FMO DATABASE

FMODB ID: LRK69

Calculation Name: 1OHT-A-Xray549

Preferred Name:

Target Type:

Ligand Name: l(+)-tartaric acid | 1,2-ethanediol

Ligand 3-letter code: TLA | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1OHT

Chain ID: A

ChEMBL ID:

UniProt ID: Q8INK6

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	172
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1858263.229412
FMO2-HF: Nuclear repulsion	1789391.804938
FMO2-HF: Total energy	-68871.424475
FMO2-MP2: Total energy	-69069.758741

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:12:THR)

Summations of interaction energy for fragment #1(A:12: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.
32.841	35.191	0.079	-0.983	-1.445	-0.002

Interaction energy analysis for fragmet #1(A:12:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / q_NPA : 0.909

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	14	ARG	1	0.942	0.968	3.359	50.258	52.320	0.074	-0.918	-1.218	-0.002
75	A	87	MET	0	-0.091	-0.029	3.432	-7.375	-7.210	0.006	-0.057	-0.114	0.000
113	A	125	GLN	0	0.019	0.006	4.609	-1.226	-1.103	-0.001	-0.008	-0.113	0.000
4	A	15	LEU	0	0.005	0.020	6.641	1.355	1.355	0.000	0.000	0.000	0.000
5	A	16	LEU	0	0.017	0.014	9.374	0.730	0.730	0.000	0.000	0.000	0.000
6	A	17	SER	0	0.005	-0.030	12.450	1.664	1.664	0.000	0.000	0.000	0.000
7	A	18	ARG	1	0.813	0.840	16.157	13.730	13.730	0.000	0.000	0.000	0.000
8	A	19	SER	0	-0.034	-0.005	18.634	0.462	0.462	0.000	0.000	0.000	0.000
9	A	20	ASP	-1	-0.791	-0.854	13.985	-20.509	-20.509	0.000	0.000	0.000	0.000
10	A	21	TRP	0	-0.006	-0.022	15.471	0.108	0.108	0.000	0.000	0.000	0.000
11	A	22	GLY	0	0.008	0.012	16.989	0.663	0.663	0.000	0.000	0.000	0.000
12	A	23	ALA	0	-0.034	-0.009	20.625	0.582	0.582	0.000	0.000	0.000	0.000
13	A	24	ARG	1	0.807	0.879	22.199	11.561	11.561	0.000	0.000	0.000	0.000
14	A	25	LEU	0	0.048	0.018	25.326	-0.439	-0.439	0.000	0.000	0.000	0.000
15	A	26	PRO	0	-0.014	-0.004	26.178	0.198	0.198	0.000	0.000	0.000	0.000
16	A	27	LYS	1	0.909	0.962	28.830	9.896	9.896	0.000	0.000	0.000	0.000
17	A	28	SER	0	0.005	0.002	31.536	0.275	0.275	0.000	0.000	0.000	0.000
18	A	29	VAL	0	-0.015	-0.017	27.371	-0.389	-0.389	0.000	0.000	0.000	0.000
19	A	30	GLU	-1	-0.929	-0.943	30.138	-9.265	-9.265	0.000	0.000	0.000	0.000
20	A	31	HIS	0	0.020	-0.003	26.831	-0.604	-0.604	0.000	0.000	0.000	0.000
21	A	32	PHE	0	0.015	0.009	24.063	0.364	0.364	0.000	0.000	0.000	0.000
22	A	33	GLN	0	0.002	0.001	27.930	-0.513	-0.513	0.000	0.000	0.000	0.000
23	A	34	GLY	0	0.018	0.016	27.818	0.131	0.131	0.000	0.000	0.000	0.000
24	A	35	PRO	0	0.005	0.017	23.937	-0.289	-0.289	0.000	0.000	0.000	0.000
25	A	36	ALA	0	0.014	-0.008	22.378	0.449	0.449	0.000	0.000	0.000	0.000
26	A	37	PRO	0	0.015	0.007	23.546	-0.481	-0.481	0.000	0.000	0.000	0.000
27	A	38	TYR	0	0.008	0.003	24.550	0.105	0.105	0.000	0.000	0.000	0.000
28	A	39	VAL	0	0.009	0.001	18.075	-0.410	-0.410	0.000	0.000	0.000	0.000
29	A	40	ILE	0	-0.039	-0.007	21.481	0.313	0.313	0.000	0.000	0.000	0.000
30	A	41	ILE	0	0.006	0.000	16.952	-0.589	-0.589	0.000	0.000	0.000	0.000
31	A	42	HIS	1	0.784	0.830	19.563	14.287	14.287	0.000	0.000	0.000	0.000
32	A	43	HIS	0	0.034	0.013	18.919	-1.291	-1.291	0.000	0.000	0.000	0.000
33	A	44	SER	0	0.021	-0.011	19.682	0.171	0.171	0.000	0.000	0.000	0.000
34	A	45	TYR	0	-0.072	-0.009	21.335	0.692	0.692	0.000	0.000	0.000	0.000
35	A	46	MET	0	-0.001	-0.003	23.060	-0.104	-0.104	0.000	0.000	0.000	0.000
36	A	47	PRO	0	-0.001	-0.003	19.908	0.215	0.215	0.000	0.000	0.000	0.000
37	A	48	ALA	0	0.053	0.032	20.189	-0.296	-0.296	0.000	0.000	0.000	0.000
38	A	49	VAL	0	-0.012	-0.007	13.997	-0.435	-0.435	0.000	0.000	0.000	0.000
39	A	50	CYS	0	-0.113	0.029	12.649	0.419	0.419	0.000	0.000	0.000	0.000
40	A	51	TYR	0	0.082	0.005	10.921	-1.691	-1.691	0.000	0.000	0.000	0.000
41	A	52	SER	0	-0.035	-0.025	10.718	-1.967	-1.967	0.000	0.000	0.000	0.000
42	A	53	THR	0	0.032	-0.009	9.111	0.433	0.433	0.000	0.000	0.000	0.000
43	A	54	PRO	0	0.017	-0.006	11.525	0.976	0.976	0.000	0.000	0.000	0.000
44	A	55	ASP	-1	-0.821	-0.888	14.964	-15.859	-15.859	0.000	0.000	0.000	0.000
45	A	57	MET	0	-0.016	-0.012	13.904	0.442	0.442	0.000	0.000	0.000	0.000
46	A	58	LYS	1	0.855	0.944	16.212	16.060	16.060	0.000	0.000	0.000	0.000
47	A	59	SER	0	0.059	0.018	17.265	0.575	0.575	0.000	0.000	0.000	0.000
48	A	60	MET	0	-0.018	-0.004	16.276	0.419	0.419	0.000	0.000	0.000	0.000
49	A	61	ARG	1	0.882	0.941	18.936	15.497	15.497	0.000	0.000	0.000	0.000
50	A	62	ASP	-1	-0.864	-0.928	22.213	-12.875	-12.875	0.000	0.000	0.000	0.000
51	A	63	MET	0	-0.048	-0.025	18.663	0.575	0.575	0.000	0.000	0.000	0.000
52	A	64	GLN	0	-0.041	-0.029	23.267	0.294	0.294	0.000	0.000	0.000	0.000
53	A	65	ASP	-1	-0.805	-0.871	24.987	-11.076	-11.076	0.000	0.000	0.000	0.000
54	A	66	PHE	0	0.032	0.009	27.204	0.447	0.447	0.000	0.000	0.000	0.000
55	A	67	HIS	0	0.010	0.010	24.924	0.188	0.188	0.000	0.000	0.000	0.000
56	A	68	GLN	0	-0.065	-0.043	28.014	0.301	0.301	0.000	0.000	0.000	0.000
57	A	69	LEU	0	-0.080	-0.042	30.547	0.354	0.354	0.000	0.000	0.000	0.000
58	A	70	GLU	-1	-0.905	-0.941	32.065	-8.773	-8.773	0.000	0.000	0.000	0.000
59	A	71	ARG	1	0.849	0.938	29.053	10.749	10.749	0.000	0.000	0.000	0.000
60	A	72	GLY	0	0.011	0.028	33.672	0.152	0.152	0.000	0.000	0.000	0.000
61	A	73	TRP	0	-0.032	-0.028	27.695	-0.115	-0.115	0.000	0.000	0.000	0.000
62	A	74	ASN	0	0.043	0.012	30.858	0.112	0.112	0.000	0.000	0.000	0.000
63	A	75	ASP	-1	-0.733	-0.847	24.829	-13.141	-13.141	0.000	0.000	0.000	0.000
64	A	76	ILE	0	0.028	0.035	20.948	0.252	0.252	0.000	0.000	0.000	0.000
65	A	77	GLY	0	0.014	0.004	25.110	-0.049	-0.049	0.000	0.000	0.000	0.000
66	A	78	TYR	0	-0.011	-0.009	20.347	0.265	0.265	0.000	0.000	0.000	0.000
67	A	79	SER	0	0.030	0.038	19.478	0.178	0.178	0.000	0.000	0.000	0.000
68	A	80	PHE	0	-0.015	-0.018	15.011	-0.493	-0.493	0.000	0.000	0.000	0.000
69	A	81	GLY	0	0.049	0.032	15.790	0.925	0.925	0.000	0.000	0.000	0.000
70	A	82	ILE	0	-0.055	-0.021	9.937	-1.565	-1.565	0.000	0.000	0.000	0.000
71	A	83	GLY	0	0.089	0.030	10.737	1.969	1.969	0.000	0.000	0.000	0.000
72	A	84	GLY	0	0.062	0.014	9.403	-2.124	-2.124	0.000	0.000	0.000	0.000
73	A	85	ASP	-1	-0.783	-0.865	7.551	-30.837	-30.837	0.000	0.000	0.000	0.000
74	A	86	GLY	0	-0.026	-0.018	4.937	-6.031	-6.031	0.000	0.000	0.000	0.000
76	A	88	ILE	0	0.017	0.003	7.789	2.907	2.907	0.000	0.000	0.000	0.000
77	A	89	TYR	0	-0.033	-0.039	10.588	0.615	0.615	0.000	0.000	0.000	0.000
78	A	90	THR	0	-0.033	-0.039	13.968	0.911	0.911	0.000	0.000	0.000	0.000
79	A	91	GLY	0	0.031	0.025	16.715	0.576	0.576	0.000	0.000	0.000	0.000
80	A	92	ARG	1	0.809	0.871	20.089	12.048	12.048	0.000	0.000	0.000	0.000
81	A	93	GLY	0	-0.003	0.008	18.780	0.208	0.208	0.000	0.000	0.000	0.000
82	A	94	PHE	0	0.004	-0.026	15.041	0.304	0.304	0.000	0.000	0.000	0.000
83	A	95	ASN	0	-0.056	-0.040	20.724	-0.341	-0.341	0.000	0.000	0.000	0.000
84	A	96	VAL	0	0.016	0.036	23.910	0.631	0.631	0.000	0.000	0.000	0.000
85	A	97	ILE	0	-0.026	-0.005	25.367	-0.307	-0.307	0.000	0.000	0.000	0.000
86	A	98	GLY	0	-0.029	-0.005	26.027	-0.112	-0.112	0.000	0.000	0.000	0.000
87	A	99	ALA	0	-0.063	-0.057	26.594	0.533	0.533	0.000	0.000	0.000	0.000
88	A	100	HIS	0	0.041	0.031	24.368	-0.126	-0.126	0.000	0.000	0.000	0.000
89	A	101	ALA	0	0.040	0.015	26.511	0.020	0.020	0.000	0.000	0.000	0.000
90	A	102	PRO	0	0.023	0.007	28.488	0.146	0.146	0.000	0.000	0.000	0.000
91	A	103	LYS	1	0.952	0.970	32.025	8.513	8.513	0.000	0.000	0.000	0.000
92	A	104	TYR	0	0.068	0.023	27.902	0.157	0.157	0.000	0.000	0.000	0.000
93	A	105	ASN	0	-0.012	0.028	27.622	-0.695	-0.695	0.000	0.000	0.000	0.000
94	A	106	ASP	-1	-0.776	-0.867	27.723	-10.343	-10.343	0.000	0.000	0.000	0.000
95	A	107	LYS	1	0.851	0.922	27.635	10.065	10.065	0.000	0.000	0.000	0.000
96	A	108	SER	0	-0.041	-0.048	24.260	-0.248	-0.248	0.000	0.000	0.000	0.000
97	A	109	VAL	0	0.027	0.020	17.764	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	110	GLY	0	0.004	0.005	20.884	0.018	0.018	0.000	0.000	0.000	0.000
99	A	111	ILE	0	-0.008	-0.016	14.762	-0.527	-0.527	0.000	0.000	0.000	0.000
100	A	112	VAL	0	-0.020	-0.004	17.569	0.525	0.525	0.000	0.000	0.000	0.000
101	A	113	LEU	0	-0.002	-0.004	13.462	-1.221	-1.221	0.000	0.000	0.000	0.000
102	A	114	ILE	0	0.005	-0.015	14.534	1.020	1.020	0.000	0.000	0.000	0.000
103	A	115	GLY	0	0.036	-0.002	15.486	-0.862	-0.862	0.000	0.000	0.000	0.000
104	A	116	ASP	-1	-0.788	-0.863	18.173	-12.002	-12.002	0.000	0.000	0.000	0.000
105	A	117	TRP	0	0.013	-0.006	14.623	-0.395	-0.395	0.000	0.000	0.000	0.000
106	A	118	ARG	1	0.810	0.883	20.394	11.465	11.465	0.000	0.000	0.000	0.000
107	A	119	THR	0	-0.017	-0.009	23.452	0.114	0.114	0.000	0.000	0.000	0.000
108	A	120	GLU	-1	-0.864	-0.923	17.937	-14.955	-14.955	0.000	0.000	0.000	0.000
109	A	121	LEU	0	-0.030	-0.028	15.406	0.127	0.127	0.000	0.000	0.000	0.000
110	A	122	PRO	0	0.012	-0.001	13.316	-0.462	-0.462	0.000	0.000	0.000	0.000
111	A	123	PRO	0	0.031	0.012	9.957	-0.639	-0.639	0.000	0.000	0.000	0.000
112	A	124	LYS	1	0.891	0.931	8.242	29.785	29.785	0.000	0.000	0.000	0.000
114	A	126	MET	0	-0.046	-0.007	6.217	-1.896	-1.896	0.000	0.000	0.000	0.000
115	A	127	LEU	0	0.008	0.012	9.270	0.446	0.446	0.000	0.000	0.000	0.000
116	A	128	ASP	-1	-0.842	-0.910	6.049	-34.653	-34.653	0.000	0.000	0.000	0.000
117	A	129	ALA	0	-0.039	-0.018	6.866	-0.768	-0.768	0.000	0.000	0.000	0.000
118	A	130	ALA	0	0.034	0.011	7.632	1.473	1.473	0.000	0.000	0.000	0.000
119	A	131	LYS	1	0.879	0.954	10.081	23.637	23.637	0.000	0.000	0.000	0.000
120	A	132	ASN	0	-0.009	-0.015	5.400	2.319	2.319	0.000	0.000	0.000	0.000
121	A	133	LEU	0	-0.026	0.000	8.935	1.131	1.131	0.000	0.000	0.000	0.000
122	A	134	ILE	0	0.016	0.006	11.310	1.618	1.618	0.000	0.000	0.000	0.000
123	A	135	ALA	0	0.009	0.010	11.095	1.183	1.183	0.000	0.000	0.000	0.000
124	A	136	PHE	0	-0.008	-0.010	10.722	1.112	1.112	0.000	0.000	0.000	0.000
125	A	137	GLY	0	0.036	0.006	12.675	1.252	1.252	0.000	0.000	0.000	0.000
126	A	138	VAL	0	-0.025	-0.008	16.016	1.065	1.065	0.000	0.000	0.000	0.000
127	A	139	PHE	0	-0.045	-0.017	14.308	0.614	0.614	0.000	0.000	0.000	0.000
128	A	140	LYS	1	0.898	0.954	15.896	17.181	17.181	0.000	0.000	0.000	0.000
129	A	141	GLY	0	0.022	0.017	17.747	0.693	0.693	0.000	0.000	0.000	0.000
130	A	142	TYR	0	-0.014	-0.011	17.233	0.299	0.299	0.000	0.000	0.000	0.000
131	A	143	ILE	0	-0.062	-0.013	16.980	0.321	0.321	0.000	0.000	0.000	0.000
132	A	144	ASP	-1	-0.837	-0.915	20.738	-12.027	-12.027	0.000	0.000	0.000	0.000
133	A	145	PRO	0	0.018	-0.001	21.893	-0.474	-0.474	0.000	0.000	0.000	0.000
134	A	146	ALA	0	-0.043	-0.028	22.973	-0.203	-0.203	0.000	0.000	0.000	0.000
135	A	147	TYR	0	-0.041	-0.019	18.311	0.164	0.164	0.000	0.000	0.000	0.000
136	A	148	LYS	1	0.951	0.989	23.964	11.001	11.001	0.000	0.000	0.000	0.000
137	A	149	LEU	0	-0.030	-0.021	18.486	-0.287	-0.287	0.000	0.000	0.000	0.000
138	A	150	LEU	0	0.019	0.011	22.250	0.435	0.435	0.000	0.000	0.000	0.000
139	A	151	GLY	0	0.035	0.012	22.719	-0.687	-0.687	0.000	0.000	0.000	0.000
140	A	152	HIS	0	-0.023	-0.034	24.168	0.601	0.601	0.000	0.000	0.000	0.000
141	A	153	ARG	1	0.868	0.920	26.367	11.724	11.724	0.000	0.000	0.000	0.000
142	A	154	GLN	0	0.015	0.012	26.310	-0.109	-0.109	0.000	0.000	0.000	0.000
143	A	155	VAL	0	-0.014	0.001	28.448	0.246	0.246	0.000	0.000	0.000	0.000
144	A	156	ARG	1	0.823	0.897	30.757	9.529	9.529	0.000	0.000	0.000	0.000
145	A	157	ASP	-1	-0.861	-0.906	31.997	-9.058	-9.058	0.000	0.000	0.000	0.000
146	A	158	THR	0	0.011	-0.013	28.615	-0.101	-0.101	0.000	0.000	0.000	0.000
147	A	159	GLU	-1	-0.855	-0.923	27.476	-10.853	-10.853	0.000	0.000	0.000	0.000
148	A	160	CYS	-1	-0.863	-0.808	24.180	-13.571	-13.571	0.000	0.000	0.000	0.000
149	A	161	PRO	0	0.006	-0.019	20.681	0.390	0.390	0.000	0.000	0.000	0.000
150	A	162	GLY	0	0.048	0.014	21.513	-0.512	-0.512	0.000	0.000	0.000	0.000
151	A	163	GLY	0	0.026	-0.003	23.366	-0.212	-0.212	0.000	0.000	0.000	0.000
152	A	164	ARG	1	0.920	0.968	19.730	14.711	14.711	0.000	0.000	0.000	0.000
153	A	165	LEU	0	0.011	0.011	17.340	-0.568	-0.568	0.000	0.000	0.000	0.000
154	A	166	PHE	0	-0.026	-0.017	19.857	-0.310	-0.310	0.000	0.000	0.000	0.000
155	A	167	ALA	0	0.036	0.016	22.760	0.023	0.023	0.000	0.000	0.000	0.000
156	A	168	GLU	-1	-0.835	-0.895	15.458	-19.037	-19.037	0.000	0.000	0.000	0.000
157	A	169	ILE	0	0.005	-0.003	17.527	-0.157	-0.157	0.000	0.000	0.000	0.000
158	A	170	SER	0	-0.047	-0.027	19.592	0.271	0.271	0.000	0.000	0.000	0.000
159	A	171	SER	0	-0.041	-0.025	19.299	0.167	0.167	0.000	0.000	0.000	0.000
160	A	172	TRP	0	-0.091	-0.060	14.194	-1.054	-1.054	0.000	0.000	0.000	0.000
161	A	173	PRO	0	0.018	0.005	17.227	0.806	0.806	0.000	0.000	0.000	0.000
162	A	174	HIS	1	0.829	0.893	19.689	13.685	13.685	0.000	0.000	0.000	0.000
163	A	175	PHE	0	0.021	0.048	22.075	0.233	0.233	0.000	0.000	0.000	0.000
164	A	176	THR	0	-0.042	-0.027	23.470	0.287	0.287	0.000	0.000	0.000	0.000
165	A	177	HIS	0	0.020	0.013	27.239	-0.274	-0.274	0.000	0.000	0.000	0.000
166	A	178	ILE	0	-0.023	-0.023	30.030	0.096	0.096	0.000	0.000	0.000	0.000
167	A	179	ASN	0	0.016	0.004	32.572	-0.085	-0.085	0.000	0.000	0.000	0.000
168	A	180	ASP	-1	-0.817	-0.898	30.720	-10.013	-10.013	0.000	0.000	0.000	0.000
169	A	181	THR	0	-0.125	-0.060	34.287	0.097	0.097	0.000	0.000	0.000	0.000
170	A	182	GLU	-1	-0.917	-0.959	36.479	-7.804	-7.804	0.000	0.000	0.000	0.000
171	A	183	GLY	0	-0.044	-0.029	40.150	0.083	0.083	0.000	0.000	0.000	0.000
172	A	184	VAL	-1	-0.988	-0.977	40.682	-7.711	-7.711	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:THR)