FMO DATABASE

FMODB ID: JRM39

Calculation Name: 2OH3-A-Xray549

Preferred Name:

Target Type:

Ligand Name: imidazole | triethylene glycol | zinc ion

Ligand 3-letter code: IMD | PGE | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OH3

Chain ID: A

ChEMBL ID:

UniProt ID: Q2VZ87

Base Structure: X-ray

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	149
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1445792.971758
FMO2-HF: Nuclear repulsion	1384953.016703
FMO2-HF: Total energy	-60839.955055
FMO2-MP2: Total energy	-61016.298623

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:3:TYR)

Summations of interaction energy for fragment #1(A:3:TYR)

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.
-167.196	-159.822	17.198	-11.636	-12.934	-0.117

Interaction energy analysis for fragmet #1(A:3:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.781 / q_NPA : 0.879

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	5	LEU	0	0.076	0.027	3.163	-14.092	-11.679	0.035	-1.359	-1.089	-0.002
5	A	7	GLU	-1	-0.792	-0.886	1.797	-116.635	-115.924	14.353	-8.194	-6.870	-0.102
6	A	8	PHE	0	-0.012	0.022	3.530	3.063	3.641	0.003	-0.202	-0.379	-0.001
7	A	9	LEU	0	0.034	0.010	4.391	6.970	7.087	-0.001	-0.019	-0.097	0.000
105	A	110	TYR	0	-0.006	0.003	3.934	-4.033	-3.864	-0.001	-0.036	-0.132	0.000
109	A	114	ALA	0	-0.053	-0.028	4.418	-3.888	-3.768	-0.001	-0.012	-0.106	0.000
113	A	118	SER	0	-0.037	-0.011	2.260	-2.922	-0.523	1.713	-1.772	-2.340	-0.008
114	A	119	ALA	0	-0.002	-0.014	2.078	6.788	7.068	1.093	0.044	-1.417	-0.004
115	A	120	ASP	-1	-0.856	-0.933	3.753	-32.081	-31.791	0.001	-0.015	-0.275	0.000
118	A	123	VAL	0	-0.062	-0.017	3.751	-0.581	-0.284	0.003	-0.071	-0.229	0.000
4	A	6	ALA	0	0.033	0.026	5.870	1.445	1.445	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.011	0.015	7.195	3.555	3.555	0.000	0.000	0.000	0.000
9	A	11	HIS	0	-0.030	-0.043	4.954	5.242	5.242	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.025	0.019	7.902	3.554	3.554	0.000	0.000	0.000	0.000
11	A	13	ILE	0	0.008	0.004	9.956	2.728	2.728	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.018	0.005	11.265	2.034	2.034	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.029	-0.025	9.842	1.503	1.503	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.789	-0.855	13.331	-16.949	-16.949	0.000	0.000	0.000	0.000
15	A	17	THR	0	-0.081	-0.048	15.622	1.387	1.387	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.794	-0.883	16.494	-15.406	-15.406	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.013	0.003	17.501	1.000	1.000	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.020	0.002	19.288	0.954	0.954	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.914	-0.942	21.441	-13.631	-13.631	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.729	0.820	20.935	14.429	14.429	0.000	0.000	0.000	0.000
21	A	23	TYR	0	-0.044	-0.070	21.136	0.972	0.972	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.010	-0.006	25.090	0.606	0.606	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.820	-0.877	26.201	-11.699	-11.699	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.008	-0.015	25.758	0.471	0.471	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.005	-0.011	29.098	0.426	0.426	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.811	-0.883	30.997	-9.431	-9.431	0.000	0.000	0.000	0.000
27	A	29	MET	0	-0.063	-0.026	30.020	0.420	0.420	0.000	0.000	0.000	0.000
28	A	30	MET	0	-0.061	-0.014	32.496	0.362	0.362	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.888	-0.947	35.093	-8.280	-8.280	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.019	-0.004	36.948	0.303	0.303	0.000	0.000	0.000	0.000
31	A	33	HIS	1	0.771	0.859	37.148	8.505	8.505	0.000	0.000	0.000	0.000
32	A	34	ASN	0	0.003	0.005	40.056	0.177	0.177	0.000	0.000	0.000	0.000
33	A	35	ASN	0	-0.010	-0.004	36.666	0.065	0.065	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.073	0.025	36.359	-0.275	-0.275	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.852	-0.900	36.302	-8.715	-8.715	0.000	0.000	0.000	0.000
36	A	38	THR	0	-0.027	-0.037	32.023	-0.286	-0.286	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.024	0.000	31.738	-0.360	-0.360	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.031	-0.020	31.613	-0.288	-0.288	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.014	0.002	28.184	-0.280	-0.280	0.000	0.000	0.000	0.000
40	A	42	PHE	0	-0.004	-0.010	27.205	-0.442	-0.442	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.806	0.880	27.102	9.446	9.446	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.938	-0.960	27.750	-11.545	-11.545	0.000	0.000	0.000	0.000
43	A	45	MET	0	0.007	0.011	23.303	-0.545	-0.545	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.047	0.026	22.729	-0.678	-0.678	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.908	0.970	23.579	11.352	11.352	0.000	0.000	0.000	0.000
46	A	48	PHE	0	0.041	0.008	18.010	-0.097	-0.097	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.009	-0.016	18.414	-0.361	-0.361	0.000	0.000	0.000	0.000
48	A	50	THR	0	-0.070	-0.048	19.190	-0.447	-0.447	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.030	-0.009	20.677	-0.280	-0.280	0.000	0.000	0.000	0.000
50	A	52	HIS	1	0.883	0.933	14.247	19.056	19.056	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.052	0.017	15.786	-1.092	-1.092	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.881	-0.943	16.443	-15.366	-15.366	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.909	-0.952	17.244	-17.211	-17.211	0.000	0.000	0.000	0.000
54	A	56	ILE	0	-0.039	-0.018	11.403	-0.846	-0.846	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.900	0.942	13.806	15.353	15.353	0.000	0.000	0.000	0.000
56	A	58	GLN	0	-0.019	-0.012	15.818	-0.104	-0.104	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.879	0.949	12.952	20.309	20.309	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.041	-0.030	12.153	-0.250	-0.250	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.907	0.949	13.059	15.453	15.453	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.032	0.002	14.338	0.915	0.915	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.057	-0.030	9.163	-0.726	-0.726	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.921	-0.943	12.158	-21.043	-21.043	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.024	-0.021	9.276	-3.029	-3.029	0.000	0.000	0.000	0.000
64	A	66	PRO	0	-0.008	0.007	6.065	2.039	2.039	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.913	0.943	9.352	20.595	20.595	0.000	0.000	0.000	0.000
66	A	68	LEU	0	0.013	0.025	7.012	-0.309	-0.309	0.000	0.000	0.000	0.000
67	A	69	MET	0	0.000	-0.005	10.792	3.165	3.165	0.000	0.000	0.000	0.000
68	A	70	SER	0	0.028	0.004	12.586	-1.246	-1.246	0.000	0.000	0.000	0.000
69	A	71	TRP	0	0.061	0.018	12.339	0.284	0.284	0.000	0.000	0.000	0.000
70	A	72	GLN	0	-0.004	0.003	7.103	2.547	2.547	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.019	-0.006	10.313	-1.314	-1.314	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.942	0.978	12.400	16.389	16.389	0.000	0.000	0.000	0.000
73	A	75	TRP	0	0.015	0.005	15.803	-0.387	-0.387	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.929	0.965	18.280	14.969	14.969	0.000	0.000	0.000	0.000
75	A	77	THR	0	0.032	0.018	19.956	0.149	0.149	0.000	0.000	0.000	0.000
76	A	78	PRO	0	0.018	0.012	23.427	-0.115	-0.115	0.000	0.000	0.000	0.000
77	A	79	PRO	0	-0.069	-0.049	26.313	0.055	0.055	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.920	-0.947	29.165	-10.518	-10.518	0.000	0.000	0.000	0.000
79	A	81	VAL	0	-0.060	-0.024	30.969	0.274	0.274	0.000	0.000	0.000	0.000
80	A	82	GLY	0	-0.062	-0.030	34.601	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.869	-0.930	33.832	-8.862	-8.862	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.898	-0.972	32.995	-9.945	-9.945	0.000	0.000	0.000	0.000
83	A	88	HIS	0	0.002	0.014	30.942	0.473	0.473	0.000	0.000	0.000	0.000
84	A	89	TYR	0	0.020	-0.002	30.272	0.080	0.080	0.000	0.000	0.000	0.000
85	A	90	LEU	0	-0.023	-0.036	28.091	0.060	0.060	0.000	0.000	0.000	0.000
86	A	91	MET	0	0.056	0.065	32.392	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	92	THR	0	-0.013	0.007	34.744	0.201	0.201	0.000	0.000	0.000	0.000
88	A	93	PRO	0	0.098	0.032	33.680	-0.302	-0.302	0.000	0.000	0.000	0.000
89	A	94	TYR	0	-0.009	-0.001	32.382	-0.365	-0.365	0.000	0.000	0.000	0.000
90	A	95	HIS	1	0.813	0.916	31.160	9.204	9.204	0.000	0.000	0.000	0.000
91	A	96	ALA	0	0.090	0.055	29.237	-0.390	-0.390	0.000	0.000	0.000	0.000
92	A	97	LEU	0	0.017	0.005	27.726	-0.481	-0.481	0.000	0.000	0.000	0.000
93	A	98	ARG	1	0.913	0.956	26.844	10.727	10.727	0.000	0.000	0.000	0.000
94	A	99	TYR	0	0.007	-0.001	22.650	-0.334	-0.334	0.000	0.000	0.000	0.000
95	A	100	ALA	0	0.052	0.034	23.207	-0.628	-0.628	0.000	0.000	0.000	0.000
96	A	101	ARG	1	0.847	0.900	21.903	11.807	11.807	0.000	0.000	0.000	0.000
97	A	102	ASP	-1	-0.930	-0.974	21.721	-13.446	-13.446	0.000	0.000	0.000	0.000
98	A	103	ASN	0	-0.055	-0.037	18.337	-1.588	-1.588	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.781	-0.859	17.203	-16.731	-16.731	0.000	0.000	0.000	0.000
100	A	105	ILE	0	-0.028	-0.001	17.100	-0.921	-0.921	0.000	0.000	0.000	0.000
101	A	106	ARG	1	0.869	0.946	12.132	21.209	21.209	0.000	0.000	0.000	0.000
102	A	107	GLY	0	0.011	0.009	13.027	-1.983	-1.983	0.000	0.000	0.000	0.000
103	A	108	MET	0	-0.016	-0.011	12.257	-1.721	-1.721	0.000	0.000	0.000	0.000
104	A	109	GLU	-1	-0.962	-0.992	12.906	-20.546	-20.546	0.000	0.000	0.000	0.000
106	A	111	TYR	0	0.011	-0.004	8.066	-5.161	-5.161	0.000	0.000	0.000	0.000
107	A	112	LYS	1	0.960	0.975	9.115	18.907	18.907	0.000	0.000	0.000	0.000
108	A	113	GLU	-1	-0.878	-0.926	7.724	-28.576	-28.576	0.000	0.000	0.000	0.000
110	A	115	ALA	0	0.014	0.005	5.289	-1.989	-1.989	0.000	0.000	0.000	0.000
111	A	116	ALA	0	-0.040	-0.012	8.039	1.830	1.830	0.000	0.000	0.000	0.000
112	A	117	ASN	0	-0.041	-0.041	5.574	3.064	3.064	0.000	0.000	0.000	0.000
116	A	121	PRO	0	0.025	-0.005	5.533	-0.884	-0.884	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.784	-0.865	9.147	-21.784	-21.784	0.000	0.000	0.000	0.000
119	A	124	LYS	1	0.822	0.923	6.825	31.696	31.696	0.000	0.000	0.000	0.000
120	A	125	ARG	1	0.783	0.877	8.845	22.447	22.447	0.000	0.000	0.000	0.000
121	A	126	LEU	0	0.005	-0.002	9.502	1.151	1.151	0.000	0.000	0.000	0.000
122	A	127	GLY	0	0.016	0.011	8.918	0.566	0.566	0.000	0.000	0.000	0.000
123	A	128	ALA	0	-0.012	-0.013	9.777	1.716	1.716	0.000	0.000	0.000	0.000
124	A	129	ASP	-1	-0.872	-0.943	12.960	-18.050	-18.050	0.000	0.000	0.000	0.000
125	A	130	PHE	0	-0.020	-0.026	11.041	1.043	1.043	0.000	0.000	0.000	0.000
126	A	131	ALA	0	0.004	0.002	12.769	0.880	0.880	0.000	0.000	0.000	0.000
127	A	132	ALA	0	-0.036	-0.009	14.475	0.986	0.986	0.000	0.000	0.000	0.000
128	A	133	GLU	-1	-0.826	-0.910	17.261	-14.069	-14.069	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.837	-0.938	14.912	-17.366	-17.366	0.000	0.000	0.000	0.000
130	A	135	ALA	0	-0.021	-0.015	17.928	0.683	0.683	0.000	0.000	0.000	0.000
131	A	136	GLU	-1	-0.954	-0.976	19.877	-12.518	-12.518	0.000	0.000	0.000	0.000
132	A	137	HIS	1	0.799	0.914	18.881	16.216	16.216	0.000	0.000	0.000	0.000
133	A	138	VAL	0	0.008	0.011	20.186	0.649	0.649	0.000	0.000	0.000	0.000
134	A	139	VAL	0	-0.007	-0.008	22.976	0.751	0.751	0.000	0.000	0.000	0.000
135	A	140	ALA	0	-0.038	-0.012	25.497	0.649	0.649	0.000	0.000	0.000	0.000
136	A	141	LEU	0	0.032	0.010	23.947	0.580	0.580	0.000	0.000	0.000	0.000
137	A	142	ASP	-1	-0.815	-0.893	26.661	-11.482	-11.482	0.000	0.000	0.000	0.000
138	A	143	LYS	1	0.930	0.971	28.866	10.838	10.838	0.000	0.000	0.000	0.000
139	A	144	TRP	0	0.031	0.023	30.350	0.462	0.462	0.000	0.000	0.000	0.000
140	A	145	ILE	0	-0.024	0.000	27.907	0.379	0.379	0.000	0.000	0.000	0.000
141	A	146	GLU	-1	-0.969	-0.998	32.237	-8.716	-8.716	0.000	0.000	0.000	0.000
142	A	147	LYS	1	0.859	0.941	34.857	8.909	8.909	0.000	0.000	0.000	0.000
143	A	148	THR	0	0.001	0.007	34.603	0.233	0.233	0.000	0.000	0.000	0.000
144	A	149	PRO	0	-0.008	-0.001	37.002	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.850	0.909	35.189	8.710	8.710	0.000	0.000	0.000	0.000
146	A	151	PRO	0	-0.010	0.005	37.568	0.196	0.196	0.000	0.000	0.000	0.000
147	A	152	SER	0	-0.029	-0.024	39.981	-0.120	-0.120	0.000	0.000	0.000	0.000
148	A	153	ILE	0	-0.039	-0.017	40.071	-0.075	-0.075	0.000	0.000	0.000	0.000
149	A	154	THR	-1	-0.908	-0.943	42.336	-6.912	-6.912	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:TYR)