FMO DATABASE

FMODB ID: QMLYY

Calculation Name: 4FD9-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 4FD9

Chain ID: A

ChEMBL ID:

UniProt ID: Q80W49

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	92
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-667002.426965
FMO2-HF: Nuclear repulsion	630523.993381
FMO2-HF: Total energy	-36478.433584
FMO2-MP2: Total energy	-36585.18315

3D Structure

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.
-103.551	-95.789	5.123	-3.543	-9.341	-0.032

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 : 0.836 / q_NPA : 0.914

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	LEU	0	0.012	0.017	2.370	-2.757	0.262	1.361	-1.179	-3.200	-0.007
4	A	4	LYS	1	0.843	0.913	5.035	24.986	25.024	-0.001	-0.005	-0.031	0.000
48	A	48	GLY	0	0.000	-0.012	3.872	-1.714	-1.466	0.014	-0.081	-0.181	0.000
49	A	49	VAL	0	0.013	0.010	4.618	3.843	3.989	0.000	-0.038	-0.109	0.000
88	A	88	TYR	0	0.044	0.032	2.397	0.033	0.903	1.161	-0.450	-1.581	-0.004
89	A	89	LEU	0	-0.048	-0.035	4.621	1.871	2.006	-0.001	-0.036	-0.098	0.000
90	A	90	GLN	0	-0.006	-0.026	2.307	-13.234	-9.964	2.556	-1.928	-3.898	-0.021
91	A	91	ALA	0	-0.031	-0.005	3.542	4.126	4.162	0.033	0.174	-0.243	0.000
5	A	5	VAL	0	0.009	0.027	8.620	0.708	0.708	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.018	-0.014	11.399	0.309	0.309	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.000	0.004	15.041	0.421	0.421	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.036	0.000	17.431	0.265	0.265	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.779	-0.884	21.378	-10.556	-10.556	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.826	0.906	24.926	10.705	10.705	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.029	0.015	24.539	-0.428	-0.428	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.049	-0.027	24.596	0.048	0.048	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.028	-0.013	19.129	0.082	0.082	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.026	0.003	22.929	0.072	0.072	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.031	-0.021	25.547	-0.053	-0.053	0.000	0.000	0.000	0.000
16	A	16	HIS	0	0.009	0.006	24.972	-0.454	-0.454	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.000	-0.003	19.474	-0.138	-0.138	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.786	0.896	18.283	14.670	14.670	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.816	-0.897	14.147	-20.069	-20.069	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.031	-0.017	10.044	0.777	0.777	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.034	0.004	7.219	-1.571	-1.571	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.963	-0.969	7.013	-27.791	-27.791	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.002	0.004	5.704	2.411	2.411	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.001	0.020	9.791	1.271	1.271	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.791	-0.894	13.398	-14.591	-14.591	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.004	-0.024	15.362	0.841	0.841	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.020	0.013	16.947	-0.247	-0.247	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.012	-0.008	18.963	0.120	0.120	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.031	-0.030	20.155	0.416	0.416	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.014	-0.008	16.027	0.099	0.099	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.008	0.003	19.476	-0.137	-0.137	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.940	0.989	22.498	12.772	12.772	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.051	-0.015	25.179	0.332	0.332	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.866	-0.940	26.899	-9.840	-9.840	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.866	0.937	25.131	12.236	12.236	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.860	-0.924	23.632	-13.370	-13.370	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.008	0.003	21.252	0.451	0.451	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.017	-0.024	24.679	-0.137	-0.137	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.005	0.013	24.408	0.360	0.360	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.025	-0.032	18.517	-0.319	-0.319	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.022	0.019	22.675	0.242	0.242	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.032	-0.017	21.122	0.082	0.082	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.025	-0.022	14.797	-0.334	-0.334	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.878	0.939	14.768	15.795	15.795	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.035	-0.003	8.924	-0.666	-0.666	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.011	-0.016	10.045	0.469	0.469	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.017	0.020	5.940	-0.764	-0.764	0.000	0.000	0.000	0.000
50	A	50	TRP	0	-0.028	-0.029	5.702	-2.110	-2.110	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.023	-0.004	8.279	1.622	1.622	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.009	0.016	11.101	-0.453	-0.453	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.012	0.002	11.800	0.045	0.045	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.749	-0.845	16.677	-11.205	-11.205	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.830	0.887	19.687	11.538	11.538	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.757	-0.840	18.486	-13.271	-13.271	0.000	0.000	0.000	0.000
57	A	57	HIS	1	0.741	0.833	16.940	14.071	14.071	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.022	-0.007	12.387	0.164	0.164	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.894	0.958	15.703	13.653	13.653	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.011	0.004	19.024	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.000	-0.017	19.631	-0.521	-0.521	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.020	-0.011	14.716	-1.030	-1.030	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.024	0.015	15.728	0.471	0.471	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.013	0.002	10.408	-0.776	-0.776	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.004	-0.011	11.674	0.973	0.973	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.908	-0.964	9.866	-22.341	-22.341	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.872	-0.939	6.070	-34.613	-34.613	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.014	0.004	10.364	1.256	1.256	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.901	-0.923	13.926	-17.202	-17.202	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.009	-0.016	13.660	0.544	0.544	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.834	-0.929	19.024	-12.939	-12.939	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.770	-0.885	22.433	-10.808	-10.808	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.040	-0.024	23.053	-0.378	-0.378	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.117	-0.069	24.656	0.021	0.021	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.022	0.032	21.100	-0.129	-0.129	0.000	0.000	0.000	0.000
76	A	76	CYS	0	-0.026	-0.020	17.066	-0.643	-0.643	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.062	0.038	20.479	0.255	0.255	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.002	0.002	17.959	0.361	0.361	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.037	-0.017	19.957	0.121	0.121	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.061	-0.042	22.352	0.573	0.573	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.019	-0.010	23.821	0.547	0.547	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.044	-0.024	23.185	-0.383	-0.383	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.028	0.033	16.406	-0.203	-0.203	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.036	-0.021	18.983	0.074	0.074	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.050	-0.034	14.800	-0.196	-0.196	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.047	0.022	11.250	0.242	0.242	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.887	0.947	8.016	21.675	21.675	0.000	0.000	0.000	0.000
92	A	92	ASN	-1	-0.924	-0.956	5.778	-34.164	-34.164	0.000	0.000	0.000	0.000

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