FMO DATABASE

FMODB ID: QMMMY

Calculation Name: 4AFL-C-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4AFL

Chain ID: C

ChEMBL ID:

UniProt ID: Q9UNL4

Base Structure: X-ray

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	102
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-693710.23459
FMO2-HF: Nuclear repulsion	650667.976668
FMO2-HF: Total energy	-43042.257922
FMO2-MP2: Total energy	-43164.572127

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:4:GLY)

Summations of interaction energy for fragment #1(A:4:GLY)

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.
-155.915	-149.323	0.356	-3.47	-3.477	-0.035

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.876 / q_NPA : 0.921

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	6	TYR	0	0.052	0.017	3.787	4.338	5.620	-0.007	-0.529	-0.746	-0.002
4	A	7	LEU	0	0.016	0.022	3.597	4.801	5.079	0.005	-0.066	-0.217	0.000
5	A	8	GLU	-1	-0.922	-0.968	2.688	-85.700	-80.788	0.359	-2.864	-2.407	-0.033
6	A	9	HIS	0	0.029	0.006	4.919	5.961	6.081	-0.001	-0.011	-0.107	0.000
7	A	10	TYR	0	-0.053	-0.015	8.022	4.378	4.378	0.000	0.000	0.000	0.000
8	A	11	LEU	0	-0.002	-0.004	6.244	3.019	3.019	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.787	-0.876	8.593	-31.260	-31.260	0.000	0.000	0.000	0.000
10	A	13	SER	0	-0.057	-0.024	10.866	2.103	2.103	0.000	0.000	0.000	0.000
11	A	14	ILE	0	-0.032	-0.023	13.702	0.299	0.299	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.895	-0.952	17.098	-17.231	-17.231	0.000	0.000	0.000	0.000
13	A	16	ASN	0	-0.051	-0.033	12.837	1.931	1.931	0.000	0.000	0.000	0.000
14	A	17	LEU	0	0.033	0.041	15.317	0.040	0.040	0.000	0.000	0.000	0.000
15	A	18	PRO	0	-0.011	-0.016	16.216	0.313	0.313	0.000	0.000	0.000	0.000
16	A	19	PHE	0	-0.026	-0.007	14.444	0.718	0.718	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.795	-0.918	12.022	-24.069	-24.069	0.000	0.000	0.000	0.000
18	A	21	LEU	0	0.016	0.017	15.381	0.103	0.103	0.000	0.000	0.000	0.000
19	A	22	GLN	0	0.016	0.003	17.722	0.412	0.412	0.000	0.000	0.000	0.000
20	A	23	ARG	1	0.870	0.945	12.223	22.919	22.919	0.000	0.000	0.000	0.000
21	A	24	ASN	0	0.016	-0.020	12.931	0.137	0.137	0.000	0.000	0.000	0.000
22	A	25	PHE	0	0.002	0.004	16.779	0.663	0.663	0.000	0.000	0.000	0.000
23	A	26	GLN	0	-0.053	-0.030	20.076	1.284	1.284	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.029	0.015	14.075	0.311	0.311	0.000	0.000	0.000	0.000
25	A	28	MET	0	-0.007	0.009	18.577	0.283	0.283	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.910	0.954	20.646	12.647	12.647	0.000	0.000	0.000	0.000
27	A	30	ASP	-1	-0.904	-0.949	20.778	-13.532	-13.532	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.057	-0.029	17.643	0.428	0.428	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.878	-0.936	22.248	-12.556	-12.556	0.000	0.000	0.000	0.000
30	A	33	GLN	0	-0.067	-0.035	25.532	0.414	0.414	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.911	0.959	22.397	14.052	14.052	0.000	0.000	0.000	0.000
32	A	35	THR	0	0.019	-0.019	24.720	0.107	0.107	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.840	-0.876	27.404	-10.557	-10.557	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.845	-0.909	29.868	-9.873	-9.873	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.052	-0.030	26.863	0.299	0.299	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.816	0.885	28.895	11.162	11.162	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.015	0.017	33.173	0.312	0.312	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.906	-0.955	34.002	-8.392	-8.392	0.000	0.000	0.000	0.000
39	A	42	ILE	0	-0.048	-0.029	31.580	0.242	0.242	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.916	-0.953	35.981	-7.768	-7.768	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.893	0.956	38.924	7.981	7.981	0.000	0.000	0.000	0.000
42	A	45	LEU	0	0.017	0.002	36.613	0.243	0.243	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.001	-0.003	39.562	0.191	0.191	0.000	0.000	0.000	0.000
44	A	47	THR	0	-0.014	-0.007	41.379	0.280	0.280	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.866	-0.914	43.473	-7.241	-7.241	0.000	0.000	0.000	0.000
46	A	49	TYR	0	-0.011	0.009	42.990	0.198	0.198	0.000	0.000	0.000	0.000
47	A	50	MET	0	-0.032	-0.022	45.042	0.228	0.228	0.000	0.000	0.000	0.000
48	A	51	SER	0	-0.089	-0.055	47.011	0.193	0.193	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.008	-0.024	47.707	0.141	0.141	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.013	0.000	46.917	0.109	0.109	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.879	0.939	48.913	5.860	5.860	0.000	0.000	0.000	0.000
52	A	55	SER	0	0.002	-0.007	52.533	0.091	0.091	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.045	0.012	46.160	0.031	0.031	0.000	0.000	0.000	0.000
54	A	57	SER	0	-0.019	-0.047	50.228	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	58	SER	0	0.008	-0.024	47.293	-0.117	-0.117	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.893	-0.937	45.583	-7.058	-7.058	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.827	-0.880	44.554	-6.639	-6.639	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.907	0.955	44.264	6.538	6.538	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.010	-0.007	39.744	-0.247	-0.247	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.014	-0.002	40.022	-0.265	-0.265	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.003	0.020	39.619	-0.210	-0.210	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.004	-0.010	38.926	-0.209	-0.209	0.000	0.000	0.000	0.000
63	A	66	LYS	1	0.924	0.970	35.948	8.222	8.222	0.000	0.000	0.000	0.000
64	A	67	GLN	0	-0.001	0.008	34.620	-0.345	-0.345	0.000	0.000	0.000	0.000
65	A	68	ILE	0	0.026	0.022	34.234	-0.283	-0.283	0.000	0.000	0.000	0.000
66	A	69	GLN	0	-0.030	-0.019	31.517	-0.333	-0.333	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.866	-0.943	30.272	-10.622	-10.622	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.024	0.001	29.292	-0.451	-0.451	0.000	0.000	0.000	0.000
69	A	72	TYR	0	0.025	-0.006	29.269	-0.377	-0.377	0.000	0.000	0.000	0.000
70	A	73	GLY	0	-0.020	-0.004	26.906	-0.368	-0.368	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.900	0.944	24.716	10.595	10.595	0.000	0.000	0.000	0.000
72	A	75	CYS	0	-0.042	-0.011	24.357	-0.505	-0.505	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.827	0.892	20.887	14.418	14.418	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.945	-0.962	20.478	-14.755	-14.755	0.000	0.000	0.000	0.000
75	A	78	PHE	0	0.017	-0.010	19.729	-0.594	-0.594	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.022	0.012	21.074	-0.113	-0.113	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.839	-0.905	17.396	-16.031	-16.031	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.884	-0.941	15.922	-19.663	-19.663	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.817	0.893	16.327	12.371	12.371	0.000	0.000	0.000	0.000
80	A	83	VAL	0	-0.014	0.001	16.892	-0.245	-0.245	0.000	0.000	0.000	0.000
81	A	84	GLN	0	-0.004	0.000	10.777	-2.058	-2.058	0.000	0.000	0.000	0.000
82	A	85	LEU	0	-0.007	0.002	13.034	-1.505	-1.505	0.000	0.000	0.000	0.000
83	A	86	ALA	0	-0.004	0.011	14.606	-0.275	-0.275	0.000	0.000	0.000	0.000
84	A	87	MET	0	-0.011	-0.005	13.177	0.483	0.483	0.000	0.000	0.000	0.000
85	A	88	GLN	0	0.056	0.031	8.767	1.221	1.221	0.000	0.000	0.000	0.000
86	A	89	THR	0	-0.020	-0.030	11.464	-0.375	-0.375	0.000	0.000	0.000	0.000
87	A	90	TYR	0	-0.023	-0.004	14.339	0.860	0.860	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.911	-0.971	10.677	-26.432	-26.432	0.000	0.000	0.000	0.000
89	A	92	MET	0	-0.071	-0.020	11.165	-0.732	-0.732	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.007	-0.012	12.361	0.872	0.872	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.844	-0.903	15.278	-17.137	-17.137	0.000	0.000	0.000	0.000
92	A	95	LYS	1	0.831	0.903	8.532	32.796	32.796	0.000	0.000	0.000	0.000
93	A	96	HIS	0	0.023	0.018	13.945	2.059	2.059	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.006	-0.006	17.453	0.908	0.908	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.862	0.901	16.774	17.941	17.941	0.000	0.000	0.000	0.000
96	A	99	ARG	1	0.874	0.941	17.307	17.098	17.098	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.066	-0.039	19.955	0.478	0.478	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.899	-0.940	22.985	-11.598	-11.598	0.000	0.000	0.000	0.000
99	A	102	THR	0	0.000	0.000	24.860	-0.120	-0.120	0.000	0.000	0.000	0.000
100	A	103	ASP	-1	-0.975	-0.977	27.153	-10.491	-10.491	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.170	-0.087	21.683	-0.269	-0.269	0.000	0.000	0.000	0.000
102	A	105	ALA	-1	-0.958	-0.963	21.436	-13.360	-13.360	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)