	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.002	-0.011	43.129	-0.107	-0.107	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.064	-0.042	45.803	0.173	0.173	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.028	0.009	41.020	0.028	0.028	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.006	0.007	42.278	0.096	0.096	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.046	-0.044	37.177	-0.066	-0.066	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.028	-0.022	37.912	-0.232	-0.232	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.011	0.020	33.830	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.030	-0.016	34.561	0.360	0.360	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.004	-0.002	32.799	-0.353	-0.353	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.872	-0.938	34.910	-8.753	-8.753	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.802	0.883	37.350	8.268	8.268	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.050	-0.018	40.352	0.184	0.184	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.022	-0.013	38.721	0.182	0.182	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.009	0.012	35.827	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.032	0.016	36.343	0.168	0.168	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.008	0.003	40.513	0.213	0.213	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.951	-0.993	42.408	-6.755	-6.755	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.882	-0.940	40.237	-7.919	-7.919	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.030	-0.019	37.112	-0.087	-0.087	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.059	-0.036	39.984	-0.122	-0.122	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.022	0.006	42.772	0.074	0.074	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.884	-0.937	39.468	-8.088	-8.088	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.020	0.011	38.317	-0.255	-0.255	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.919	0.929	34.785	8.809	8.809	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.017	0.012	30.298	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.880	-0.930	28.686	-11.497	-11.497	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.015	0.005	30.655	-0.210	-0.210	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.001	-0.008	31.106	0.045	0.045	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.885	0.945	25.122	11.711	11.711	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.027	0.012	27.260	-0.382	-0.382	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.077	0.032	28.842	-0.233	-0.233	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.031	0.012	24.937	0.242	0.242	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.017	-0.023	21.582	-0.388	-0.388	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.013	0.028	25.439	-0.483	-0.483	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.006	-0.002	27.489	-0.058	-0.058	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.018	-0.010	18.331	-0.168	-0.168	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.061	-0.069	22.387	-0.778	-0.778	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.005	0.031	24.498	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.008	0.003	24.000	0.023	0.023	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.905	0.968	18.423	15.425	15.425	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.071	-0.039	21.922	-0.648	-0.648	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.860	-0.916	24.396	-10.788	-10.788	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.009	-0.018	27.301	-0.147	-0.147	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.019	-0.027	17.104	0.070	0.070	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.021	0.008	23.560	-0.215	-0.215	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.956	0.970	24.488	10.011	10.011	0.000	0.000	0.000	0.000
121	A	121	PHE	0	0.033	0.028	22.033	0.174	0.174	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.026	-0.017	20.042	0.034	0.034	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.882	0.952	22.885	12.391	12.391	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.055	-0.019	26.076	0.645	0.645	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.035	-0.032	26.732	-0.294	-0.294	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.010	0.004	27.400	-0.281	-0.281	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.027	-0.027	17.371	-0.272	-0.272	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.912	0.945	23.046	10.407	10.407	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.752	-0.868	24.463	-11.004	-11.004	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.071	-0.026	22.408	0.183	0.183	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.096	-0.046	17.865	-0.809	-0.809	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.036	-0.012	20.987	-0.464	-0.464	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.068	-0.045	23.562	0.407	0.407	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.850	-0.919	24.634	-12.222	-12.222	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.094	-0.049	25.041	0.296	0.296	0.000	0.000	0.000	0.000
136	A	136	GLU	-2	-1.913	-1.948	23.232	-25.029	-25.029	0.000	0.000	0.000	0.000

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