FMO DATABASE

FMODB ID: MZKJZ

Calculation Name: 2F9Z-C-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2F9Z

Chain ID: C

ChEMBL ID:

UniProt ID: Q9X006

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	159
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1469052.923886
FMO2-HF: Nuclear repulsion	1408666.027265
FMO2-HF: Total energy	-60386.896621
FMO2-MP2: Total energy	-60558.127413

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(C:-1:ALA)

Summations of interaction energy for fragment #1(C:-1:ALA)

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.
35.987	37.197	-0.023	-0.409	-0.777	-0.001

Interaction energy analysis for fragmet #1(C:-1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.823 / q_NPA : 0.906

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	C	1	MET	0	0.026	0.021	3.790	6.762	7.972	-0.023	-0.409	-0.777	-0.001
4	C	2	LYS	1	0.874	0.925	6.248	35.914	35.914	0.000	0.000	0.000	0.000
5	C	3	LYS	1	0.913	0.965	9.215	19.362	19.362	0.000	0.000	0.000	0.000
6	C	4	VAL	0	0.040	0.031	12.754	0.532	0.532	0.000	0.000	0.000	0.000
7	C	5	ILE	0	-0.054	-0.026	15.738	0.396	0.396	0.000	0.000	0.000	0.000
8	C	6	GLY	0	0.072	0.045	19.339	-0.062	-0.062	0.000	0.000	0.000	0.000
9	C	7	ILE	0	0.044	0.012	22.745	-0.006	-0.006	0.000	0.000	0.000	0.000
10	C	8	GLY	0	0.014	0.005	26.199	0.323	0.323	0.000	0.000	0.000	0.000
11	C	9	GLU	-1	-0.932	-0.950	22.259	-13.178	-13.178	0.000	0.000	0.000	0.000
12	C	10	TYR	0	0.019	-0.017	21.720	0.048	0.048	0.000	0.000	0.000	0.000
13	C	11	ALA	0	-0.033	-0.007	16.430	-0.232	-0.232	0.000	0.000	0.000	0.000
14	C	12	VAL	0	0.020	0.008	17.545	0.075	0.075	0.000	0.000	0.000	0.000
15	C	13	MET	0	-0.028	0.006	11.049	-1.286	-1.286	0.000	0.000	0.000	0.000
16	C	14	LYS	1	0.974	0.986	11.571	20.667	20.667	0.000	0.000	0.000	0.000
17	C	15	ASN	0	0.026	-0.023	9.304	-0.008	-0.008	0.000	0.000	0.000	0.000
18	C	16	PRO	0	0.010	0.012	5.516	0.091	0.091	0.000	0.000	0.000	0.000
19	C	17	GLY	0	-0.021	-0.018	7.132	-4.616	-4.616	0.000	0.000	0.000	0.000
20	C	18	VAL	0	-0.041	-0.022	8.127	0.693	0.693	0.000	0.000	0.000	0.000
21	C	19	ILE	0	0.008	0.015	10.714	-0.159	-0.159	0.000	0.000	0.000	0.000
22	C	20	VAL	0	-0.009	-0.009	12.571	0.151	0.151	0.000	0.000	0.000	0.000
23	C	21	THR	0	-0.019	-0.024	15.404	1.007	1.007	0.000	0.000	0.000	0.000
24	C	22	LEU	0	0.032	0.010	16.838	-0.040	-0.040	0.000	0.000	0.000	0.000
25	C	23	GLY	0	0.027	0.021	20.562	0.403	0.403	0.000	0.000	0.000	0.000
26	C	24	LEU	0	-0.051	-0.023	22.403	0.395	0.395	0.000	0.000	0.000	0.000
27	C	25	GLY	0	0.079	0.033	25.744	0.126	0.126	0.000	0.000	0.000	0.000
28	C	26	SER	0	0.012	0.015	29.443	-0.179	-0.179	0.000	0.000	0.000	0.000
29	C	27	CYS	0	-0.043	-0.008	27.469	0.282	0.282	0.000	0.000	0.000	0.000
30	C	28	VAL	0	0.028	0.012	27.052	-0.129	-0.129	0.000	0.000	0.000	0.000
31	C	29	ALA	0	0.019	0.010	21.667	-0.063	-0.063	0.000	0.000	0.000	0.000
32	C	30	VAL	0	-0.008	-0.010	23.783	-0.048	-0.048	0.000	0.000	0.000	0.000
33	C	31	CYS	0	-0.025	0.000	19.743	-0.706	-0.706	0.000	0.000	0.000	0.000
34	C	32	MET	0	0.008	0.012	20.790	0.699	0.699	0.000	0.000	0.000	0.000
35	C	33	ARG	1	0.887	0.945	16.183	17.166	17.166	0.000	0.000	0.000	0.000
36	C	34	ASP	-1	-0.694	-0.804	19.319	-13.248	-13.248	0.000	0.000	0.000	0.000
37	C	35	PRO	0	0.022	0.009	18.223	-0.978	-0.978	0.000	0.000	0.000	0.000
38	C	36	VAL	0	-0.046	-0.018	18.303	-0.649	-0.649	0.000	0.000	0.000	0.000
39	C	37	ALA	0	-0.011	-0.010	18.863	-0.338	-0.338	0.000	0.000	0.000	0.000
40	C	38	LYS	1	0.848	0.927	14.074	17.969	17.969	0.000	0.000	0.000	0.000
41	C	39	VAL	0	0.004	-0.001	14.421	-1.638	-1.638	0.000	0.000	0.000	0.000
42	C	40	GLY	0	0.061	0.004	16.178	0.828	0.828	0.000	0.000	0.000	0.000
43	C	41	ALA	0	-0.035	-0.014	16.777	-0.686	-0.686	0.000	0.000	0.000	0.000
44	C	42	MET	0	-0.002	0.005	17.278	0.156	0.156	0.000	0.000	0.000	0.000
45	C	43	ALA	0	0.035	0.008	20.145	0.075	0.075	0.000	0.000	0.000	0.000
46	C	44	HIS	0	-0.020	-0.006	22.754	0.649	0.649	0.000	0.000	0.000	0.000
47	C	45	VAL	0	0.012	0.016	24.727	0.394	0.394	0.000	0.000	0.000	0.000
48	C	46	MET	0	0.014	-0.003	28.346	-0.018	-0.018	0.000	0.000	0.000	0.000
49	C	47	LEU	0	-0.044	-0.010	30.703	0.329	0.329	0.000	0.000	0.000	0.000
50	C	48	PRO	0	0.024	0.006	33.471	-0.195	-0.195	0.000	0.000	0.000	0.000
51	C	49	ASP	-1	-0.880	-0.962	35.429	-8.437	-8.437	0.000	0.000	0.000	0.000
52	C	50	SER	0	-0.055	-0.066	35.470	0.176	0.176	0.000	0.000	0.000	0.000
53	C	51	GLY	0	-0.021	-0.002	37.300	0.117	0.117	0.000	0.000	0.000	0.000
54	C	52	GLY	0	-0.038	-0.002	39.328	0.196	0.196	0.000	0.000	0.000	0.000
55	C	53	LYS	1	0.893	0.951	37.179	8.530	8.530	0.000	0.000	0.000	0.000
56	C	54	THR	0	-0.002	-0.006	35.476	-0.183	-0.183	0.000	0.000	0.000	0.000
57	C	55	ASP	-1	-0.797	-0.912	33.235	-9.055	-9.055	0.000	0.000	0.000	0.000
58	C	56	LYS	1	0.865	0.940	26.687	11.524	11.524	0.000	0.000	0.000	0.000
59	C	57	PRO	0	0.077	0.035	26.871	-0.006	-0.006	0.000	0.000	0.000	0.000
60	C	58	GLY	0	0.002	-0.011	25.973	0.057	0.057	0.000	0.000	0.000	0.000
61	C	59	LYS	1	0.842	0.931	26.898	9.233	9.233	0.000	0.000	0.000	0.000
62	C	60	TYR	0	-0.008	-0.002	29.963	0.121	0.121	0.000	0.000	0.000	0.000
63	C	61	ALA	0	0.048	0.024	30.848	-0.223	-0.223	0.000	0.000	0.000	0.000
64	C	62	ASP	-1	-0.776	-0.858	31.319	-9.428	-9.428	0.000	0.000	0.000	0.000
65	C	63	THR	0	0.000	-0.002	31.633	-0.251	-0.251	0.000	0.000	0.000	0.000
66	C	64	ALA	0	0.010	0.029	27.271	-0.319	-0.319	0.000	0.000	0.000	0.000
67	C	65	VAL	0	0.008	-0.004	27.121	-0.442	-0.442	0.000	0.000	0.000	0.000
68	C	66	LYS	1	0.944	0.984	27.871	9.490	9.490	0.000	0.000	0.000	0.000
69	C	67	THR	0	-0.024	-0.030	25.463	-0.042	-0.042	0.000	0.000	0.000	0.000
70	C	68	LEU	0	-0.020	-0.017	22.466	-0.342	-0.342	0.000	0.000	0.000	0.000
71	C	69	VAL	0	0.005	0.005	24.099	-0.357	-0.357	0.000	0.000	0.000	0.000
72	C	70	GLU	-1	-0.896	-0.951	26.675	-10.406	-10.406	0.000	0.000	0.000	0.000
73	C	71	GLU	-1	-0.871	-0.931	22.062	-12.595	-12.595	0.000	0.000	0.000	0.000
74	C	72	LEU	0	0.026	0.014	19.198	-0.502	-0.502	0.000	0.000	0.000	0.000
75	C	73	LYS	1	0.862	0.941	22.306	10.585	10.585	0.000	0.000	0.000	0.000
76	C	74	LYS	1	0.798	0.896	24.157	11.510	11.510	0.000	0.000	0.000	0.000
77	C	75	MET	0	-0.039	-0.004	18.389	-0.601	-0.601	0.000	0.000	0.000	0.000
78	C	76	GLY	0	0.005	0.004	20.446	-0.614	-0.614	0.000	0.000	0.000	0.000
79	C	77	ALA	0	-0.056	-0.027	21.988	0.215	0.215	0.000	0.000	0.000	0.000
80	C	78	LYS	1	0.892	0.939	23.335	12.261	12.261	0.000	0.000	0.000	0.000
81	C	79	VAL	0	0.033	0.018	26.141	-0.356	-0.356	0.000	0.000	0.000	0.000
82	C	80	GLU	-1	-0.851	-0.941	28.379	-10.626	-10.626	0.000	0.000	0.000	0.000
83	C	81	ARG	1	0.802	0.882	23.088	13.014	13.014	0.000	0.000	0.000	0.000
84	C	82	LEU	0	-0.044	-0.014	22.959	-0.680	-0.680	0.000	0.000	0.000	0.000
85	C	83	GLU	-1	-0.844	-0.915	21.510	-14.251	-14.251	0.000	0.000	0.000	0.000
86	C	84	ALA	0	-0.012	-0.019	22.347	-0.693	-0.693	0.000	0.000	0.000	0.000
87	C	85	LYS	1	0.782	0.874	19.336	16.071	16.071	0.000	0.000	0.000	0.000
88	C	86	ILE	0	-0.038	-0.018	23.577	-0.115	-0.115	0.000	0.000	0.000	0.000
89	C	87	ALA	0	0.085	0.037	22.829	0.000	0.000	0.000	0.000	0.000	0.000
90	C	88	GLY	0	0.018	0.024	24.872	-0.251	-0.251	0.000	0.000	0.000	0.000
91	C	89	GLY	0	0.006	0.012	27.050	0.283	0.283	0.000	0.000	0.000	0.000
92	C	90	ALA	0	-0.016	0.004	29.931	0.361	0.361	0.000	0.000	0.000	0.000
93	C	91	SER	0	-0.044	-0.033	31.738	0.133	0.133	0.000	0.000	0.000	0.000
94	C	92	MET	0	-0.053	-0.002	30.149	-0.009	-0.009	0.000	0.000	0.000	0.000
95	C	93	PHE	0	0.023	0.012	33.563	0.169	0.169	0.000	0.000	0.000	0.000
96	C	94	GLU	-1	-0.888	-0.948	37.442	-7.830	-7.830	0.000	0.000	0.000	0.000
97	C	95	SER	0	-0.046	-0.026	38.769	0.023	0.023	0.000	0.000	0.000	0.000
98	C	96	LYS	1	0.973	0.995	41.087	6.699	6.699	0.000	0.000	0.000	0.000
99	C	97	GLY	0	-0.004	-0.007	44.131	0.082	0.082	0.000	0.000	0.000	0.000
100	C	98	MET	0	-0.022	-0.012	42.419	-0.108	-0.108	0.000	0.000	0.000	0.000
101	C	99	ASN	0	0.010	-0.011	37.417	-0.350	-0.350	0.000	0.000	0.000	0.000
102	C	100	ILE	0	0.061	0.010	35.250	-0.051	-0.051	0.000	0.000	0.000	0.000
103	C	101	GLY	0	0.019	0.030	33.354	-0.200	-0.200	0.000	0.000	0.000	0.000
104	C	102	ALA	0	0.025	0.011	33.736	-0.186	-0.186	0.000	0.000	0.000	0.000
105	C	103	ARG	1	0.956	0.978	35.928	7.848	7.848	0.000	0.000	0.000	0.000
106	C	104	ASN	0	-0.022	-0.019	31.504	0.200	0.200	0.000	0.000	0.000	0.000
107	C	105	VAL	0	0.030	0.018	30.848	-0.165	-0.165	0.000	0.000	0.000	0.000
108	C	106	GLU	-1	-0.968	-0.978	32.728	-8.264	-8.264	0.000	0.000	0.000	0.000
109	C	107	ALA	0	0.022	0.008	34.819	0.010	0.010	0.000	0.000	0.000	0.000
110	C	108	VAL	0	-0.004	-0.006	28.558	-0.070	-0.070	0.000	0.000	0.000	0.000
111	C	109	LYS	1	0.818	0.886	31.660	9.861	9.861	0.000	0.000	0.000	0.000
112	C	110	LYS	1	0.831	0.909	33.110	8.419	8.419	0.000	0.000	0.000	0.000
113	C	111	HIS	0	0.032	0.011	32.907	0.242	0.242	0.000	0.000	0.000	0.000
114	C	112	LEU	0	-0.014	-0.004	27.462	-0.097	-0.097	0.000	0.000	0.000	0.000
115	C	113	LYS	1	0.942	0.978	31.473	8.672	8.672	0.000	0.000	0.000	0.000
116	C	114	ASP	-1	-0.846	-0.909	34.593	-8.426	-8.426	0.000	0.000	0.000	0.000
117	C	115	PHE	0	-0.046	-0.030	31.294	0.092	0.092	0.000	0.000	0.000	0.000
118	C	116	GLY	0	-0.020	0.000	32.408	-0.121	-0.121	0.000	0.000	0.000	0.000
119	C	117	ILE	0	-0.042	-0.015	27.075	-0.213	-0.213	0.000	0.000	0.000	0.000
120	C	118	LYS	1	0.933	0.960	28.667	10.159	10.159	0.000	0.000	0.000	0.000
121	C	119	LEU	0	-0.010	-0.002	26.712	-0.430	-0.430	0.000	0.000	0.000	0.000
122	C	120	LEU	0	-0.022	-0.015	22.954	0.387	0.387	0.000	0.000	0.000	0.000
123	C	121	ALA	0	0.010	0.009	23.893	0.129	0.129	0.000	0.000	0.000	0.000
124	C	122	GLU	-1	-0.854	-0.928	25.766	-10.597	-10.597	0.000	0.000	0.000	0.000
125	C	123	ASP	-1	-0.785	-0.880	24.601	-12.346	-12.346	0.000	0.000	0.000	0.000
126	C	124	THR	0	-0.016	-0.041	26.574	-0.114	-0.114	0.000	0.000	0.000	0.000
127	C	125	GLY	0	-0.004	0.020	29.302	0.292	0.292	0.000	0.000	0.000	0.000
128	C	126	GLY	0	0.050	0.020	31.337	-0.238	-0.238	0.000	0.000	0.000	0.000
129	C	127	ASN	0	0.004	-0.017	32.643	-0.073	-0.073	0.000	0.000	0.000	0.000
130	C	128	ARG	0	-0.012	0.010	28.182	0.338	0.338	0.000	0.000	0.000	0.000
131	C	129	ALA	0	0.019	-0.010	26.611	-0.093	-0.093	0.000	0.000	0.000	0.000
132	C	130	ARG	0	-0.003	0.026	23.142	-0.084	-0.084	0.000	0.000	0.000	0.000
133	C	131	SER	0	-0.102	-0.031	18.371	-0.327	-0.327	0.000	0.000	0.000	0.000
134	C	132	VAL	0	0.052	0.013	18.130	-0.058	-0.058	0.000	0.000	0.000	0.000
135	C	133	GLU	-1	-0.799	-0.888	11.596	-26.843	-26.843	0.000	0.000	0.000	0.000
136	C	134	TYR	0	0.029	0.011	14.841	-0.003	-0.003	0.000	0.000	0.000	0.000
137	C	135	ASN	0	0.026	0.027	8.749	0.510	0.510	0.000	0.000	0.000	0.000
138	C	136	ILE	0	-0.044	-0.009	12.034	1.758	1.758	0.000	0.000	0.000	0.000
139	C	137	GLU	-1	-0.918	-0.950	8.164	-32.988	-32.988	0.000	0.000	0.000	0.000
140	C	138	THR	0	-0.045	-0.051	11.077	2.369	2.369	0.000	0.000	0.000	0.000
141	C	139	GLY	0	-0.013	-0.013	13.728	1.579	1.579	0.000	0.000	0.000	0.000
142	C	140	LYS	1	0.956	0.997	14.275	20.605	20.605	0.000	0.000	0.000	0.000
143	C	141	LEU	0	-0.034	-0.016	15.529	-1.153	-1.153	0.000	0.000	0.000	0.000
144	C	142	LEU	0	0.003	0.020	13.011	0.747	0.747	0.000	0.000	0.000	0.000
145	C	143	VAL	0	-0.003	-0.017	16.535	-0.298	-0.298	0.000	0.000	0.000	0.000
146	C	144	ARG	1	0.807	0.895	13.704	19.904	19.904	0.000	0.000	0.000	0.000
147	C	145	LYS	0	-0.033	-0.046	20.584	0.144	0.144	0.000	0.000	0.000	0.000
148	C	146	VAL	0	-0.010	0.000	23.704	0.521	0.521	0.000	0.000	0.000	0.000
149	C	147	GLY	0	0.030	0.020	25.747	0.406	0.406	0.000	0.000	0.000	0.000
150	C	148	GLY	0	-0.035	-0.013	28.908	-0.039	-0.039	0.000	0.000	0.000	0.000
151	C	149	GLY	0	-0.019	-0.017	30.979	0.331	0.331	0.000	0.000	0.000	0.000
152	C	150	GLU	-1	-0.926	-0.976	26.773	-11.168	-11.168	0.000	0.000	0.000	0.000
153	C	151	GLN	0	-0.059	-0.021	27.199	-0.445	-0.445	0.000	0.000	0.000	0.000
154	C	152	LEU	0	-0.001	0.008	24.907	-0.080	-0.080	0.000	0.000	0.000	0.000
155	C	153	GLU	-1	-0.806	-0.919	20.220	-15.144	-15.144	0.000	0.000	0.000	0.000
156	C	154	ILE	0	-0.014	-0.009	16.119	-0.302	-0.302	0.000	0.000	0.000	0.000
157	C	155	LYS	0	-0.028	-0.011	19.980	0.444	0.444	0.000	0.000	0.000	0.000
158	C	156	GLU	-1	-0.941	-0.988	13.937	-22.652	-22.652	0.000	0.000	0.000	0.000
159	C	157	ILE	-1	-0.829	-0.888	18.527	-15.520	-15.520	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:-1:ALA)