FMO DATABASE

FMODB ID: 8QJYY

Calculation Name: 1NQ4-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1NQ4

Chain ID: A

ChEMBL ID:

UniProt ID: P43677

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	95
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-567464.627065
FMO2-HF: Nuclear repulsion	532251.775698
FMO2-HF: Total energy	-35212.851366
FMO2-MP2: Total energy	-35314.260646

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.
-235.905	-230.2	8.901	-6.131	-8.474	-0.079

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 : 0.790 / 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	3	LEU	0	0.008	0.009	3.691	-5.674	-4.263	0.015	-0.618	-0.808	-0.001
55	A	55	TYR	0	-0.037	-0.028	3.161	-5.271	-3.026	1.468	-1.368	-2.345	-0.015
56	A	56	GLY	0	-0.040	-0.011	2.779	-18.685	-16.092	1.304	-1.614	-2.283	-0.025
57	A	57	VAL	0	-0.062	-0.021	5.190	-3.269	-3.201	0.000	-0.007	-0.060	0.000
81	A	81	LEU	0	-0.023	-0.012	1.771	-10.515	-11.189	6.115	-2.516	-2.925	-0.038
82	A	82	THR	0	-0.061	-0.030	4.638	-0.628	-0.566	-0.001	-0.008	-0.053	0.000
4	A	4	LEU	0	0.002	0.018	6.301	0.133	0.133	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.050	-0.048	8.425	2.296	2.296	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.053	0.008	12.094	0.036	0.036	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.058	0.017	14.630	0.464	0.464	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.835	-0.859	9.903	-26.020	-26.020	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.013	0.001	12.355	0.547	0.547	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.003	0.010	13.899	0.703	0.703	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.020	0.007	14.657	1.116	1.116	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.045	-0.017	11.433	0.558	0.558	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.027	-0.019	15.272	0.528	0.528	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.850	0.939	18.316	14.677	14.677	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.953	-0.977	16.071	-15.690	-15.690	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.154	-0.063	17.906	0.622	0.622	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.008	0.002	19.708	0.496	0.496	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.052	-0.013	22.388	0.542	0.542	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.899	-0.947	23.671	-10.633	-10.633	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.990	-0.989	24.040	-10.732	-10.732	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.931	-0.973	23.434	-11.881	-11.881	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.045	-0.056	17.952	0.129	0.129	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.059	-0.037	19.191	-0.581	-0.581	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.856	-0.906	22.562	-10.459	-10.459	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.017	-0.010	23.377	0.323	0.323	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.014	0.003	26.388	0.334	0.334	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.041	-0.046	24.205	-0.165	-0.165	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.985	-0.971	24.323	-11.393	-11.393	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.028	-0.011	22.310	0.257	0.257	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.906	-0.928	20.727	-14.332	-14.332	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.870	-0.975	21.136	-14.533	-14.533	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.039	-0.005	23.782	0.483	0.483	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.015	-0.016	23.923	-0.478	-0.478	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.030	-0.008	18.000	0.158	0.158	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.904	-0.943	24.133	-10.043	-10.043	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.058	-0.034	27.700	0.311	0.311	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.044	-0.016	22.900	0.147	0.147	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.005	0.012	27.510	0.171	0.171	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.044	-0.031	21.168	-0.129	-0.129	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.884	-0.940	25.229	-10.793	-10.793	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.004	-0.019	23.067	-0.243	-0.243	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.008	0.001	22.009	-0.605	-0.605	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.101	0.038	21.180	-0.497	-0.497	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.045	0.051	18.063	-0.773	-0.773	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.001	0.011	17.299	-0.951	-0.951	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.061	-0.040	16.910	-0.388	-0.388	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.005	-0.015	14.843	-0.825	-0.825	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.009	-0.008	12.764	-1.610	-1.610	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.066	0.045	12.072	-1.634	-1.634	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.845	0.923	10.296	19.875	19.875	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.012	0.009	8.110	-2.297	-2.297	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.916	-0.971	7.343	-25.876	-25.876	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.897	0.949	7.523	19.977	19.977	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.914	-0.962	5.164	-27.710	-27.710	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.035	0.002	7.263	2.503	2.503	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.052	-0.023	9.843	0.099	0.099	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.024	0.004	12.299	1.222	1.222	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.918	-0.949	15.601	-18.852	-18.852	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.904	-0.958	17.374	-16.059	-16.059	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.008	-0.009	14.972	0.489	0.489	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.020	-0.023	15.790	0.021	0.021	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-1.001	-0.980	18.057	-12.153	-12.153	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.913	0.940	19.716	14.869	14.869	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.030	-0.006	17.269	0.250	0.250	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.032	0.014	19.382	0.307	0.307	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.032	0.034	20.855	0.214	0.214	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.029	0.013	17.467	-0.952	-0.952	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.858	0.918	16.025	14.359	14.359	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.065	0.049	15.853	-1.236	-1.236	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.046	0.021	13.673	-1.151	-1.151	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.019	0.016	11.591	-2.419	-2.419	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.925	-0.961	11.149	-20.766	-20.766	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.027	-0.010	11.840	-1.899	-1.899	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.010	-0.002	6.573	-2.298	-2.298	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.082	-0.074	7.431	-5.876	-5.876	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.004	-0.007	8.083	-2.908	-2.908	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.045	-0.034	6.447	-1.598	-1.598	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.008	-0.001	7.729	2.243	2.243	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.059	-0.022	5.566	1.804	1.804	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.010	0.012	6.232	1.217	1.217	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.028	0.024	8.207	2.607	2.607	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.010	-0.028	12.001	-0.250	-0.250	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.043	-0.012	14.826	1.364	1.364	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.015	0.002	17.767	0.201	0.201	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.008	0.000	19.713	0.058	0.058	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.053	-0.014	21.997	0.156	0.156	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.035	0.024	25.412	0.028	0.028	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.873	0.921	27.998	11.014	11.014	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.913	-0.955	28.646	-10.947	-10.947	0.000	0.000	0.000	0.000
95	A	95	LYS	0	0.027	0.031	31.141	-1.136	-1.136	0.000	0.000	0.000	0.000

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