FMO DATABASE

FMODB ID: NLL5Q

Calculation Name: 2RT3-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2RT3

Chain ID: A

ChEMBL ID:

UniProt ID: Q09702

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	97
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-706923.171219
FMO2-HF: Nuclear repulsion	669505.122747
FMO2-HF: Total energy	-37418.048472
FMO2-MP2: Total energy	-37528.468511

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:188:ASN)

Summations of interaction energy for fragment #1(A:188:ASN)

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.
21.811	23.533	-0.017	-0.719	-0.984	-0.003

Interaction energy analysis for fragmet #1(A:188:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.856 / q_NPA : 0.915

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	190	ALA	0	0.032	0.018	3.834	3.371	5.039	-0.015	-0.718	-0.935	-0.003
4	A	191	SER	0	0.042	0.027	5.246	2.010	2.011	-0.001	0.000	0.001	0.000
5	A	192	ASN	0	-0.016	-0.023	4.630	-2.402	-2.349	-0.001	-0.001	-0.050	0.000
6	A	193	SER	0	-0.005	0.000	8.033	2.570	2.570	0.000	0.000	0.000	0.000
7	A	194	SER	0	0.045	0.037	10.471	1.176	1.176	0.000	0.000	0.000	0.000
8	A	195	VAL	0	-0.005	-0.009	11.482	-1.007	-1.007	0.000	0.000	0.000	0.000
9	A	196	LEU	0	0.026	0.012	9.475	1.249	1.249	0.000	0.000	0.000	0.000
10	A	197	LEU	0	-0.022	-0.012	12.777	0.688	0.688	0.000	0.000	0.000	0.000
11	A	198	ALA	0	-0.007	-0.007	15.673	1.064	1.064	0.000	0.000	0.000	0.000
12	A	199	VAL	0	0.029	0.016	13.769	0.661	0.661	0.000	0.000	0.000	0.000
13	A	200	GLN	0	-0.001	0.017	14.010	1.390	1.390	0.000	0.000	0.000	0.000
14	A	201	GLN	0	-0.053	-0.011	17.987	1.529	1.529	0.000	0.000	0.000	0.000
15	A	202	SER	0	0.075	0.032	21.391	0.028	0.028	0.000	0.000	0.000	0.000
16	A	203	GLY	0	0.009	0.011	24.706	0.156	0.156	0.000	0.000	0.000	0.000
17	A	204	ALA	0	0.022	-0.004	27.744	0.223	0.223	0.000	0.000	0.000	0.000
18	A	205	CYS	0	-0.029	-0.007	28.982	-0.202	-0.202	0.000	0.000	0.000	0.000
19	A	206	ARG	1	0.974	1.005	31.386	9.004	9.004	0.000	0.000	0.000	0.000
20	A	207	ASN	0	-0.035	-0.020	29.374	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	208	VAL	0	0.010	0.017	24.159	-0.442	-0.442	0.000	0.000	0.000	0.000
22	A	209	PHE	0	0.017	0.019	24.151	0.387	0.387	0.000	0.000	0.000	0.000
23	A	210	LEU	0	0.020	0.000	22.191	-0.754	-0.754	0.000	0.000	0.000	0.000
24	A	211	GLY	0	0.045	0.020	22.137	0.624	0.624	0.000	0.000	0.000	0.000
25	A	212	ASN	0	-0.097	-0.055	19.145	-0.289	-0.289	0.000	0.000	0.000	0.000
26	A	213	LEU	0	0.023	0.027	21.105	-0.611	-0.611	0.000	0.000	0.000	0.000
27	A	214	PRO	0	0.002	0.011	22.533	0.119	0.119	0.000	0.000	0.000	0.000
28	A	215	ASN	0	0.037	0.000	24.797	0.393	0.393	0.000	0.000	0.000	0.000
29	A	216	GLY	0	0.001	0.003	28.530	-0.045	-0.045	0.000	0.000	0.000	0.000
30	A	217	ILE	0	-0.101	-0.021	25.509	0.011	0.011	0.000	0.000	0.000	0.000
31	A	218	THR	0	0.010	-0.005	29.028	0.316	0.316	0.000	0.000	0.000	0.000
32	A	219	GLU	-1	-0.878	-0.974	30.193	-9.636	-9.636	0.000	0.000	0.000	0.000
33	A	220	ASP	-1	-0.857	-0.919	31.483	-9.389	-9.389	0.000	0.000	0.000	0.000
34	A	221	GLU	-1	-0.776	-0.889	27.612	-11.399	-11.399	0.000	0.000	0.000	0.000
35	A	222	ILE	0	-0.085	-0.053	26.188	-0.491	-0.491	0.000	0.000	0.000	0.000
36	A	223	ARG	1	0.831	0.920	27.792	9.083	9.083	0.000	0.000	0.000	0.000
37	A	224	GLU	-1	-0.904	-0.951	28.532	-10.892	-10.892	0.000	0.000	0.000	0.000
38	A	225	ASP	-1	-0.757	-0.848	24.364	-13.490	-13.490	0.000	0.000	0.000	0.000
39	A	226	LEU	0	-0.071	-0.043	23.751	-0.543	-0.543	0.000	0.000	0.000	0.000
40	A	227	GLU	-1	-0.893	-0.952	26.636	-9.635	-9.635	0.000	0.000	0.000	0.000
41	A	228	PRO	0	-0.053	-0.008	26.748	0.179	0.179	0.000	0.000	0.000	0.000
42	A	229	PHE	0	-0.032	-0.008	23.057	-0.077	-0.077	0.000	0.000	0.000	0.000
43	A	230	GLY	0	-0.013	-0.048	27.288	0.060	0.060	0.000	0.000	0.000	0.000
44	A	231	PRO	0	0.055	0.046	29.140	-0.111	-0.111	0.000	0.000	0.000	0.000
45	A	232	ILE	0	-0.034	-0.043	28.952	-0.093	-0.093	0.000	0.000	0.000	0.000
46	A	233	ASP	-1	-0.847	-0.910	32.936	-8.475	-8.475	0.000	0.000	0.000	0.000
47	A	234	GLN	0	-0.040	-0.017	34.679	0.228	0.228	0.000	0.000	0.000	0.000
48	A	235	ILE	0	0.020	0.008	29.765	-0.337	-0.337	0.000	0.000	0.000	0.000
49	A	236	LYS	1	0.929	0.969	32.424	8.963	8.963	0.000	0.000	0.000	0.000
50	A	237	ILE	0	0.038	0.021	29.345	-0.287	-0.287	0.000	0.000	0.000	0.000
51	A	238	VAL	0	-0.063	-0.035	30.694	0.388	0.388	0.000	0.000	0.000	0.000
52	A	239	THR	0	0.078	0.031	29.886	-0.462	-0.462	0.000	0.000	0.000	0.000
53	A	240	GLU	-1	-0.902	-0.963	30.283	-9.406	-9.406	0.000	0.000	0.000	0.000
54	A	241	ARG	1	0.898	0.945	29.805	9.259	9.259	0.000	0.000	0.000	0.000
55	A	242	ASN	0	-0.036	-0.006	24.889	-0.131	-0.131	0.000	0.000	0.000	0.000
56	A	243	ILE	0	-0.022	0.000	25.247	-0.574	-0.574	0.000	0.000	0.000	0.000
57	A	244	ALA	0	0.014	-0.001	26.968	0.379	0.379	0.000	0.000	0.000	0.000
58	A	245	PHE	0	-0.023	-0.003	27.564	-0.364	-0.364	0.000	0.000	0.000	0.000
59	A	246	VAL	0	0.022	0.011	27.213	0.250	0.250	0.000	0.000	0.000	0.000
60	A	247	HIS	0	-0.060	-0.042	30.113	-0.217	-0.217	0.000	0.000	0.000	0.000
61	A	248	PHE	0	0.042	0.010	26.018	0.198	0.198	0.000	0.000	0.000	0.000
62	A	249	LEU	0	0.013	0.022	31.409	-0.065	-0.065	0.000	0.000	0.000	0.000
63	A	250	ASN	0	-0.018	-0.008	32.449	0.089	0.089	0.000	0.000	0.000	0.000
64	A	251	ILE	0	0.040	0.001	28.755	-0.307	-0.307	0.000	0.000	0.000	0.000
65	A	252	ALA	0	0.022	-0.002	28.247	-0.379	-0.379	0.000	0.000	0.000	0.000
66	A	253	ALA	0	-0.005	0.018	27.340	-0.435	-0.435	0.000	0.000	0.000	0.000
67	A	254	ALA	0	0.050	0.025	26.710	-0.386	-0.386	0.000	0.000	0.000	0.000
68	A	255	ILE	0	-0.029	-0.017	23.357	-0.506	-0.506	0.000	0.000	0.000	0.000
69	A	256	LYS	1	0.874	0.945	22.569	11.306	11.306	0.000	0.000	0.000	0.000
70	A	257	ALA	0	0.057	0.040	21.856	-0.641	-0.641	0.000	0.000	0.000	0.000
71	A	258	VAL	0	-0.029	-0.024	20.041	-0.692	-0.692	0.000	0.000	0.000	0.000
72	A	259	GLN	0	-0.036	-0.022	17.590	-1.717	-1.717	0.000	0.000	0.000	0.000
73	A	260	GLU	-1	-0.876	-0.940	16.945	-18.917	-18.917	0.000	0.000	0.000	0.000
74	A	261	LEU	0	-0.035	-0.021	17.451	-0.758	-0.758	0.000	0.000	0.000	0.000
75	A	262	PRO	0	-0.029	-0.021	13.631	-0.605	-0.605	0.000	0.000	0.000	0.000
76	A	263	LEU	0	0.017	0.027	12.146	-2.401	-2.401	0.000	0.000	0.000	0.000
77	A	264	ASN	0	0.007	0.012	13.684	-0.370	-0.370	0.000	0.000	0.000	0.000
78	A	265	PRO	0	0.007	0.004	14.852	0.095	0.095	0.000	0.000	0.000	0.000
79	A	266	LYS	1	0.796	0.869	15.810	14.260	14.260	0.000	0.000	0.000	0.000
80	A	267	TRP	0	-0.099	-0.064	18.029	0.140	0.140	0.000	0.000	0.000	0.000
81	A	268	SER	0	0.053	0.016	12.620	0.089	0.089	0.000	0.000	0.000	0.000
82	A	269	LYS	1	0.887	0.955	15.059	16.810	16.810	0.000	0.000	0.000	0.000
83	A	270	ARG	1	0.896	0.968	16.750	14.930	14.930	0.000	0.000	0.000	0.000
84	A	271	ARG	1	0.914	0.959	16.542	14.896	14.896	0.000	0.000	0.000	0.000
85	A	272	ILE	0	0.030	0.017	17.883	0.968	0.968	0.000	0.000	0.000	0.000
86	A	273	TYR	0	0.014	-0.011	19.251	-0.602	-0.602	0.000	0.000	0.000	0.000
87	A	274	TYR	0	0.039	0.025	21.240	0.767	0.767	0.000	0.000	0.000	0.000
88	A	275	GLY	0	-0.027	-0.019	24.708	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	276	ARG	1	0.852	0.919	24.303	12.268	12.268	0.000	0.000	0.000	0.000
90	A	277	ASP	-1	-0.705	-0.847	29.098	-8.816	-8.816	0.000	0.000	0.000	0.000
91	A	278	ARG	1	0.848	0.898	32.141	8.436	8.436	0.000	0.000	0.000	0.000
92	A	279	CYS	0	-0.031	-0.013	33.186	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	280	ALA	0	-0.020	0.008	28.024	-0.162	-0.162	0.000	0.000	0.000	0.000
94	A	281	VAL	0	0.009	-0.009	27.941	-0.282	-0.282	0.000	0.000	0.000	0.000
95	A	282	GLY	0	-0.015	-0.018	26.077	-0.333	-0.333	0.000	0.000	0.000	0.000
96	A	283	LEU	0	-0.056	-0.018	26.651	-0.266	-0.266	0.000	0.000	0.000	0.000
97	A	284	LYS	0	0.019	0.028	23.899	1.239	1.239	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:188:ASN)