FMO DATABASE

FMODB ID: 86J9Y

Calculation Name: 2OZX-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OZX

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NRX4

Base Structure: SolutionNMR

Registration Date: 2025-10-12

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	125
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1024079.746439
FMO2-HF: Nuclear repulsion	974804.354494
FMO2-HF: Total energy	-49275.391945
FMO2-MP2: Total energy	-49416.81064

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.
-75.841	-68.583	4.315	-4.349	-7.225	-0.039

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 : 0.835 / q_NPA : 0.928

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	VAL	0	0.011	0.005	2.527	-5.373	-2.044	1.501	-2.076	-2.754	-0.018
4	A	4	ALA	0	0.044	0.030	4.752	0.389	0.519	-0.001	-0.005	-0.123	0.000
32	A	32	ARG	1	0.915	0.933	2.204	37.647	38.545	1.277	-0.500	-1.675	0.001
33	A	33	SER	0	-0.008	-0.006	3.772	-0.172	-0.009	0.004	0.019	-0.186	0.000
66	A	66	LYS	1	0.861	0.937	4.247	21.576	21.755	-0.001	-0.032	-0.146	0.000
67	A	67	GLN	0	-0.067	-0.040	2.478	-14.852	-13.175	1.404	-1.305	-1.777	-0.018
68	A	68	GLY	0	-0.084	-0.027	3.161	-6.634	-5.792	0.132	-0.443	-0.531	-0.004
69	A	69	CYS	0	-0.077	-0.039	4.689	3.350	3.390	-0.001	-0.007	-0.033	0.000
5	A	5	ASP	-1	-0.804	-0.920	6.302	-19.281	-19.281	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.031	0.015	9.859	-0.094	-0.094	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.051	-0.031	12.381	0.959	0.959	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.064	-0.029	8.313	0.289	0.289	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.023	0.027	8.641	0.102	0.102	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.016	0.019	11.972	1.174	1.174	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.758	-0.869	15.500	-13.557	-13.557	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.015	-0.020	18.197	0.299	0.299	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.872	-0.928	17.092	-15.069	-15.069	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.031	-0.017	19.560	0.045	0.045	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.905	-0.944	22.376	-11.057	-11.057	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.065	-0.049	24.622	0.218	0.218	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.900	-0.961	28.216	-8.975	-8.975	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.081	0.047	31.599	0.233	0.233	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.051	-0.016	32.199	-0.161	-0.161	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.001	0.007	25.390	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.869	0.927	26.708	9.666	9.666	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.021	-0.037	23.886	-0.403	-0.403	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.012	-0.017	20.390	0.361	0.361	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.023	-0.003	21.720	-0.295	-0.295	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.014	-0.012	16.033	0.179	0.179	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.890	0.938	17.579	12.375	12.375	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.000	-0.002	11.488	-0.360	-0.360	0.000	0.000	0.000	0.000
28	A	28	HIS	0	0.060	0.038	13.319	0.552	0.552	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.019	-0.045	10.040	-1.526	-1.526	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.032	0.010	8.486	1.292	1.292	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.043	0.034	5.515	-3.317	-3.317	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.010	-0.004	6.891	2.099	2.099	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.063	-0.010	7.915	1.152	1.152	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.021	-0.008	9.577	0.693	0.693	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.016	-0.019	10.893	0.916	0.916	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.014	0.003	11.641	-0.986	-0.986	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.930	-0.935	14.048	-14.783	-14.783	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.018	-0.020	14.308	-1.202	-1.202	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.786	0.906	14.436	16.798	16.798	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.810	-0.891	17.185	-12.861	-12.861	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.049	-0.009	14.256	-0.155	-0.155	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.014	0.006	18.486	0.320	0.320	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.844	0.923	14.917	14.745	14.745	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.055	0.006	20.109	0.462	0.462	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.014	-0.019	17.454	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.901	0.959	23.641	9.891	9.891	0.000	0.000	0.000	0.000
49	A	49	TRP	0	-0.007	0.003	18.851	0.257	0.257	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.009	0.020	23.016	0.017	0.017	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.920	-0.949	24.890	-9.532	-9.532	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.004	-0.016	26.118	0.373	0.373	0.000	0.000	0.000	0.000
53	A	53	HIS	0	-0.017	-0.025	24.426	-0.370	-0.370	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.013	0.018	22.482	-0.375	-0.375	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.868	-0.931	20.766	-13.234	-13.234	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.015	-0.016	19.260	-0.622	-0.622	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.053	0.015	17.572	-0.748	-0.748	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.909	-0.928	16.395	-16.149	-16.149	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.953	0.970	14.878	14.228	14.228	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.012	-0.002	13.294	-1.168	-1.168	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.044	-0.010	11.862	-1.232	-1.232	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.014	0.009	10.744	-1.400	-1.400	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.921	-0.951	8.951	-26.415	-26.415	0.000	0.000	0.000	0.000
64	A	64	MET	0	0.028	0.002	7.161	-2.442	-2.442	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.006	-0.009	6.463	-2.811	-2.811	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.846	-0.919	8.216	-18.769	-18.769	0.000	0.000	0.000	0.000
71	A	71	CYS	0	-0.075	-0.033	11.291	0.166	0.166	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.890	-0.931	14.611	-12.280	-12.280	0.000	0.000	0.000	0.000
73	A	73	CYS	0	-0.068	-0.026	18.425	0.088	0.088	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.008	-0.007	21.011	0.412	0.412	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.026	0.018	23.745	0.494	0.494	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.026	-0.008	24.554	-0.482	-0.482	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.011	0.007	26.581	0.396	0.396	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.798	0.890	28.599	7.988	7.988	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.008	0.017	25.909	0.156	0.156	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.003	-0.004	30.028	0.066	0.066	0.000	0.000	0.000	0.000
81	A	81	HIS	0	0.037	0.014	30.818	-0.046	-0.046	0.000	0.000	0.000	0.000
82	A	82	GLN	0	0.046	0.028	32.764	-0.055	-0.055	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.052	-0.036	35.412	0.134	0.134	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.047	-0.010	37.724	0.217	0.217	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.842	-0.943	40.630	-6.696	-6.696	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.829	0.909	39.991	6.646	6.646	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.927	0.984	35.917	7.666	7.666	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.028	0.025	29.755	0.080	0.080	0.000	0.000	0.000	0.000
89	A	89	HIS	0	0.014	0.027	33.578	0.040	0.040	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.002	-0.005	29.413	-0.140	-0.140	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.022	-0.004	32.295	0.283	0.283	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.057	0.049	32.542	-0.216	-0.216	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.011	-0.016	31.054	-0.134	-0.134	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.027	0.004	27.228	-0.094	-0.094	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.007	-0.019	29.419	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.017	0.003	26.396	0.086	0.086	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.025	-0.024	22.531	-0.253	-0.253	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.052	0.044	27.767	0.169	0.169	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.008	-0.028	29.194	-0.233	-0.233	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.009	0.029	26.317	-0.147	-0.147	0.000	0.000	0.000	0.000
101	A	101	GLN	0	0.024	0.010	27.122	0.456	0.456	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.050	0.031	28.348	-0.398	-0.398	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.004	0.026	29.769	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.038	0.022	24.670	-0.069	-0.069	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.007	-0.028	25.148	-0.341	-0.341	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.022	-0.031	26.213	-0.100	-0.100	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.852	-0.920	28.705	-8.941	-8.941	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.828	0.896	20.139	12.618	12.618	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.031	-0.027	24.860	-0.228	-0.228	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.822	0.922	26.298	8.547	8.547	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.008	0.012	25.698	0.103	0.103	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.880	0.954	19.982	13.158	13.158	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.020	-0.020	24.577	-0.311	-0.311	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.009	0.000	27.091	0.209	0.209	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.910	-0.959	30.577	-8.318	-8.318	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.031	-0.018	32.736	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.863	-0.944	35.151	-7.880	-7.880	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.039	-0.011	29.999	-0.108	-0.108	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.035	-0.024	33.291	0.104	0.104	0.000	0.000	0.000	0.000
120	A	120	TRP	0	0.023	0.000	32.607	-0.153	-0.153	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.014	-0.006	34.669	0.235	0.235	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.051	-0.045	35.733	-0.336	-0.336	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.940	-0.956	37.319	-6.773	-6.773	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.040	0.019	39.027	0.154	0.154	0.000	0.000	0.000	0.000
125	A	125	TYR	-1	-0.911	-0.921	32.905	-7.944	-7.944	0.000	0.000	0.000	0.000

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