FMO DATABASE

FMODB ID: LR4Z9

Calculation Name: 1J2O-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1J2O

Chain ID: A

ChEMBL ID:

UniProt ID: P70662

Base Structure: SolutionNMR

Registration Date: 2025-10-11

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	114
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-827928.133112
FMO2-HF: Nuclear repulsion	781597.681724
FMO2-HF: Total energy	-46330.451387
FMO2-MP2: Total energy	-46458.265655

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:GLY)

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

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.
-316.797	-315.828	24.205	-15.008	-10.168	-0.173

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.827 / q_NPA : 0.902

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	LEU	0	-0.014	0.013	2.557	1.479	2.733	0.200	-0.516	-0.938	-0.002
12	A	12	ASN	0	0.007	-0.014	4.580	-1.155	-1.150	-0.001	-0.029	0.025	0.000
14	A	14	GLY	0	0.027	0.019	3.580	-4.202	-4.139	0.000	-0.045	-0.018	0.000
15	A	15	ASP	-1	-0.795	-0.891	4.239	-35.788	-35.645	-0.001	-0.020	-0.122	0.000
104	A	104	GLN	0	-0.097	-0.051	2.729	3.288	4.649	0.325	-0.807	-0.879	-0.009
113	A	113	ASP	-1	-0.841	-0.924	3.894	-56.576	-56.392	-0.001	-0.052	-0.132	0.000
114	A	114	GLU	-2	-1.754	-1.841	1.802	-195.086	-197.127	23.683	-13.539	-8.104	-0.162
4	A	4	LEU	0	-0.003	0.011	5.974	7.112	7.112	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.001	-0.020	9.048	-1.719	-1.719	0.000	0.000	0.000	0.000
6	A	6	CYS	-1	-0.850	-0.767	11.472	-19.981	-19.981	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.004	-0.009	13.612	0.415	0.415	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.002	-0.019	16.596	1.155	1.155	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.040	-0.080	13.834	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.021	0.003	13.923	0.072	0.072	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.064	-0.026	8.914	0.917	0.917	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.067	-0.025	7.653	2.650	2.650	0.000	0.000	0.000	0.000
16	A	16	ARG	1	1.030	1.030	7.186	22.619	22.619	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.076	-0.055	8.910	2.639	2.639	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.034	-0.014	10.662	-0.589	-0.589	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.005	0.012	12.678	1.638	1.638	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.957	0.959	15.077	19.163	19.163	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.015	-0.006	17.771	0.549	0.549	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.059	-0.018	21.393	0.562	0.562	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.941	-0.962	21.060	-13.905	-13.905	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.061	0.045	17.146	-0.400	-0.400	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.007	-0.014	12.710	0.713	0.713	0.000	0.000	0.000	0.000
26	A	26	TRP	0	0.034	-0.013	14.475	0.943	0.943	0.000	0.000	0.000	0.000
27	A	27	HIS	1	0.848	0.859	9.424	27.369	27.369	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.860	-0.930	13.619	-19.605	-19.605	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.855	-0.910	15.796	-15.275	-15.275	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.015	0.001	15.919	0.360	0.360	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.035	0.007	17.929	0.889	0.889	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.023	0.018	19.847	0.714	0.714	0.000	0.000	0.000	0.000
33	A	33	CYS	0	-0.106	-0.042	23.094	0.277	0.277	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.912	-0.955	26.278	-11.687	-11.687	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.018	-0.008	28.671	0.134	0.134	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.064	-0.072	31.462	0.208	0.208	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.022	0.024	29.271	0.136	0.136	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.034	0.002	29.106	-0.208	-0.208	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.861	0.880	19.165	14.952	14.952	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.047	-0.034	23.343	-0.153	-0.153	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.068	0.030	26.213	0.422	0.422	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.848	-0.890	20.592	-15.102	-15.102	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.003	-0.004	23.583	-0.326	-0.326	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.004	-0.012	23.897	0.301	0.301	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.751	0.855	24.623	10.252	10.252	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.831	0.914	27.761	10.545	10.545	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.016	-0.002	24.070	-0.446	-0.446	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.057	0.036	28.025	0.507	0.507	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.003	0.006	25.998	-0.275	-0.275	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.941	0.969	29.145	9.514	9.514	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.002	-0.012	29.408	-0.296	-0.296	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.082	0.058	27.516	-0.237	-0.237	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.879	0.935	27.630	9.980	9.980	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.917	0.969	22.801	13.272	13.272	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.029	-0.010	26.380	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	56	CYS	0	-0.061	-0.003	29.654	-0.235	-0.235	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.939	0.977	31.075	8.824	8.824	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.859	0.910	33.979	9.149	9.149	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.672	-0.829	31.101	-10.046	-10.046	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.021	-0.029	34.519	0.205	0.205	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.027	-0.019	36.263	0.219	0.219	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.876	0.911	36.683	8.646	8.646	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.049	-0.007	36.048	0.132	0.132	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.020	-0.008	39.979	0.158	0.158	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.040	-0.025	41.192	-0.067	-0.067	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.087	-0.045	42.220	0.169	0.169	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.004	0.008	42.245	0.101	0.101	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.011	0.003	42.279	0.129	0.129	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.065	-0.030	42.867	0.159	0.159	0.000	0.000	0.000	0.000
70	A	70	MET	0	0.030	0.004	41.893	-0.156	-0.156	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.030	0.020	41.976	-0.123	-0.123	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.006	-0.007	38.989	-0.046	-0.046	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.049	0.005	40.528	0.080	0.080	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.061	-0.050	41.513	0.015	0.015	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.907	-0.954	44.420	-6.523	-6.523	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.014	-0.007	46.060	0.075	0.075	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.019	-0.010	48.901	0.050	0.050	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.026	0.006	46.596	-0.115	-0.115	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.009	-0.009	46.172	0.091	0.091	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.036	-0.008	44.069	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.904	-0.949	41.910	-7.884	-7.884	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.010	-0.005	36.675	-0.082	-0.082	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.047	-0.027	37.350	0.029	0.029	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.068	-0.027	38.978	0.053	0.053	0.000	0.000	0.000	0.000
85	A	85	MET	0	0.013	0.014	41.839	0.093	0.093	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.023	0.013	44.088	0.159	0.159	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.000	0.009	44.606	0.070	0.070	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.820	-0.883	39.785	-7.929	-7.929	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.013	0.003	39.202	-0.207	-0.207	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.096	0.049	35.626	-0.148	-0.148	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.821	-0.918	31.491	-9.900	-9.900	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.831	-0.874	33.397	-8.974	-8.974	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.881	-0.956	32.501	-9.790	-9.790	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.785	-0.900	30.156	-10.413	-10.413	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.841	0.912	24.282	11.901	11.901	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.010	0.003	25.651	-0.378	-0.378	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.047	0.017	20.356	-0.060	-0.060	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.002	-0.009	20.175	0.038	0.038	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.766	0.867	16.717	16.534	16.534	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.019	0.012	14.644	0.696	0.696	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.870	-0.931	12.846	-22.009	-22.009	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.038	-0.045	5.910	2.417	2.417	0.000	0.000	0.000	0.000
103	A	103	THR	0	0.010	-0.006	8.082	1.450	1.450	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.040	-0.021	6.428	-1.844	-1.844	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.974	-0.987	7.835	-29.769	-29.769	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.011	0.010	7.612	3.138	3.138	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.036	0.024	7.325	3.882	3.882	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.117	-0.066	8.837	5.367	5.367	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.004	0.000	10.510	1.642	1.642	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.137	-0.089	11.486	0.543	0.543	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.859	-0.922	7.141	-38.931	-38.931	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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