FMO DATABASE

FMODB ID: JY6M9

Calculation Name: 2LT9-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2LT9

Chain ID: A

ChEMBL ID:

UniProt ID: S4R2P9

Base Structure: SolutionNMR

Registration Date: 2025-10-04

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	148
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1277089.877441
FMO2-HF: Nuclear repulsion	1218253.977013
FMO2-HF: Total energy	-58835.900428
FMO2-MP2: Total energy	-59007.691067

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:528:HIS)

Summations of interaction energy for fragment #1(A:528:HIS)

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.
-177.767	-167.576	11.816	-7.254	-14.749	-0.067

Interaction energy analysis for fragmet #1(A:528:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.808 / q_NPA : 0.907

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	530	GLY	0	-0.059	-0.029	3.055	-5.476	-3.496	0.135	-0.912	-1.203	-0.005
30	A	557	GLY	0	0.017	0.005	4.280	-0.848	-0.767	-0.001	-0.031	-0.048	0.000
31	A	558	ALA	0	-0.003	0.013	4.906	-5.296	-5.268	-0.001	-0.019	-0.007	0.000
32	A	559	ARG	1	0.823	0.895	4.446	39.946	40.098	-0.001	-0.017	-0.134	0.000
119	A	646	ILE	0	0.046	0.015	2.115	-3.815	-3.618	1.946	-0.579	-1.564	-0.005
120	A	647	ALA	0	-0.021	-0.017	2.509	-13.783	-12.276	2.384	-1.700	-2.191	-0.018
121	A	648	GLU	-1	-0.837	-0.878	3.538	-27.522	-27.512	0.003	0.113	-0.125	0.000
122	A	649	MET	0	-0.031	-0.009	3.671	0.449	0.690	0.000	-0.036	-0.206	0.000
123	A	650	GLY	0	0.013	-0.012	2.672	-0.517	0.433	3.387	-1.835	-2.502	0.008
124	A	651	LYS	1	0.950	0.975	2.895	21.026	22.686	2.375	-0.206	-3.828	-0.018
125	A	652	PRO	0	0.007	0.023	2.426	-16.402	-13.186	1.590	-2.022	-2.783	-0.029
126	A	653	VAL	0	-0.019	-0.020	4.411	3.091	3.260	-0.001	-0.010	-0.158	0.000
4	A	531	ILE	0	0.010	0.007	5.148	1.395	1.395	0.000	0.000	0.000	0.000
5	A	532	PHE	0	0.016	0.004	7.412	1.092	1.092	0.000	0.000	0.000	0.000
6	A	533	THR	0	-0.024	-0.016	10.599	0.523	0.523	0.000	0.000	0.000	0.000
7	A	534	PHE	0	0.035	0.013	14.084	-0.229	-0.229	0.000	0.000	0.000	0.000
8	A	535	GLU	-1	-0.797	-0.896	17.761	-14.015	-14.015	0.000	0.000	0.000	0.000
9	A	536	CYS	0	-0.014	-0.002	20.317	0.160	0.160	0.000	0.000	0.000	0.000
10	A	537	ASP	-1	-0.798	-0.872	21.119	-14.866	-14.866	0.000	0.000	0.000	0.000
11	A	538	THR	0	-0.006	-0.013	23.226	0.121	0.121	0.000	0.000	0.000	0.000
12	A	539	ILE	0	-0.048	-0.021	26.818	-0.114	-0.114	0.000	0.000	0.000	0.000
13	A	540	HIS	0	-0.004	-0.004	28.763	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	541	VAL	0	-0.055	-0.027	31.030	-0.149	-0.149	0.000	0.000	0.000	0.000
15	A	542	SER	0	0.043	0.010	33.869	0.154	0.154	0.000	0.000	0.000	0.000
16	A	543	GLU	-1	-0.766	-0.894	36.387	-7.848	-7.848	0.000	0.000	0.000	0.000
17	A	544	SER	0	-0.004	-0.023	37.355	-0.158	-0.158	0.000	0.000	0.000	0.000
18	A	545	ILE	0	-0.093	-0.031	32.114	0.006	0.006	0.000	0.000	0.000	0.000
19	A	546	GLY	0	-0.004	0.014	35.378	-0.100	-0.100	0.000	0.000	0.000	0.000
20	A	547	VAL	0	-0.091	-0.065	29.722	-0.159	-0.159	0.000	0.000	0.000	0.000
21	A	548	MET	0	0.017	0.045	26.417	-0.149	-0.149	0.000	0.000	0.000	0.000
22	A	549	GLU	-1	-0.881	-0.968	24.552	-12.385	-12.385	0.000	0.000	0.000	0.000
23	A	550	VAL	0	0.014	0.016	20.393	0.105	0.105	0.000	0.000	0.000	0.000
24	A	551	LYS	1	0.835	0.897	20.222	12.749	12.749	0.000	0.000	0.000	0.000
25	A	552	VAL	0	-0.042	-0.018	14.324	-0.398	-0.398	0.000	0.000	0.000	0.000
26	A	553	LEU	0	0.015	0.001	14.627	-0.161	-0.161	0.000	0.000	0.000	0.000
27	A	554	ARG	1	0.825	0.927	7.199	31.509	31.509	0.000	0.000	0.000	0.000
28	A	555	THR	0	0.021	0.016	6.813	0.378	0.378	0.000	0.000	0.000	0.000
29	A	556	SER	0	0.054	0.013	7.910	-3.667	-3.667	0.000	0.000	0.000	0.000
33	A	560	GLY	0	0.085	0.043	6.762	-2.380	-2.380	0.000	0.000	0.000	0.000
34	A	561	THR	0	-0.024	-0.037	9.493	-1.106	-1.106	0.000	0.000	0.000	0.000
35	A	562	VAL	0	-0.099	-0.044	7.268	-1.979	-1.979	0.000	0.000	0.000	0.000
36	A	563	ILE	0	-0.015	0.003	10.459	1.544	1.544	0.000	0.000	0.000	0.000
37	A	564	VAL	0	-0.001	-0.012	11.113	-1.643	-1.643	0.000	0.000	0.000	0.000
38	A	565	PRO	0	-0.001	0.025	13.727	0.998	0.998	0.000	0.000	0.000	0.000
39	A	566	PHE	0	0.026	0.001	16.560	-0.778	-0.778	0.000	0.000	0.000	0.000
40	A	567	ARG	1	0.804	0.861	19.259	12.434	12.434	0.000	0.000	0.000	0.000
41	A	568	THR	0	0.022	0.028	22.621	-0.371	-0.371	0.000	0.000	0.000	0.000
42	A	569	VAL	0	-0.055	-0.027	23.488	0.006	0.006	0.000	0.000	0.000	0.000
43	A	570	GLU	-1	-0.844	-0.924	26.544	-9.618	-9.618	0.000	0.000	0.000	0.000
44	A	571	GLY	0	-0.027	-0.010	29.248	-0.287	-0.287	0.000	0.000	0.000	0.000
45	A	572	THR	0	-0.040	-0.013	30.760	0.333	0.333	0.000	0.000	0.000	0.000
46	A	573	ALA	0	0.004	0.004	33.284	0.068	0.068	0.000	0.000	0.000	0.000
47	A	574	LYS	1	0.825	0.930	35.146	8.002	8.002	0.000	0.000	0.000	0.000
48	A	575	GLY	0	-0.004	0.005	33.170	-0.097	-0.097	0.000	0.000	0.000	0.000
49	A	576	GLY	0	-0.028	-0.020	32.477	0.259	0.259	0.000	0.000	0.000	0.000
50	A	577	GLY	0	-0.036	-0.047	33.451	-0.224	-0.224	0.000	0.000	0.000	0.000
51	A	578	GLU	-1	-0.972	-0.971	35.961	-7.555	-7.555	0.000	0.000	0.000	0.000
52	A	579	ASP	-1	-0.730	-0.881	34.513	-8.913	-8.913	0.000	0.000	0.000	0.000
53	A	580	PHE	0	-0.011	-0.001	29.896	-0.174	-0.174	0.000	0.000	0.000	0.000
54	A	581	GLU	-1	-0.857	-0.929	32.346	-8.825	-8.825	0.000	0.000	0.000	0.000
55	A	582	ASP	-1	-0.869	-0.932	27.426	-11.539	-11.539	0.000	0.000	0.000	0.000
56	A	583	ALA	0	-0.018	0.011	26.427	-0.073	-0.073	0.000	0.000	0.000	0.000
57	A	584	TYR	0	-0.024	-0.021	23.372	-0.506	-0.506	0.000	0.000	0.000	0.000
58	A	585	GLY	0	-0.008	0.003	21.886	0.488	0.488	0.000	0.000	0.000	0.000
59	A	586	GLU	-1	-0.864	-0.919	16.746	-18.309	-18.309	0.000	0.000	0.000	0.000
60	A	587	LEU	0	0.013	0.024	16.283	0.611	0.611	0.000	0.000	0.000	0.000
61	A	588	GLU	-1	-0.824	-0.923	15.010	-17.644	-17.644	0.000	0.000	0.000	0.000
62	A	589	PHE	0	0.019	0.009	11.741	0.306	0.306	0.000	0.000	0.000	0.000
63	A	590	LYS	1	0.836	0.900	12.087	14.896	14.896	0.000	0.000	0.000	0.000
64	A	591	ASN	0	-0.017	-0.021	10.967	-2.678	-2.678	0.000	0.000	0.000	0.000
65	A	592	ASP	-1	-0.891	-0.951	11.985	-19.392	-19.392	0.000	0.000	0.000	0.000
66	A	593	GLU	-1	-0.806	-0.860	14.780	-16.928	-16.928	0.000	0.000	0.000	0.000
67	A	594	THR	0	-0.056	-0.050	11.747	-0.328	-0.328	0.000	0.000	0.000	0.000
68	A	595	VAL	0	0.017	0.018	14.043	-0.328	-0.328	0.000	0.000	0.000	0.000
69	A	596	LYS	1	0.799	0.902	16.763	17.526	17.526	0.000	0.000	0.000	0.000
70	A	597	THR	0	-0.022	-0.025	18.396	-0.235	-0.235	0.000	0.000	0.000	0.000
71	A	598	ILE	0	-0.018	0.010	18.571	-0.157	-0.157	0.000	0.000	0.000	0.000
72	A	599	ARG	1	0.926	0.970	22.101	11.573	11.573	0.000	0.000	0.000	0.000
73	A	600	VAL	0	0.014	0.000	25.458	-0.161	-0.161	0.000	0.000	0.000	0.000
74	A	601	LYS	1	0.811	0.917	28.017	8.892	8.892	0.000	0.000	0.000	0.000
75	A	602	ILE	0	-0.013	0.003	31.138	-0.131	-0.131	0.000	0.000	0.000	0.000
76	A	603	VAL	0	-0.071	-0.033	34.216	0.089	0.089	0.000	0.000	0.000	0.000
77	A	604	ASP	-1	-0.887	-0.936	37.757	-7.607	-7.607	0.000	0.000	0.000	0.000
78	A	605	GLU	-1	-0.919	-0.970	40.893	-7.340	-7.340	0.000	0.000	0.000	0.000
79	A	606	GLU	-1	-0.890	-0.939	43.399	-6.662	-6.662	0.000	0.000	0.000	0.000
80	A	607	GLU	-1	-1.052	-1.036	45.266	-6.082	-6.082	0.000	0.000	0.000	0.000
81	A	608	TYR	0	-0.059	-0.008	41.976	0.049	0.049	0.000	0.000	0.000	0.000
82	A	609	GLU	-1	-0.992	-0.994	44.818	-6.414	-6.414	0.000	0.000	0.000	0.000
83	A	610	ARG	1	0.678	0.800	36.892	8.141	8.141	0.000	0.000	0.000	0.000
84	A	611	GLN	0	-0.029	-0.014	36.687	-0.255	-0.255	0.000	0.000	0.000	0.000
85	A	612	GLU	-1	-0.733	-0.844	35.669	-8.203	-8.203	0.000	0.000	0.000	0.000
86	A	613	ASN	0	-0.055	-0.046	30.476	-0.180	-0.180	0.000	0.000	0.000	0.000
87	A	614	PHE	0	0.035	0.013	27.478	-0.095	-0.095	0.000	0.000	0.000	0.000
88	A	615	PHE	0	0.044	0.008	24.161	-0.357	-0.357	0.000	0.000	0.000	0.000
89	A	616	ILE	0	0.015	0.028	21.226	0.039	0.039	0.000	0.000	0.000	0.000
90	A	617	ALA	0	0.001	-0.008	19.415	-0.409	-0.409	0.000	0.000	0.000	0.000
91	A	618	LEU	0	-0.012	-0.005	13.445	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	619	GLY	0	-0.015	-0.002	16.108	0.304	0.304	0.000	0.000	0.000	0.000
93	A	620	GLU	-1	-0.945	-0.983	11.725	-22.096	-22.096	0.000	0.000	0.000	0.000
94	A	621	PRO	0	-0.047	-0.011	8.191	0.641	0.641	0.000	0.000	0.000	0.000
95	A	622	LYS	1	0.843	0.890	9.081	17.034	17.034	0.000	0.000	0.000	0.000
96	A	623	TRP	0	-0.028	-0.022	4.926	-1.648	-1.648	0.000	0.000	0.000	0.000
97	A	624	MET	0	-0.041	-0.011	9.042	1.025	1.025	0.000	0.000	0.000	0.000
98	A	625	GLU	-1	-0.839	-0.901	10.307	-22.654	-22.654	0.000	0.000	0.000	0.000
99	A	626	ARG	1	0.798	0.875	7.126	30.515	30.515	0.000	0.000	0.000	0.000
100	A	627	GLY	0	0.022	0.029	11.195	1.367	1.367	0.000	0.000	0.000	0.000
101	A	628	ILE	0	-0.032	-0.009	7.014	0.155	0.155	0.000	0.000	0.000	0.000
102	A	629	SER	0	-0.005	-0.014	10.691	1.562	1.562	0.000	0.000	0.000	0.000
103	A	630	GLU	-1	-0.904	-0.945	11.747	-17.587	-17.587	0.000	0.000	0.000	0.000
104	A	631	VAL	0	-0.052	-0.029	10.974	0.166	0.166	0.000	0.000	0.000	0.000
105	A	632	THR	0	-0.038	-0.020	13.954	0.836	0.836	0.000	0.000	0.000	0.000
106	A	633	ASP	-1	-0.847	-0.938	17.210	-14.201	-14.201	0.000	0.000	0.000	0.000
107	A	634	ARG	1	0.834	0.899	11.331	20.893	20.893	0.000	0.000	0.000	0.000
108	A	635	LYS	1	0.972	0.998	14.635	13.033	13.033	0.000	0.000	0.000	0.000
109	A	636	LEU	0	-0.052	-0.006	11.228	0.112	0.112	0.000	0.000	0.000	0.000
110	A	637	THR	0	-0.045	-0.038	14.805	1.364	1.364	0.000	0.000	0.000	0.000
111	A	638	VAL	0	0.023	0.001	14.368	-0.907	-0.907	0.000	0.000	0.000	0.000
112	A	639	GLU	-1	-0.823	-0.902	13.202	-17.497	-17.497	0.000	0.000	0.000	0.000
113	A	640	GLU	-1	-0.916	-0.979	10.203	-22.989	-22.989	0.000	0.000	0.000	0.000
114	A	641	GLU	-1	-0.876	-0.921	9.789	-19.016	-19.016	0.000	0.000	0.000	0.000
115	A	642	GLU	-1	-0.919	-0.942	9.046	-23.599	-23.599	0.000	0.000	0.000	0.000
116	A	643	ALA	0	0.043	0.023	6.429	-3.176	-3.176	0.000	0.000	0.000	0.000
117	A	644	LYS	1	0.872	0.938	5.297	21.420	21.420	0.000	0.000	0.000	0.000
118	A	645	ARG	1	0.835	0.895	6.478	19.197	19.197	0.000	0.000	0.000	0.000
127	A	654	LEU	0	0.036	0.012	7.113	-0.312	-0.312	0.000	0.000	0.000	0.000
128	A	655	GLY	0	-0.011	-0.017	10.282	-1.266	-1.266	0.000	0.000	0.000	0.000
129	A	656	GLU	-1	-0.904	-0.942	11.645	-18.002	-18.002	0.000	0.000	0.000	0.000
130	A	657	HIS	1	0.848	0.898	15.080	17.184	17.184	0.000	0.000	0.000	0.000
131	A	658	PRO	0	-0.036	-0.010	13.916	0.050	0.050	0.000	0.000	0.000	0.000
132	A	659	LYS	1	0.909	0.944	15.900	13.346	13.346	0.000	0.000	0.000	0.000
133	A	660	LEU	0	-0.054	0.005	19.706	-0.128	-0.128	0.000	0.000	0.000	0.000
134	A	661	GLU	-1	-0.931	-0.962	22.776	-10.732	-10.732	0.000	0.000	0.000	0.000
135	A	662	VAL	0	-0.017	-0.019	26.298	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	663	ILE	0	0.012	0.014	29.081	0.117	0.117	0.000	0.000	0.000	0.000
137	A	664	ILE	0	-0.017	-0.013	32.715	-0.073	-0.073	0.000	0.000	0.000	0.000
138	A	665	GLU	-1	-0.804	-0.893	35.415	-7.689	-7.689	0.000	0.000	0.000	0.000
139	A	666	GLU	-1	-0.939	-0.965	38.302	-7.449	-7.449	0.000	0.000	0.000	0.000
140	A	667	SER	0	-0.005	0.007	38.439	-0.172	-0.172	0.000	0.000	0.000	0.000
141	A	668	TYR	0	-0.015	-0.017	33.770	-0.197	-0.197	0.000	0.000	0.000	0.000
142	A	669	GLU	-1	-0.809	-0.874	34.184	-9.066	-9.066	0.000	0.000	0.000	0.000
143	A	670	PHE	0	-0.033	-0.023	31.723	-0.334	-0.334	0.000	0.000	0.000	0.000
144	A	671	LYS	1	0.816	0.884	30.891	9.868	9.868	0.000	0.000	0.000	0.000
145	A	672	SER	0	-0.027	-0.016	29.812	-0.331	-0.331	0.000	0.000	0.000	0.000
146	A	673	THR	0	-0.046	-0.040	29.374	0.400	0.400	0.000	0.000	0.000	0.000
147	A	674	VAL	0	-0.061	-0.024	26.682	-0.358	-0.358	0.000	0.000	0.000	0.000
148	A	675	ASP	-2	-1.861	-1.910	26.469	-21.766	-21.766	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:528:HIS)