FMO DATABASE

FMODB ID: JR649

Calculation Name: 2IT9-D-Xray549

Preferred Name:

Target Type:

Ligand Name: 2-amino-2-hydroxymethyl-propane-1,3-diol | triethylene glycol | 1,2-ethanediol | chloride ion

Ligand 3-letter code: TRS | PGE | EDO | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2IT9

Chain ID: D

ChEMBL ID:

UniProt ID: Q46J75

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	122
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1087226.449847
FMO2-HF: Nuclear repulsion	1036790.852975
FMO2-HF: Total energy	-50435.596872
FMO2-MP2: Total energy	-50581.1267

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(D:1:MET)

Summations of interaction energy for fragment #1(D: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.
-111.738	-104.033	7.239	-5.69	-9.253	-0.06

Interaction energy analysis for fragmet #1(D:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.812 / q_NPA : 0.904

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	D	3	LYS	1	0.834	0.904	3.599	31.279	32.887	-0.003	-0.664	-0.941	-0.001
12	D	12	ILE	0	-0.023	-0.020	2.765	-2.760	-2.030	0.386	-0.181	-0.934	-0.001
13	D	13	PHE	0	0.031	0.021	4.013	1.736	2.277	0.000	-0.133	-0.408	0.000
14	D	14	ASP	-1	-0.830	-0.911	2.258	-94.077	-89.553	6.715	-5.286	-5.953	-0.054
15	D	15	SER	0	-0.005	-0.014	2.820	1.629	1.742	0.141	0.604	-0.858	-0.004
16	D	16	SER	0	-0.104	-0.063	3.749	8.230	8.419	0.000	-0.030	-0.159	0.000
4	D	4	LYS	1	0.907	0.978	5.563	27.169	27.169	0.000	0.000	0.000	0.000
5	D	5	GLU	-1	-0.803	-0.903	9.304	-25.179	-25.179	0.000	0.000	0.000	0.000
6	D	6	GLY	0	0.018	0.010	11.350	0.367	0.367	0.000	0.000	0.000	0.000
7	D	7	PRO	0	0.003	-0.002	15.037	-0.076	-0.076	0.000	0.000	0.000	0.000
8	D	8	GLY	0	0.047	0.034	17.757	0.276	0.276	0.000	0.000	0.000	0.000
9	D	9	TRP	0	-0.017	-0.022	11.923	-0.312	-0.312	0.000	0.000	0.000	0.000
10	D	10	ARG	1	0.933	0.969	8.591	21.209	21.209	0.000	0.000	0.000	0.000
11	D	11	ILE	0	0.020	0.015	8.574	0.868	0.868	0.000	0.000	0.000	0.000
17	D	17	ARG	1	0.795	0.882	4.916	35.814	35.814	0.000	0.000	0.000	0.000
18	D	18	ASP	-1	-0.831	-0.916	7.554	-25.461	-25.461	0.000	0.000	0.000	0.000
19	D	19	ASN	0	-0.030	-0.015	11.221	0.515	0.515	0.000	0.000	0.000	0.000
20	D	20	PHE	0	0.005	-0.006	10.858	-1.039	-1.039	0.000	0.000	0.000	0.000
21	D	21	SER	0	0.016	0.022	6.875	-0.056	-0.056	0.000	0.000	0.000	0.000
22	D	22	THR	0	-0.017	-0.011	5.709	-6.630	-6.630	0.000	0.000	0.000	0.000
23	D	23	LEU	0	-0.022	0.012	6.841	2.861	2.861	0.000	0.000	0.000	0.000
24	D	24	ILE	0	0.009	0.005	8.591	-1.221	-1.221	0.000	0.000	0.000	0.000
25	D	25	GLY	0	0.032	-0.005	11.424	0.533	0.533	0.000	0.000	0.000	0.000
26	D	26	GLY	0	0.019	0.031	13.189	-0.053	-0.053	0.000	0.000	0.000	0.000
27	D	27	GLU	-1	-0.926	-0.970	15.299	-15.055	-15.055	0.000	0.000	0.000	0.000
28	D	28	THR	0	-0.028	-0.023	17.166	-0.362	-0.362	0.000	0.000	0.000	0.000
29	D	29	TRP	0	0.004	0.011	15.097	-0.078	-0.078	0.000	0.000	0.000	0.000
30	D	30	ALA	0	-0.016	-0.032	11.672	-0.732	-0.732	0.000	0.000	0.000	0.000
31	D	31	ILE	0	-0.011	0.005	13.216	0.767	0.767	0.000	0.000	0.000	0.000
32	D	32	GLU	-1	-0.855	-0.897	8.415	-26.239	-26.239	0.000	0.000	0.000	0.000
33	D	33	LEU	0	0.000	0.009	10.681	1.579	1.579	0.000	0.000	0.000	0.000
34	D	34	ASP	-1	-0.813	-0.902	10.901	-20.196	-20.196	0.000	0.000	0.000	0.000
35	D	35	LYS	1	0.842	0.889	9.401	28.512	28.512	0.000	0.000	0.000	0.000
36	D	36	SER	0	-0.027	-0.009	13.298	0.145	0.145	0.000	0.000	0.000	0.000
37	D	37	GLU	-1	-0.802	-0.894	15.152	-16.747	-16.747	0.000	0.000	0.000	0.000
38	D	38	TRP	0	0.040	0.014	11.504	0.414	0.414	0.000	0.000	0.000	0.000
39	D	39	LYS	1	0.973	0.987	14.159	19.578	19.578	0.000	0.000	0.000	0.000
40	D	40	ILE	0	0.010	0.006	16.438	0.557	0.557	0.000	0.000	0.000	0.000
41	D	41	LEU	0	-0.020	0.003	15.032	0.595	0.595	0.000	0.000	0.000	0.000
42	D	42	VAL	0	0.029	0.009	14.793	0.712	0.712	0.000	0.000	0.000	0.000
43	D	43	GLU	-1	-0.890	-0.962	18.019	-13.980	-13.980	0.000	0.000	0.000	0.000
44	D	44	VAL	0	-0.044	-0.013	21.204	0.815	0.815	0.000	0.000	0.000	0.000
45	D	45	VAL	0	0.004	-0.007	19.286	0.557	0.557	0.000	0.000	0.000	0.000
46	D	46	MET	0	-0.063	-0.032	18.886	0.385	0.385	0.000	0.000	0.000	0.000
47	D	47	GLU	-1	-0.849	-0.899	22.867	-10.408	-10.408	0.000	0.000	0.000	0.000
48	D	48	LEU	0	0.011	0.001	24.864	0.409	0.409	0.000	0.000	0.000	0.000
49	D	49	CYS	0	-0.036	0.006	23.848	0.298	0.298	0.000	0.000	0.000	0.000
50	D	50	ASP	-1	-0.797	-0.914	25.948	-11.741	-11.741	0.000	0.000	0.000	0.000
51	D	51	GLN	0	-0.053	-0.049	28.286	0.502	0.502	0.000	0.000	0.000	0.000
52	D	52	TYR	0	-0.029	-0.032	28.742	0.190	0.190	0.000	0.000	0.000	0.000
53	D	53	LYS	1	0.805	0.889	26.163	11.857	11.857	0.000	0.000	0.000	0.000
54	D	54	LEU	0	-0.048	-0.007	31.319	0.230	0.230	0.000	0.000	0.000	0.000
55	D	55	VAL	0	0.018	0.001	34.149	0.294	0.294	0.000	0.000	0.000	0.000
56	D	56	LYS	1	0.870	0.947	30.809	9.808	9.808	0.000	0.000	0.000	0.000
57	D	57	GLU	-1	-0.916	-0.972	34.810	-8.564	-8.564	0.000	0.000	0.000	0.000
58	D	58	GLN	0	-0.107	-0.058	37.731	0.378	0.378	0.000	0.000	0.000	0.000
59	D	59	LEU	0	-0.032	0.015	35.165	0.132	0.132	0.000	0.000	0.000	0.000
60	D	60	MET	0	-0.029	-0.028	39.507	0.080	0.080	0.000	0.000	0.000	0.000
61	D	61	GLY	0	-0.031	-0.017	41.377	0.060	0.060	0.000	0.000	0.000	0.000
62	D	62	ASP	-1	-0.968	-0.992	38.604	-7.554	-7.554	0.000	0.000	0.000	0.000
63	D	63	GLU	-1	-0.886	-0.932	39.090	-7.568	-7.568	0.000	0.000	0.000	0.000
64	D	64	ASP	-1	-0.910	-0.957	35.720	-8.744	-8.744	0.000	0.000	0.000	0.000
65	D	65	ILE	0	-0.036	-0.016	32.923	0.111	0.111	0.000	0.000	0.000	0.000
66	D	66	THR	0	-0.028	-0.031	31.829	-0.294	-0.294	0.000	0.000	0.000	0.000
67	D	67	LEU	0	-0.031	-0.006	30.329	0.199	0.199	0.000	0.000	0.000	0.000
68	D	68	GLU	-1	-0.933	-0.965	29.801	-9.617	-9.617	0.000	0.000	0.000	0.000
69	D	69	LEU	0	-0.008	-0.007	26.768	0.201	0.201	0.000	0.000	0.000	0.000
70	D	70	GLU	-1	-0.858	-0.916	27.052	-10.750	-10.750	0.000	0.000	0.000	0.000
71	D	71	ARG	1	0.900	0.951	23.905	12.457	12.457	0.000	0.000	0.000	0.000
72	D	72	ARG	1	0.899	0.957	23.853	10.036	10.036	0.000	0.000	0.000	0.000
73	D	73	PRO	0	-0.003	-0.010	20.237	-0.106	-0.106	0.000	0.000	0.000	0.000
74	D	74	TRP	0	0.017	-0.021	16.391	0.146	0.146	0.000	0.000	0.000	0.000
75	D	75	LEU	0	0.004	0.007	23.087	0.395	0.395	0.000	0.000	0.000	0.000
76	D	76	ALA	0	-0.030	-0.010	23.518	-0.328	-0.328	0.000	0.000	0.000	0.000
77	D	77	ILE	0	0.033	0.014	25.233	0.361	0.361	0.000	0.000	0.000	0.000
78	D	78	LEU	0	-0.010	0.008	26.387	-0.329	-0.329	0.000	0.000	0.000	0.000
79	D	79	ASN	0	0.028	0.004	27.789	0.247	0.247	0.000	0.000	0.000	0.000
80	D	80	GLY	0	-0.004	0.001	29.422	-0.382	-0.382	0.000	0.000	0.000	0.000
81	D	81	ASP	-1	-0.633	-0.763	31.840	-8.848	-8.848	0.000	0.000	0.000	0.000
82	D	82	GLN	0	0.027	0.020	32.687	-0.360	-0.360	0.000	0.000	0.000	0.000
83	D	83	TYR	0	-0.049	-0.017	32.840	-0.189	-0.189	0.000	0.000	0.000	0.000
84	D	84	GLY	0	-0.047	-0.027	29.071	-0.343	-0.343	0.000	0.000	0.000	0.000
85	D	85	TRP	0	0.028	0.022	22.617	0.066	0.066	0.000	0.000	0.000	0.000
86	D	86	ASN	0	-0.086	-0.044	25.063	-0.601	-0.601	0.000	0.000	0.000	0.000
87	D	87	LEU	0	0.033	0.010	20.568	0.118	0.118	0.000	0.000	0.000	0.000
88	D	88	ARG	1	0.865	0.923	22.971	10.183	10.183	0.000	0.000	0.000	0.000
89	D	89	LEU	0	-0.018	-0.007	18.811	0.052	0.052	0.000	0.000	0.000	0.000
90	D	90	ILE	0	0.013	0.006	22.609	-0.050	-0.050	0.000	0.000	0.000	0.000
91	D	91	LEU	0	0.000	0.002	17.506	-0.003	-0.003	0.000	0.000	0.000	0.000
92	D	92	SER	0	0.002	-0.017	21.687	0.395	0.395	0.000	0.000	0.000	0.000
93	D	93	ALA	0	0.029	0.013	23.594	0.298	0.298	0.000	0.000	0.000	0.000
94	D	94	SER	0	-0.039	-0.014	26.942	0.315	0.315	0.000	0.000	0.000	0.000
95	D	95	GLY	0	-0.004	0.004	26.885	0.297	0.297	0.000	0.000	0.000	0.000
96	D	96	LEU	0	-0.057	-0.030	26.475	0.186	0.186	0.000	0.000	0.000	0.000
97	D	97	PHE	0	-0.017	-0.020	22.948	-0.309	-0.309	0.000	0.000	0.000	0.000
98	D	98	ASN	0	-0.019	-0.011	17.653	0.250	0.250	0.000	0.000	0.000	0.000
99	D	99	ARG	1	0.935	0.963	16.623	15.272	15.272	0.000	0.000	0.000	0.000
100	D	100	GLY	0	0.034	0.036	20.231	-0.315	-0.315	0.000	0.000	0.000	0.000
101	D	101	ALA	0	-0.037	-0.030	19.474	-0.149	-0.149	0.000	0.000	0.000	0.000
102	D	102	GLU	-1	-0.842	-0.897	21.407	-10.646	-10.646	0.000	0.000	0.000	0.000
103	D	103	VAL	0	-0.032	-0.011	17.444	-0.264	-0.264	0.000	0.000	0.000	0.000
104	D	104	TYR	0	-0.004	-0.011	20.300	0.348	0.348	0.000	0.000	0.000	0.000
105	D	105	TRP	0	0.009	-0.007	14.288	-0.366	-0.366	0.000	0.000	0.000	0.000
106	D	106	PRO	0	0.048	0.026	20.997	0.423	0.423	0.000	0.000	0.000	0.000
107	D	107	ARG	1	0.897	0.899	23.117	9.147	9.147	0.000	0.000	0.000	0.000
108	D	108	HIS	0	-0.026	0.002	23.046	0.110	0.110	0.000	0.000	0.000	0.000
109	D	109	VAL	0	-0.065	-0.021	18.074	-0.414	-0.414	0.000	0.000	0.000	0.000
110	D	110	THR	0	0.003	-0.005	19.349	-0.796	-0.796	0.000	0.000	0.000	0.000
111	D	111	ASN	0	0.018	0.016	20.079	-0.375	-0.375	0.000	0.000	0.000	0.000
112	D	112	ASN	0	-0.013	-0.011	17.497	-0.229	-0.229	0.000	0.000	0.000	0.000
113	D	113	VAL	0	0.027	0.017	15.182	-1.033	-1.033	0.000	0.000	0.000	0.000
114	D	114	VAL	0	0.040	0.010	15.964	-0.861	-0.861	0.000	0.000	0.000	0.000
115	D	115	ASN	0	0.011	0.001	17.969	-0.287	-0.287	0.000	0.000	0.000	0.000
116	D	116	ALA	0	-0.049	-0.011	12.416	-0.827	-0.827	0.000	0.000	0.000	0.000
117	D	117	MET	0	-0.013	-0.013	13.308	-1.116	-1.116	0.000	0.000	0.000	0.000
118	D	118	ARG	1	0.916	0.951	14.926	13.357	13.357	0.000	0.000	0.000	0.000
119	D	119	SER	0	-0.011	-0.017	14.565	-0.858	-0.858	0.000	0.000	0.000	0.000
120	D	120	MET	0	-0.098	-0.064	7.755	-1.682	-1.682	0.000	0.000	0.000	0.000
121	D	121	TRP	0	-0.106	-0.036	12.056	-1.671	-1.671	0.000	0.000	0.000	0.000
122	D	122	ASP	-2	-1.896	-1.926	14.290	-38.818	-38.818	0.000	0.000	0.000	0.000

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