FMO DATABASE

FMODB ID: NLR5Q

Calculation Name: 6L7Z-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6L7Z

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: SolutionNMR

Registration Date: 2025-10-06

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	116
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-968704.192115
FMO2-HF: Nuclear repulsion	920657.664118
FMO2-HF: Total energy	-48046.527998
FMO2-MP2: Total energy	-48181.972262

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.
-71.438	-65.468	8.889	-6.119	-8.739	-0.067

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 : 0.754 / q_NPA : 0.877

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

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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	PHE	0	-0.003	0.010	2.376	14.318	17.129	0.113	-1.328	-1.595	-0.004
4	A	4	ARG	1	0.906	0.944	3.921	27.079	27.620	0.002	-0.124	-0.418	-0.001
104	A	105	TYR	0	-0.020	-0.017	2.509	-27.226	-24.608	8.774	-4.667	-6.726	-0.062
5	A	5	VAL	0	0.062	0.035	6.545	2.302	2.302	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.073	-0.047	10.147	-0.830	-0.830	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.070	0.042	12.551	0.539	0.539	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.056	-0.021	15.246	0.567	0.567	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.004	-0.007	17.623	0.063	0.063	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.017	0.005	20.866	0.112	0.112	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.013	0.007	24.034	-0.097	-0.097	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.006	-0.002	25.520	0.476	0.476	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.002	0.004	28.136	0.117	0.117	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.005	0.010	31.707	0.291	0.291	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.913	0.949	33.377	8.701	8.701	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.038	0.019	36.351	-0.109	-0.109	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.042	-0.015	37.183	0.235	0.235	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.938	-0.947	35.605	-8.498	-8.498	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.935	-0.965	32.205	-9.925	-9.925	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.027	0.002	28.958	0.055	0.055	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.016	-0.009	26.291	-0.132	-0.132	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.007	0.017	21.904	-0.215	-0.215	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.012	-0.006	20.783	-0.142	-0.142	0.000	0.000	0.000	0.000
24	A	24	CYS	0	0.003	0.014	14.678	0.405	0.405	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.031	0.012	14.807	0.553	0.553	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.001	-0.001	11.221	-2.034	-2.034	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.029	0.021	9.439	1.413	1.413	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.020	0.015	9.307	-3.359	-3.359	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.889	0.943	8.778	31.940	31.940	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.948	0.955	10.698	20.287	20.287	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.012	-0.011	13.993	-0.662	-0.662	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.027	0.018	14.823	-0.887	-0.887	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.017	0.019	16.063	0.339	0.339	0.000	0.000	0.000	0.000
34	A	34	HIS	0	-0.032	-0.036	11.986	1.556	1.556	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.065	0.001	10.019	-1.848	-1.848	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.876	-0.943	12.127	-17.679	-17.679	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.040	-0.026	12.346	-2.295	-2.295	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.933	0.972	14.601	20.008	20.008	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.062	0.021	16.224	-1.006	-1.006	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.027	-0.014	15.679	0.481	0.481	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.893	0.937	20.827	10.890	10.890	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.015	-0.003	23.633	0.127	0.127	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.898	-0.940	23.646	-11.872	-11.872	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.051	-0.042	18.314	-0.319	-0.319	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.924	-0.952	18.921	-14.748	-14.748	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.056	-0.038	21.286	0.122	0.122	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.082	-0.020	19.232	-0.067	-0.067	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.037	-0.026	21.269	0.612	0.612	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.027	-0.006	22.256	0.543	0.543	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.076	-0.044	17.152	-0.698	-0.698	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.041	0.044	17.185	0.233	0.233	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.931	0.952	16.979	13.552	13.552	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.892	-0.942	17.619	-14.093	-14.093	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.038	-0.006	18.841	0.769	0.769	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.031	-0.013	20.709	0.658	0.658	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.750	-0.904	21.497	-15.088	-15.088	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.098	-0.045	22.742	0.488	0.488	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.042	0.024	24.473	0.072	0.072	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.025	-0.012	28.175	0.122	0.122	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.055	-0.023	29.019	0.215	0.215	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.029	0.010	32.778	-0.061	-0.061	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.049	-0.033	35.209	0.279	0.279	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.835	-0.914	30.626	-9.703	-9.703	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.007	-0.007	32.729	-0.068	-0.068	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.041	-0.024	28.219	0.125	0.125	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.084	0.027	27.730	-0.184	-0.184	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.043	0.032	28.746	-0.061	-0.061	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.725	0.838	30.724	10.194	10.194	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.036	-0.019	25.863	0.046	0.046	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.880	-0.932	26.905	-10.815	-10.815	0.000	0.000	0.000	0.000
71	A	71	TRP	0	-0.005	-0.004	23.010	-0.191	-0.191	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.074	-0.039	24.078	0.482	0.482	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.851	-0.892	21.384	-14.556	-14.556	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.801	-0.873	21.239	-13.908	-13.908	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.028	-0.032	23.817	-0.111	-0.111	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.018	-0.016	22.108	0.357	0.357	0.000	0.000	0.000	0.000
77	A	77	GLU	0	-0.076	-0.069	21.629	-0.390	-0.390	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.970	-0.971	17.569	-16.801	-16.801	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.059	-0.032	15.502	-0.941	-0.941	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.119	-0.087	15.771	-0.853	-0.853	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.012	0.010	16.669	0.503	0.503	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.046	0.009	19.318	-0.181	-0.181	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.029	0.001	22.044	0.105	0.105	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.873	0.932	23.855	10.188	10.188	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.020	-0.002	27.037	0.198	0.198	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.925	0.947	28.940	9.901	9.901	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.022	-0.010	32.757	0.043	0.043	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.002	0.022	31.041	-0.107	-0.107	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.042	-0.010	32.693	0.178	0.178	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.049	0.009	33.092	-0.277	-0.277	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.032	0.001	31.261	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.746	-0.857	28.766	-10.968	-10.968	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.876	-0.927	28.172	-10.663	-10.663	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.028	0.018	26.348	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.058	-0.038	20.823	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	96	TYR	0	0.016	-0.007	20.862	0.043	0.043	0.000	0.000	0.000	0.000
97	A	97	TRP	0	-0.042	-0.022	15.125	-0.522	-0.522	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.876	0.925	11.292	22.780	22.780	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.038	0.023	7.385	1.382	1.382	0.000	0.000	0.000	0.000
100	A	101	GLN	0	-0.024	-0.033	8.348	-3.665	-3.665	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.790	-0.898	7.075	-25.530	-25.530	0.000	0.000	0.000	0.000
102	A	103	GLY	0	-0.048	-0.016	7.069	-4.649	-4.649	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.924	-0.960	8.060	-27.272	-27.272	0.000	0.000	0.000	0.000
105	A	106	TRP	0	0.003	-0.001	5.457	2.644	2.644	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.868	0.938	5.610	29.150	29.150	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.815	-0.908	7.664	-25.830	-25.830	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.087	-0.038	10.732	-1.044	-1.044	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.018	0.000	13.233	0.712	0.712	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.061	0.022	16.676	-0.543	-0.543	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.002	0.009	19.610	0.331	0.331	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.001	-0.009	22.920	0.100	0.100	0.000	0.000	0.000	0.000
113	A	114	GLN	0	0.000	0.016	25.649	-0.067	-0.067	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.035	-0.018	29.454	0.213	0.213	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.035	-0.017	32.483	0.146	0.146	0.000	0.000	0.000	0.000
116	A	117	ALA	-1	-0.908	-0.956	35.910	-7.895	-7.895	0.000	0.000	0.000	0.000

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