FMO DATABASE

FMODB ID: 7N9QK

Calculation Name: 6QAI-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-amino-2-hydroxymethyl-propane-1,3-diol

Ligand 3-letter code: TRS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6QAI

Chain ID: A

ChEMBL ID:

UniProt ID: E9AWJ0

Base Structure: X-ray

Registration Date: 2025-10-04

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	155
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1412596.225312
FMO2-HF: Nuclear repulsion	1352292.014304
FMO2-HF: Total energy	-60304.211008
FMO2-MP2: Total energy	-60477.058506

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-90.16	-86.916	3.022	-1.929	-4.336	0.003

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.814 / q_NPA : 0.890

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	2	PRO	0	-0.025	-0.003	2.342	-0.441	2.634	3.019	-1.883	-4.210	0.003
4	A	3	ALA	0	0.010	0.000	4.307	2.599	2.768	0.003	-0.046	-0.126	0.000
5	A	4	PRO	0	0.012	0.037	7.352	1.137	1.137	0.000	0.000	0.000	0.000
6	A	5	LYS	1	0.891	0.951	9.625	22.422	22.422	0.000	0.000	0.000	0.000
7	A	6	THR	0	-0.032	-0.037	13.356	-0.323	-0.323	0.000	0.000	0.000	0.000
8	A	7	ILE	0	0.013	0.006	15.630	0.962	0.962	0.000	0.000	0.000	0.000
9	A	8	TYR	0	-0.056	-0.058	18.420	-0.460	-0.460	0.000	0.000	0.000	0.000
10	A	9	ILE	0	-0.066	-0.034	18.777	0.243	0.243	0.000	0.000	0.000	0.000
11	A	10	ALA	0	0.067	0.036	22.547	0.274	0.274	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.088	0.025	26.266	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	12	PRO	0	-0.017	0.000	28.967	-0.082	-0.082	0.000	0.000	0.000	0.000
14	A	13	ALA	0	0.025	0.010	27.473	0.190	0.190	0.000	0.000	0.000	0.000
15	A	14	VAL	0	-0.008	-0.004	27.734	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	15	PHE	0	-0.074	-0.034	29.921	0.246	0.246	0.000	0.000	0.000	0.000
17	A	16	HIS	0	0.013	0.025	29.334	0.490	0.490	0.000	0.000	0.000	0.000
18	A	17	PRO	0	-0.024	-0.019	32.743	-0.044	-0.044	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.824	-0.911	28.321	-10.690	-10.690	0.000	0.000	0.000	0.000
20	A	19	ASN	0	-0.067	-0.035	28.623	-0.190	-0.190	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.054	0.031	27.231	-0.304	-0.304	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.955	-0.967	23.553	-12.912	-12.912	0.000	0.000	0.000	0.000
23	A	22	ALA	0	0.018	-0.004	23.444	-0.641	-0.641	0.000	0.000	0.000	0.000
24	A	23	TYR	0	0.000	0.006	23.999	-0.401	-0.401	0.000	0.000	0.000	0.000
25	A	24	TYR	0	0.063	0.008	20.916	-0.713	-0.713	0.000	0.000	0.000	0.000
26	A	25	ASN	0	-0.062	-0.039	19.368	-1.642	-1.642	0.000	0.000	0.000	0.000
27	A	26	ASN	0	-0.036	-0.017	19.023	-1.044	-1.044	0.000	0.000	0.000	0.000
28	A	27	VAL	0	0.020	0.016	18.070	-0.763	-0.763	0.000	0.000	0.000	0.000
29	A	28	ARG	1	0.944	0.962	14.965	16.728	16.728	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.069	-0.026	14.563	-1.667	-1.667	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.013	0.016	15.622	-1.101	-1.101	0.000	0.000	0.000	0.000
32	A	31	MET	0	0.001	0.007	13.071	-0.825	-0.825	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.874	0.951	10.169	20.259	20.259	0.000	0.000	0.000	0.000
34	A	33	GLY	0	-0.029	-0.025	8.641	1.104	1.104	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.886	0.959	9.389	20.843	20.843	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.872	-0.937	7.416	-37.622	-37.622	0.000	0.000	0.000	0.000
37	A	36	VAL	0	0.002	-0.012	9.034	2.240	2.240	0.000	0.000	0.000	0.000
38	A	37	VAL	0	-0.040	-0.018	9.889	-0.928	-0.928	0.000	0.000	0.000	0.000
39	A	38	PRO	0	-0.017	-0.003	12.578	1.005	1.005	0.000	0.000	0.000	0.000
40	A	39	LEU	0	-0.048	-0.030	16.142	-0.341	-0.341	0.000	0.000	0.000	0.000
41	A	40	ILE	0	-0.008	-0.017	18.475	0.492	0.492	0.000	0.000	0.000	0.000
42	A	41	PRO	0	0.052	0.038	21.156	-0.056	-0.056	0.000	0.000	0.000	0.000
43	A	42	THR	0	-0.022	-0.054	23.515	0.026	0.026	0.000	0.000	0.000	0.000
44	A	43	ASP	-1	-0.833	-0.939	25.824	-10.395	-10.395	0.000	0.000	0.000	0.000
45	A	44	ASN	0	-0.025	-0.017	27.366	0.270	0.270	0.000	0.000	0.000	0.000
46	A	45	ILE	0	-0.062	-0.016	22.187	-0.172	-0.172	0.000	0.000	0.000	0.000
47	A	46	ALA	0	-0.015	-0.007	26.312	0.122	0.122	0.000	0.000	0.000	0.000
48	A	47	THR	0	0.031	0.011	29.072	0.218	0.218	0.000	0.000	0.000	0.000
49	A	48	GLY	0	0.029	0.009	32.842	0.048	0.048	0.000	0.000	0.000	0.000
50	A	49	ALA	0	0.054	0.014	33.685	-0.237	-0.237	0.000	0.000	0.000	0.000
51	A	50	VAL	0	-0.005	-0.001	33.992	-0.166	-0.166	0.000	0.000	0.000	0.000
52	A	51	ASN	0	-0.039	-0.019	30.336	-0.283	-0.283	0.000	0.000	0.000	0.000
53	A	52	ILE	0	0.040	0.043	29.386	-0.286	-0.286	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.976	0.997	29.155	8.981	8.981	0.000	0.000	0.000	0.000
55	A	54	ASN	0	-0.025	-0.032	29.591	-0.098	-0.098	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.874	0.949	24.797	11.775	11.775	0.000	0.000	0.000	0.000
57	A	56	ASN	0	0.067	0.059	24.650	-0.818	-0.818	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.015	-0.004	25.440	-0.292	-0.292	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.914	-0.957	22.948	-12.595	-12.595	0.000	0.000	0.000	0.000
60	A	59	MET	0	-0.047	-0.010	19.699	-0.604	-0.604	0.000	0.000	0.000	0.000
61	A	60	ILE	0	0.020	0.020	21.463	-0.438	-0.438	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.923	0.958	23.187	11.942	11.942	0.000	0.000	0.000	0.000
63	A	62	ALA	0	-0.048	-0.017	18.056	-0.137	-0.137	0.000	0.000	0.000	0.000
64	A	63	CYS	0	-0.082	-0.013	17.870	-0.415	-0.415	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.793	-0.877	14.961	-18.589	-18.589	0.000	0.000	0.000	0.000
66	A	65	ALA	0	-0.011	-0.009	18.242	0.736	0.736	0.000	0.000	0.000	0.000
67	A	66	ILE	0	-0.021	-0.007	21.133	-0.355	-0.355	0.000	0.000	0.000	0.000
68	A	67	ILE	0	-0.034	-0.008	20.885	0.102	0.102	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.008	-0.008	24.300	-0.072	-0.072	0.000	0.000	0.000	0.000
70	A	69	ASP	-1	-0.858	-0.904	27.699	-10.004	-10.004	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.042	-0.036	29.618	0.215	0.215	0.000	0.000	0.000	0.000
72	A	71	SER	0	0.024	-0.017	32.295	0.344	0.344	0.000	0.000	0.000	0.000
73	A	72	PRO	0	-0.065	-0.003	34.704	0.031	0.031	0.000	0.000	0.000	0.000
74	A	73	PHE	0	0.023	-0.004	36.162	-0.061	-0.061	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.869	0.923	38.328	8.213	8.213	0.000	0.000	0.000	0.000
76	A	75	SER	0	-0.001	0.007	41.579	0.242	0.242	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.928	0.967	42.103	6.642	6.642	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.802	-0.865	41.004	-7.518	-7.518	0.000	0.000	0.000	0.000
79	A	78	PRO	0	0.027	0.018	35.401	-0.068	-0.068	0.000	0.000	0.000	0.000
80	A	79	ASP	-1	-0.814	-0.876	33.300	-9.136	-9.136	0.000	0.000	0.000	0.000
81	A	80	CYS	0	0.014	-0.001	35.185	-0.105	-0.105	0.000	0.000	0.000	0.000
82	A	81	GLY	0	-0.039	-0.014	33.850	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	82	THR	0	-0.001	-0.032	29.557	-0.285	-0.285	0.000	0.000	0.000	0.000
84	A	83	ALA	0	0.014	0.014	31.370	-0.207	-0.207	0.000	0.000	0.000	0.000
85	A	84	PHE	0	-0.056	-0.018	32.120	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.826	-0.916	28.315	-11.343	-11.343	0.000	0.000	0.000	0.000
87	A	86	LEU	0	0.025	0.015	29.191	-0.336	-0.336	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.044	0.025	30.333	-0.071	-0.071	0.000	0.000	0.000	0.000
89	A	88	TYR	0	-0.045	-0.038	27.180	-0.078	-0.078	0.000	0.000	0.000	0.000
90	A	89	ALA	0	0.001	-0.013	25.996	-0.167	-0.167	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.015	0.014	26.909	-0.202	-0.202	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.035	-0.017	29.456	0.042	0.042	0.000	0.000	0.000	0.000
93	A	92	LEU	0	-0.082	-0.043	25.059	0.014	0.014	0.000	0.000	0.000	0.000
94	A	93	GLY	0	-0.022	0.001	24.998	-0.361	-0.361	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.767	0.885	20.323	13.636	13.636	0.000	0.000	0.000	0.000
96	A	95	VAL	0	0.017	0.007	20.813	0.459	0.459	0.000	0.000	0.000	0.000
97	A	96	LEU	0	-0.010	-0.004	23.465	-0.274	-0.274	0.000	0.000	0.000	0.000
98	A	97	LEU	0	-0.001	0.002	22.639	0.018	0.018	0.000	0.000	0.000	0.000
99	A	98	THR	0	0.020	0.009	26.687	0.080	0.080	0.000	0.000	0.000	0.000
100	A	99	PHE	0	0.008	0.001	26.299	-0.140	-0.140	0.000	0.000	0.000	0.000
101	A	100	SER	0	0.000	-0.018	30.121	0.142	0.142	0.000	0.000	0.000	0.000
102	A	101	THR	0	0.000	-0.018	32.615	0.113	0.113	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.818	-0.895	34.656	-7.539	-7.539	0.000	0.000	0.000	0.000
104	A	103	THR	0	0.017	0.024	34.492	0.122	0.122	0.000	0.000	0.000	0.000
105	A	104	ARG	1	0.802	0.901	37.546	7.363	7.363	0.000	0.000	0.000	0.000
106	A	105	PRO	0	0.032	0.009	41.404	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	106	MET	0	-0.004	0.027	42.808	0.114	0.114	0.000	0.000	0.000	0.000
108	A	107	VAL	0	0.035	0.007	44.686	0.091	0.091	0.000	0.000	0.000	0.000
109	A	108	GLU	-1	-0.897	-0.950	45.518	-6.890	-6.890	0.000	0.000	0.000	0.000
110	A	109	LYS	1	0.733	0.876	38.891	8.083	8.083	0.000	0.000	0.000	0.000
111	A	110	TYR	0	-0.097	-0.102	45.240	0.126	0.126	0.000	0.000	0.000	0.000
112	A	111	GLY	0	-0.021	0.011	49.082	0.124	0.124	0.000	0.000	0.000	0.000
113	A	112	SER	0	-0.062	-0.049	51.318	0.106	0.106	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.850	-0.929	51.226	-6.177	-6.177	0.000	0.000	0.000	0.000
115	A	114	MET	0	-0.046	-0.028	52.718	0.034	0.034	0.000	0.000	0.000	0.000
116	A	115	ALA	0	0.006	0.031	51.505	0.090	0.090	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.916	-0.962	52.302	-6.086	-6.086	0.000	0.000	0.000	0.000
118	A	117	GLY	0	-0.038	-0.015	54.969	0.026	0.026	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.034	-0.013	50.398	0.029	0.029	0.000	0.000	0.000	0.000
120	A	119	SER	0	-0.002	-0.010	52.033	0.008	0.008	0.000	0.000	0.000	0.000
121	A	120	VAL	0	-0.014	0.000	47.385	-0.114	-0.114	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.807	-0.907	43.833	-7.284	-7.284	0.000	0.000	0.000	0.000
123	A	122	ASN	0	-0.033	-0.032	46.463	-0.209	-0.209	0.000	0.000	0.000	0.000
124	A	123	PHE	0	-0.027	-0.018	44.097	0.079	0.079	0.000	0.000	0.000	0.000
125	A	124	GLY	0	0.001	0.003	43.684	-0.122	-0.122	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.031	0.031	38.758	-0.141	-0.141	0.000	0.000	0.000	0.000
127	A	126	PRO	0	0.005	0.005	36.793	0.206	0.206	0.000	0.000	0.000	0.000
128	A	127	PHE	0	-0.005	-0.020	34.111	0.056	0.056	0.000	0.000	0.000	0.000
129	A	128	ASN	0	0.018	-0.001	40.036	-0.137	-0.137	0.000	0.000	0.000	0.000
130	A	129	LEU	0	0.017	-0.007	39.183	-0.235	-0.235	0.000	0.000	0.000	0.000
131	A	130	MET	0	-0.064	-0.024	38.217	-0.082	-0.082	0.000	0.000	0.000	0.000
132	A	131	LEU	0	-0.071	-0.034	34.881	-0.250	-0.250	0.000	0.000	0.000	0.000
133	A	132	HIS	0	-0.025	-0.012	34.393	-0.091	-0.091	0.000	0.000	0.000	0.000
134	A	133	ASP	-1	-0.828	-0.904	30.032	-10.120	-10.120	0.000	0.000	0.000	0.000
135	A	134	GLY	0	-0.038	-0.018	33.518	0.021	0.021	0.000	0.000	0.000	0.000
136	A	135	THR	0	-0.078	-0.044	28.681	-0.049	-0.049	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.931	-0.964	30.915	-9.494	-9.494	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.062	-0.021	31.073	-0.238	-0.238	0.000	0.000	0.000	0.000
139	A	138	PHE	0	0.010	-0.005	27.532	0.067	0.067	0.000	0.000	0.000	0.000
140	A	139	ASP	-1	-0.822	-0.926	30.619	-9.418	-9.418	0.000	0.000	0.000	0.000
141	A	140	SER	0	-0.054	-0.028	27.569	-0.087	-0.087	0.000	0.000	0.000	0.000
142	A	141	PHE	0	0.053	0.025	19.749	-0.286	-0.286	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.834	-0.932	22.829	-13.014	-13.014	0.000	0.000	0.000	0.000
144	A	143	ALA	0	-0.012	0.001	23.317	-0.432	-0.432	0.000	0.000	0.000	0.000
145	A	144	ALA	0	0.050	0.032	24.732	-0.184	-0.184	0.000	0.000	0.000	0.000
146	A	145	PHE	0	-0.012	-0.015	15.099	-0.647	-0.647	0.000	0.000	0.000	0.000
147	A	146	ALA	0	-0.013	-0.004	20.028	-0.732	-0.732	0.000	0.000	0.000	0.000
148	A	147	TYR	0	0.036	0.016	21.486	-0.422	-0.422	0.000	0.000	0.000	0.000
149	A	148	PHE	0	0.026	0.000	15.898	-0.160	-0.160	0.000	0.000	0.000	0.000
150	A	149	VAL	0	-0.066	-0.050	16.060	-0.687	-0.687	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.914	-0.958	17.992	-14.078	-14.078	0.000	0.000	0.000	0.000
152	A	151	HIS	1	0.787	0.899	20.785	13.323	13.323	0.000	0.000	0.000	0.000
153	A	152	HIS	0	0.047	0.026	18.773	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	153	LEU	0	-0.043	-0.006	12.115	-0.777	-0.777	0.000	0.000	0.000	0.000
155	A	154	THR	-1	-0.919	-0.945	12.816	-20.036	-20.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)