FMO DATABASE

FMODB ID: J4RJ9

Calculation Name: 1J3L-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1J3L

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SIP7

Base Structure: X-ray

Registration Date: 2025-10-03

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	164
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1526994.052418
FMO2-HF: Nuclear repulsion	1466990.784743
FMO2-HF: Total energy	-60003.267675
FMO2-MP2: Total energy	-60181.603342

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.
-48.932	-45.661	1.779	-1.833	-3.218	-0.012

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 : 0.799 / q_NPA : 0.885

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	ALA	0	0.046	0.035	3.765	-0.568	1.302	-0.015	-0.903	-0.953	-0.003
4	A	4	ARG	1	0.822	0.908	4.326	32.643	32.886	-0.001	-0.024	-0.218	0.000
30	A	30	ARG	1	0.807	0.864	2.059	48.424	49.582	1.795	-0.906	-2.047	-0.009
5	A	5	THR	0	-0.008	-0.022	7.507	2.642	2.642	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.008	-0.010	8.888	0.911	0.911	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.859	-0.928	6.928	-31.532	-31.532	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.030	-0.024	10.480	1.598	1.598	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.029	0.012	12.655	1.572	1.572	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.969	-0.970	13.515	-18.321	-18.321	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.148	-0.083	13.132	0.946	0.946	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.060	-0.033	15.290	0.803	0.803	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.015	-0.007	18.398	0.080	0.080	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.922	-0.962	20.633	-13.662	-13.662	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.034	-0.015	19.158	0.265	0.265	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.825	-0.912	20.238	-12.325	-12.325	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.015	-0.004	17.693	-0.912	-0.912	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.050	-0.022	18.153	0.828	0.828	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.036	0.025	17.190	-1.021	-1.021	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.002	0.013	13.151	0.923	0.923	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.045	-0.029	16.450	0.328	0.328	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.046	-0.021	17.905	0.767	0.767	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.942	0.968	17.251	12.071	12.071	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.026	0.003	12.747	0.456	0.456	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.026	-0.038	15.714	0.476	0.476	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.020	0.029	15.467	0.617	0.617	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.020	0.011	13.838	-0.480	-0.480	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.787	0.889	9.673	23.673	23.673	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.004	-0.006	7.500	1.359	1.359	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.026	-0.010	8.601	0.116	0.116	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.034	0.017	10.927	0.033	0.033	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.008	-0.002	12.780	0.175	0.175	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.918	0.972	16.193	13.607	13.607	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.009	0.004	19.813	0.065	0.065	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.795	0.890	21.695	11.801	11.801	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.013	-0.034	24.176	-0.290	-0.290	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.013	-0.002	26.800	0.348	0.348	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.813	0.916	28.971	9.300	9.300	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.022	-0.014	30.769	0.275	0.275	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.016	-0.006	33.205	-0.060	-0.060	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.798	-0.865	33.960	-8.201	-8.201	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.769	-0.887	34.681	-8.298	-8.298	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.022	-0.038	30.001	0.031	0.031	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.023	0.000	32.381	-0.205	-0.205	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.021	0.016	32.963	-0.103	-0.103	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.032	0.028	27.233	-0.196	-0.196	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.936	0.966	28.901	9.588	9.588	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.904	0.954	30.589	8.989	8.989	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.043	0.019	27.061	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.006	-0.006	23.944	-0.267	-0.267	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.860	-0.894	26.899	-10.615	-10.615	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.883	-0.937	28.795	-9.910	-9.910	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.860	-0.941	26.072	-11.468	-11.468	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.047	0.021	22.689	0.037	0.037	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.002	0.000	20.440	-0.816	-0.816	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.010	0.006	17.355	0.328	0.328	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.075	-0.030	18.291	0.119	0.119	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.002	0.000	16.012	-0.561	-0.561	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.028	0.003	19.212	0.624	0.624	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.043	0.006	20.546	-0.305	-0.305	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.008	-0.017	23.294	0.606	0.606	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.822	-0.928	26.066	-10.638	-10.638	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.030	0.001	28.581	0.311	0.311	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.026	-0.015	30.335	0.299	0.299	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.013	0.002	28.722	0.168	0.168	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.086	-0.073	29.807	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.034	-0.003	27.618	-0.314	-0.314	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.829	0.920	30.919	8.110	8.110	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.046	-0.046	32.930	0.215	0.215	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.002	0.018	28.315	-0.216	-0.216	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.001	0.020	27.522	0.299	0.299	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.024	0.012	22.806	0.122	0.122	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.048	0.020	26.120	0.058	0.058	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.070	0.031	24.370	-0.277	-0.277	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.043	-0.027	25.116	-0.312	-0.312	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.056	-0.025	26.381	0.100	0.100	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.047	0.039	21.106	-0.274	-0.274	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.851	0.888	22.012	11.135	11.135	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.768	0.849	23.686	10.638	10.638	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.047	0.020	21.714	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	82	TRP	0	0.010	0.001	18.077	-0.098	-0.098	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.903	-0.941	20.910	-11.706	-11.706	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.790	0.901	24.127	11.145	11.145	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.015	-0.006	20.249	0.076	0.076	0.000	0.000	0.000	0.000
86	A	86	TRP	0	-0.047	-0.002	19.380	-0.703	-0.703	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.010	0.013	14.407	-0.478	-0.478	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.003	-0.021	15.140	-1.228	-1.228	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.055	-0.024	17.305	0.819	0.819	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.013	0.018	17.822	-0.614	-0.614	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.009	-0.003	20.363	0.705	0.705	0.000	0.000	0.000	0.000
92	A	92	HIS	0	0.065	0.032	23.529	-0.457	-0.457	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.019	-0.006	25.473	0.597	0.597	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.012	0.013	25.440	-0.447	-0.447	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.001	0.007	22.246	0.145	0.145	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.849	0.898	25.692	10.100	10.100	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.790	-0.898	25.286	-10.848	-10.848	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.012	-0.007	22.175	-0.149	-0.149	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.925	-0.943	21.214	-12.132	-12.132	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.774	-0.879	21.376	-11.524	-11.524	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.087	-0.044	20.045	-0.404	-0.404	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.922	0.974	12.042	18.573	18.573	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.913	-0.949	16.323	-14.553	-14.553	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.033	-0.007	17.911	-0.269	-0.269	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.040	0.005	14.388	-0.878	-0.878	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.011	-0.003	14.484	-0.987	-0.987	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.024	0.013	13.700	-0.394	-0.394	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.033	-0.023	14.411	1.370	1.370	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.026	0.025	14.059	-0.276	-0.276	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.004	0.007	18.057	0.681	0.681	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.018	0.031	21.009	-0.276	-0.276	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.038	-0.031	23.298	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.012	0.011	24.279	-0.147	-0.147	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.044	-0.019	25.997	0.357	0.357	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.037	0.012	29.819	-0.065	-0.065	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.945	0.987	32.212	7.968	7.968	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.968	0.986	32.566	8.205	8.205	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.023	0.003	32.155	0.225	0.225	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.023	-0.009	34.817	0.102	0.102	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.901	0.922	35.039	8.426	8.426	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.884	-0.931	38.394	-7.203	-7.203	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.043	-0.015	37.522	0.078	0.078	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.891	0.945	38.473	7.648	7.648	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.033	-0.010	35.291	-0.191	-0.191	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.887	-0.917	34.217	-8.643	-8.643	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.008	-0.013	30.751	-0.304	-0.304	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.794	-0.883	28.207	-10.814	-10.814	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.007	0.011	30.437	0.200	0.200	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.044	0.031	29.464	-0.378	-0.378	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.060	-0.018	26.020	0.390	0.390	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.993	0.995	28.531	9.401	9.401	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.014	0.002	24.190	0.306	0.306	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.030	-0.030	22.990	-0.196	-0.196	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.047	-0.022	26.242	-0.092	-0.092	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.028	0.038	22.521	0.255	0.255	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.978	-0.989	25.893	-10.368	-10.368	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.016	-0.012	22.725	-0.569	-0.569	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.060	0.027	24.994	0.467	0.467	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.019	0.003	24.818	-0.595	-0.595	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.058	-0.032	24.487	0.227	0.227	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.008	0.001	22.118	-0.349	-0.349	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.014	-0.018	13.575	-0.173	-0.173	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.008	0.018	14.799	0.077	0.077	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.001	-0.006	10.132	-1.246	-1.246	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.020	0.001	11.776	1.646	1.646	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.798	-0.911	7.389	-32.863	-32.863	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.784	-0.868	6.088	-35.924	-35.924	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.864	-0.909	8.840	-25.978	-25.978	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.038	-0.024	11.646	1.927	1.927	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.071	-0.034	12.907	-1.460	-1.460	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.039	0.033	13.667	0.695	0.695	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.042	-0.031	16.019	-0.450	-0.450	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.054	0.035	15.164	0.510	0.510	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.028	-0.003	19.403	0.182	0.182	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.950	-0.968	21.211	-12.982	-12.982	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.056	-0.044	17.282	-0.568	-0.568	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.000	0.001	13.286	0.509	0.509	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.036	0.040	16.385	0.226	0.226	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.009	-0.015	17.476	-0.334	-0.334	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.032	-0.007	18.240	0.941	0.941	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.874	0.947	15.311	18.038	18.038	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.046	-0.042	13.612	0.287	0.287	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.029	-0.015	14.356	-0.403	-0.403	0.000	0.000	0.000	0.000
164	A	164	GLY	-1	-0.742	-0.845	13.777	-18.394	-18.394	0.000	0.000	0.000	0.000

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