FMO DATABASE

FMODB ID: 3MKZL

Calculation Name: 2F4W-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2F4W

Chain ID: B

ChEMBL ID:

UniProt ID: Q8N2K1

Base Structure: X-ray

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	161
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1705413.249553
FMO2-HF: Nuclear repulsion	1640204.063406
FMO2-HF: Total energy	-65209.186146
FMO2-MP2: Total energy	-65398.860916

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:11:THR)

Summations of interaction energy for fragment #1(A:11:THR)

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.
50.035	55.122	8.12	-5.053	-8.154	-0.042

Interaction energy analysis for fragmet #1(A:11:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.855 / q_NPA : 0.918

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	13	ALA	0	0.108	0.067	2.544	-3.130	-0.969	1.091	-1.346	-1.906	-0.014
4	A	14	THR	0	0.008	-0.010	4.977	0.217	0.328	-0.001	-0.004	-0.105	0.000
5	A	15	GLN	0	-0.002	0.009	2.192	-15.097	-14.229	5.189	-2.719	-3.338	-0.024
6	A	16	ARG	1	0.843	0.904	2.271	38.715	39.566	1.773	-0.762	-1.862	-0.003
7	A	17	LEU	0	0.022	0.016	3.684	4.223	4.245	0.046	0.058	-0.126	0.000
9	A	19	GLN	0	-0.020	-0.010	3.568	-3.354	-2.890	0.014	-0.154	-0.325	-0.001
62	A	72	PRO	0	-0.027	-0.029	3.687	-6.050	-5.825	0.004	-0.048	-0.181	0.000
63	A	73	PHE	0	0.027	0.001	3.774	1.889	2.274	0.004	-0.078	-0.311	0.000
8	A	18	LYS	1	0.973	0.987	6.772	29.401	29.401	0.000	0.000	0.000	0.000
10	A	20	ASP	-1	-0.775	-0.901	7.320	-26.185	-26.185	0.000	0.000	0.000	0.000
11	A	21	TYR	0	-0.096	-0.052	9.177	1.597	1.597	0.000	0.000	0.000	0.000
12	A	22	LEU	0	0.007	-0.009	9.742	1.234	1.234	0.000	0.000	0.000	0.000
13	A	23	ARG	1	0.893	0.946	7.489	26.788	26.788	0.000	0.000	0.000	0.000
14	A	24	ILE	0	-0.009	-0.007	12.573	1.038	1.038	0.000	0.000	0.000	0.000
15	A	25	LYS	1	0.838	0.912	15.042	15.922	15.922	0.000	0.000	0.000	0.000
16	A	26	LYS	1	0.914	0.969	15.610	16.389	16.389	0.000	0.000	0.000	0.000
17	A	27	ASP	-1	-0.985	-0.988	15.953	-14.844	-14.844	0.000	0.000	0.000	0.000
18	A	28	PRO	0	0.008	0.008	17.221	-0.574	-0.574	0.000	0.000	0.000	0.000
19	A	29	VAL	0	0.000	0.003	17.991	0.224	0.224	0.000	0.000	0.000	0.000
20	A	30	PRO	0	0.035	-0.001	20.551	0.255	0.255	0.000	0.000	0.000	0.000
21	A	31	TYR	0	-0.066	-0.042	23.748	-0.299	-0.299	0.000	0.000	0.000	0.000
22	A	32	ILE	0	-0.006	0.016	19.535	0.035	0.035	0.000	0.000	0.000	0.000
23	A	33	CYS	0	0.002	0.019	21.105	-0.276	-0.276	0.000	0.000	0.000	0.000
24	A	34	ALA	0	0.008	-0.018	17.129	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	35	GLU	-1	-0.743	-0.832	17.259	-15.060	-15.060	0.000	0.000	0.000	0.000
26	A	36	PRO	0	-0.053	-0.014	13.453	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	37	LEU	0	0.035	0.013	15.581	0.835	0.835	0.000	0.000	0.000	0.000
28	A	38	PRO	0	0.032	0.016	16.621	-1.003	-1.003	0.000	0.000	0.000	0.000
29	A	39	SER	0	-0.017	-0.013	18.113	0.200	0.200	0.000	0.000	0.000	0.000
30	A	40	ASN	0	-0.020	-0.020	14.382	-1.376	-1.376	0.000	0.000	0.000	0.000
31	A	41	ILE	0	0.030	0.026	9.236	-0.094	-0.094	0.000	0.000	0.000	0.000
32	A	42	LEU	0	-0.027	-0.019	8.915	-1.318	-1.318	0.000	0.000	0.000	0.000
33	A	43	GLU	-1	-0.795	-0.880	12.219	-13.795	-13.795	0.000	0.000	0.000	0.000
34	A	44	TRP	0	0.000	0.003	10.524	0.357	0.357	0.000	0.000	0.000	0.000
35	A	45	HIS	1	0.804	0.876	16.012	13.867	13.867	0.000	0.000	0.000	0.000
36	A	46	TYR	0	-0.018	-0.024	18.906	-0.435	-0.435	0.000	0.000	0.000	0.000
37	A	47	VAL	0	0.033	0.008	20.784	0.483	0.483	0.000	0.000	0.000	0.000
38	A	48	VAL	0	0.008	0.014	23.601	-0.309	-0.309	0.000	0.000	0.000	0.000
39	A	49	ARG	1	0.876	0.942	25.681	9.930	9.930	0.000	0.000	0.000	0.000
40	A	50	GLY	0	-0.003	-0.021	28.877	-0.163	-0.163	0.000	0.000	0.000	0.000
41	A	51	PRO	0	-0.007	-0.005	29.200	0.235	0.235	0.000	0.000	0.000	0.000
42	A	52	GLU	-1	-0.748	-0.853	31.929	-8.839	-8.839	0.000	0.000	0.000	0.000
43	A	53	MET	0	-0.034	-0.019	35.009	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	54	THR	0	-0.023	-0.014	32.483	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	55	PRO	0	-0.068	-0.056	35.297	0.190	0.190	0.000	0.000	0.000	0.000
46	A	56	TYR	0	0.011	-0.011	32.248	0.173	0.173	0.000	0.000	0.000	0.000
47	A	57	GLU	-1	-0.886	-0.909	34.388	-7.962	-7.962	0.000	0.000	0.000	0.000
48	A	58	GLY	0	-0.027	-0.013	34.652	0.211	0.211	0.000	0.000	0.000	0.000
49	A	59	GLY	0	0.041	0.018	34.070	0.078	0.078	0.000	0.000	0.000	0.000
50	A	60	TYR	0	-0.076	-0.080	29.333	-0.159	-0.159	0.000	0.000	0.000	0.000
51	A	61	TYR	0	0.007	-0.017	27.740	0.200	0.200	0.000	0.000	0.000	0.000
52	A	62	HIS	0	0.060	0.057	24.114	-0.932	-0.932	0.000	0.000	0.000	0.000
53	A	63	GLY	0	0.026	0.001	23.361	0.328	0.328	0.000	0.000	0.000	0.000
54	A	64	LYS	1	0.805	0.908	19.104	13.479	13.479	0.000	0.000	0.000	0.000
55	A	65	LEU	0	0.016	0.022	14.608	0.143	0.143	0.000	0.000	0.000	0.000
56	A	66	ILE	0	-0.009	-0.011	15.333	-0.222	-0.222	0.000	0.000	0.000	0.000
57	A	67	PHE	0	0.013	-0.005	10.074	-0.151	-0.151	0.000	0.000	0.000	0.000
58	A	68	PRO	0	0.006	0.022	10.707	0.398	0.398	0.000	0.000	0.000	0.000
59	A	69	ARG	1	0.955	0.967	9.388	24.596	24.596	0.000	0.000	0.000	0.000
60	A	70	GLU	-1	-0.806	-0.909	8.066	-28.898	-28.898	0.000	0.000	0.000	0.000
61	A	71	PHE	0	0.011	0.041	6.183	-1.860	-1.860	0.000	0.000	0.000	0.000
64	A	74	LYS	1	0.852	0.926	8.491	25.423	25.423	0.000	0.000	0.000	0.000
65	A	75	PRO	0	0.062	0.040	10.614	-1.642	-1.642	0.000	0.000	0.000	0.000
66	A	76	PRO	0	-0.023	-0.013	11.972	0.124	0.124	0.000	0.000	0.000	0.000
67	A	77	SER	0	-0.030	-0.002	14.063	1.286	1.286	0.000	0.000	0.000	0.000
68	A	78	ILE	0	0.041	0.020	17.591	-0.375	-0.375	0.000	0.000	0.000	0.000
69	A	79	TYR	0	0.014	0.009	19.500	0.309	0.309	0.000	0.000	0.000	0.000
70	A	80	MET	0	0.030	0.033	22.562	-0.143	-0.143	0.000	0.000	0.000	0.000
71	A	81	ILE	0	-0.027	-0.007	23.977	0.141	0.141	0.000	0.000	0.000	0.000
72	A	82	THR	0	0.025	0.018	27.586	0.204	0.204	0.000	0.000	0.000	0.000
73	A	83	PRO	0	-0.026	-0.021	30.373	-0.116	-0.116	0.000	0.000	0.000	0.000
74	A	84	ASN	0	0.061	0.024	30.464	0.130	0.130	0.000	0.000	0.000	0.000
75	A	85	GLY	0	0.023	0.011	32.934	0.104	0.104	0.000	0.000	0.000	0.000
76	A	86	ARG	1	0.816	0.938	29.906	10.131	10.131	0.000	0.000	0.000	0.000
77	A	87	PHE	0	0.056	-0.006	26.831	-0.115	-0.115	0.000	0.000	0.000	0.000
78	A	88	LYS	1	0.938	0.979	30.118	9.271	9.271	0.000	0.000	0.000	0.000
79	A	89	CYS	0	-0.024	-0.009	28.764	-0.304	-0.304	0.000	0.000	0.000	0.000
80	A	90	ASN	0	-0.029	-0.030	26.395	-0.114	-0.114	0.000	0.000	0.000	0.000
81	A	91	THR	0	-0.064	-0.026	26.670	-0.087	-0.087	0.000	0.000	0.000	0.000
82	A	92	ARG	1	0.930	0.949	19.852	13.977	13.977	0.000	0.000	0.000	0.000
83	A	93	LEU	0	0.047	0.031	23.221	0.259	0.259	0.000	0.000	0.000	0.000
84	A	94	CYS	0	-0.070	-0.035	22.007	-0.622	-0.622	0.000	0.000	0.000	0.000
85	A	95	LEU	0	0.026	0.036	22.000	-0.303	-0.303	0.000	0.000	0.000	0.000
86	A	96	SER	0	-0.022	-0.022	16.374	0.105	0.105	0.000	0.000	0.000	0.000
87	A	97	ILE	0	-0.055	-0.036	17.644	-0.794	-0.794	0.000	0.000	0.000	0.000
88	A	98	THR	0	-0.026	-0.017	20.068	0.511	0.511	0.000	0.000	0.000	0.000
89	A	99	ASP	-1	-0.818	-0.917	17.031	-15.687	-15.687	0.000	0.000	0.000	0.000
90	A	100	PHE	0	0.008	0.000	16.852	-0.855	-0.855	0.000	0.000	0.000	0.000
91	A	101	HIS	0	-0.050	-0.026	19.265	0.131	0.131	0.000	0.000	0.000	0.000
92	A	102	PRO	0	-0.036	-0.006	21.670	0.343	0.343	0.000	0.000	0.000	0.000
93	A	103	ASP	-1	-0.850	-0.911	17.047	-17.128	-17.128	0.000	0.000	0.000	0.000
94	A	104	THR	0	-0.052	-0.045	15.327	0.414	0.414	0.000	0.000	0.000	0.000
95	A	105	TRP	0	-0.025	-0.023	10.338	0.603	0.603	0.000	0.000	0.000	0.000
96	A	106	ASN	0	0.024	0.012	12.282	-2.592	-2.592	0.000	0.000	0.000	0.000
97	A	107	PRO	0	-0.020	-0.006	7.028	-0.567	-0.567	0.000	0.000	0.000	0.000
98	A	108	ALA	0	0.008	0.002	7.382	-4.381	-4.381	0.000	0.000	0.000	0.000
99	A	109	TRP	0	0.032	0.042	9.401	-0.264	-0.264	0.000	0.000	0.000	0.000
100	A	110	SER	0	0.010	0.013	9.281	-2.257	-2.257	0.000	0.000	0.000	0.000
101	A	111	VAL	0	0.007	-0.009	10.417	1.359	1.359	0.000	0.000	0.000	0.000
102	A	112	SER	0	0.019	0.007	12.637	0.724	0.724	0.000	0.000	0.000	0.000
103	A	113	THR	0	-0.015	0.010	13.608	1.005	1.005	0.000	0.000	0.000	0.000
104	A	114	ILE	0	0.038	0.017	11.991	0.802	0.802	0.000	0.000	0.000	0.000
105	A	115	LEU	0	-0.038	-0.019	16.164	0.823	0.823	0.000	0.000	0.000	0.000
106	A	116	THR	0	0.043	0.012	18.424	0.976	0.976	0.000	0.000	0.000	0.000
107	A	117	GLY	0	0.053	0.043	19.284	0.718	0.718	0.000	0.000	0.000	0.000
108	A	118	LEU	0	-0.072	-0.038	20.345	0.597	0.597	0.000	0.000	0.000	0.000
109	A	119	LEU	0	0.007	0.002	22.180	0.582	0.582	0.000	0.000	0.000	0.000
110	A	120	SER	0	-0.009	-0.017	23.580	0.607	0.607	0.000	0.000	0.000	0.000
111	A	121	PHE	0	0.047	0.011	24.290	0.449	0.449	0.000	0.000	0.000	0.000
112	A	122	MET	0	-0.053	-0.009	26.368	0.280	0.280	0.000	0.000	0.000	0.000
113	A	123	VAL	0	-0.032	-0.018	28.227	0.452	0.452	0.000	0.000	0.000	0.000
114	A	124	GLU	-1	-0.940	-0.946	28.380	-10.248	-10.248	0.000	0.000	0.000	0.000
115	A	125	LYS	1	0.938	0.945	31.347	8.083	8.083	0.000	0.000	0.000	0.000
116	A	126	GLY	0	0.042	0.046	31.355	0.166	0.166	0.000	0.000	0.000	0.000
117	A	127	PRO	0	0.050	0.017	31.190	-0.208	-0.208	0.000	0.000	0.000	0.000
118	A	128	THR	0	0.039	0.006	25.856	-0.331	-0.331	0.000	0.000	0.000	0.000
119	A	129	LEU	0	0.022	0.014	24.542	0.328	0.328	0.000	0.000	0.000	0.000
120	A	130	GLY	0	0.025	0.006	26.952	-0.300	-0.300	0.000	0.000	0.000	0.000
121	A	131	SER	0	-0.023	-0.001	28.724	0.181	0.181	0.000	0.000	0.000	0.000
122	A	132	ILE	0	-0.060	-0.040	30.718	0.169	0.169	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.905	-0.935	34.309	-8.055	-8.055	0.000	0.000	0.000	0.000
124	A	134	THR	0	-0.037	-0.046	36.980	0.161	0.161	0.000	0.000	0.000	0.000
125	A	135	SER	0	0.049	0.034	39.474	-0.075	-0.075	0.000	0.000	0.000	0.000
126	A	136	ASP	-1	-0.817	-0.920	39.272	-7.974	-7.974	0.000	0.000	0.000	0.000
127	A	137	PHE	0	0.005	-0.005	40.570	-0.093	-0.093	0.000	0.000	0.000	0.000
128	A	138	THR	0	-0.014	-0.009	39.152	0.035	0.035	0.000	0.000	0.000	0.000
129	A	139	LYS	1	0.826	0.919	35.415	8.144	8.144	0.000	0.000	0.000	0.000
130	A	140	ARG	1	0.973	0.993	37.338	7.505	7.505	0.000	0.000	0.000	0.000
131	A	141	GLN	0	0.012	0.018	39.805	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	142	LEU	0	-0.015	-0.018	35.911	-0.035	-0.035	0.000	0.000	0.000	0.000
133	A	143	ALA	0	-0.004	0.011	35.512	-0.176	-0.176	0.000	0.000	0.000	0.000
134	A	144	VAL	0	0.039	0.034	36.580	-0.100	-0.100	0.000	0.000	0.000	0.000
135	A	145	GLN	0	-0.045	-0.037	38.497	-0.149	-0.149	0.000	0.000	0.000	0.000
136	A	146	SER	0	-0.059	-0.038	33.007	-0.126	-0.126	0.000	0.000	0.000	0.000
137	A	147	LEU	0	0.044	0.028	34.113	-0.200	-0.200	0.000	0.000	0.000	0.000
138	A	148	ALA	0	0.026	0.005	35.693	-0.046	-0.046	0.000	0.000	0.000	0.000
139	A	149	PHE	0	-0.052	-0.032	30.895	0.032	0.032	0.000	0.000	0.000	0.000
140	A	150	ASN	0	0.030	0.004	30.599	-0.182	-0.182	0.000	0.000	0.000	0.000
141	A	151	LEU	0	0.020	0.007	31.808	-0.157	-0.157	0.000	0.000	0.000	0.000
142	A	152	LYS	1	0.900	0.960	34.319	7.992	7.992	0.000	0.000	0.000	0.000
143	A	153	ASP	-1	-0.844	-0.907	28.475	-10.602	-10.602	0.000	0.000	0.000	0.000
144	A	154	LYS	1	0.942	0.958	29.706	9.789	9.789	0.000	0.000	0.000	0.000
145	A	155	VAL	0	-0.006	-0.002	24.026	-0.218	-0.218	0.000	0.000	0.000	0.000
146	A	156	PHE	0	-0.017	-0.018	25.573	-0.400	-0.400	0.000	0.000	0.000	0.000
147	A	157	CYS	0	-0.024	-0.026	27.018	-0.045	-0.045	0.000	0.000	0.000	0.000
148	A	158	GLU	-1	-0.942	-0.954	25.753	-10.779	-10.779	0.000	0.000	0.000	0.000
149	A	159	LEU	0	-0.046	-0.022	20.883	-0.346	-0.346	0.000	0.000	0.000	0.000
150	A	160	PHE	0	-0.015	-0.013	21.218	-0.467	-0.467	0.000	0.000	0.000	0.000
151	A	161	PRO	0	0.050	0.028	25.662	0.365	0.365	0.000	0.000	0.000	0.000
152	A	162	GLU	-1	-0.869	-0.942	26.714	-9.893	-9.893	0.000	0.000	0.000	0.000
153	A	163	VAL	0	-0.022	-0.014	26.313	0.216	0.216	0.000	0.000	0.000	0.000
154	A	164	VAL	0	-0.060	-0.026	29.374	0.311	0.311	0.000	0.000	0.000	0.000
155	A	165	GLU	-1	-0.899	-0.936	31.924	-8.166	-8.166	0.000	0.000	0.000	0.000
156	A	166	GLU	-1	-0.765	-0.870	29.706	-9.591	-9.591	0.000	0.000	0.000	0.000
157	A	167	ILE	0	-0.064	-0.038	31.483	0.210	0.210	0.000	0.000	0.000	0.000
158	A	168	LYS	1	0.907	0.951	34.964	8.266	8.266	0.000	0.000	0.000	0.000
159	A	169	GLN	0	-0.070	-0.028	35.893	0.247	0.247	0.000	0.000	0.000	0.000
160	A	170	LYS	1	0.849	0.940	35.942	8.254	8.254	0.000	0.000	0.000	0.000
161	A	171	GLN	-1	-0.968	-0.969	39.052	-7.051	-7.051	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:THR)