FMO DATABASE

FMODB ID: LQY59

Calculation Name: 1Q4U-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 4-hydroxybenzyl coenzyme a | 1,2-ethanediol

Ligand 3-letter code: 4CA | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1Q4U

Chain ID: A

ChEMBL ID:

UniProt ID: Q04416

Base Structure: X-ray

Registration Date: 2025-10-03

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	140
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1194674.835624
FMO2-HF: Nuclear repulsion	1140438.224475
FMO2-HF: Total energy	-54236.611148
FMO2-MP2: Total energy	-54391.960164

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:11:THR)

Summations of interaction energy for fragment #1(A:11: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.
-238.97	-237.979	27.746	-15.645	-13.092	-0.165

Interaction energy analysis for fragmet #1(A:11:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.811 / 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	13	GLY	0	0.073	0.021	3.945	5.960	7.212	-0.009	-0.493	-0.751	0.000
4	A	14	ASN	0	-0.080	-0.058	2.371	-2.544	-0.700	1.093	-1.354	-1.584	-0.006
5	A	15	LEU	0	0.014	0.020	3.237	3.325	3.920	0.070	0.109	-0.774	-0.002
6	A	16	PRO	0	0.004	0.007	2.152	-35.773	-32.552	3.613	-3.572	-3.262	-0.049
7	A	17	ASP	-1	-0.820	-0.884	1.688	-134.294	-140.472	22.980	-10.290	-6.512	-0.108
8	A	18	VAL	0	-0.014	-0.002	4.054	9.874	10.016	0.000	-0.042	-0.099	0.000
12	A	22	TYR	0	0.037	-0.001	4.655	3.264	3.379	-0.001	-0.003	-0.110	0.000
9	A	19	ALA	0	-0.032	-0.021	6.903	5.991	5.991	0.000	0.000	0.000	0.000
10	A	20	SER	0	-0.013	-0.012	7.192	-3.955	-3.955	0.000	0.000	0.000	0.000
11	A	21	HIS	0	-0.007	0.002	8.379	-1.153	-1.153	0.000	0.000	0.000	0.000
13	A	23	PRO	0	-0.035	-0.023	8.975	1.086	1.086	0.000	0.000	0.000	0.000
14	A	24	VAL	0	-0.016	-0.004	10.417	2.188	2.188	0.000	0.000	0.000	0.000
15	A	25	ALA	0	0.026	0.032	7.959	-3.322	-3.322	0.000	0.000	0.000	0.000
16	A	26	TYR	0	0.026	0.021	5.665	1.148	1.148	0.000	0.000	0.000	0.000
17	A	27	GLU	-1	-0.830	-0.923	7.517	-36.445	-36.445	0.000	0.000	0.000	0.000
18	A	28	GLN	0	-0.063	-0.036	10.643	2.303	2.303	0.000	0.000	0.000	0.000
19	A	29	THR	0	-0.047	-0.021	9.260	1.427	1.427	0.000	0.000	0.000	0.000
20	A	30	LEU	0	0.006	0.011	12.096	0.834	0.834	0.000	0.000	0.000	0.000
21	A	31	ASP	-1	-0.814	-0.930	9.783	-25.317	-25.317	0.000	0.000	0.000	0.000
22	A	32	GLY	0	0.023	0.012	10.569	0.169	0.169	0.000	0.000	0.000	0.000
23	A	33	THR	0	-0.086	-0.046	11.119	1.680	1.680	0.000	0.000	0.000	0.000
24	A	34	VAL	0	-0.088	-0.055	14.584	1.398	1.398	0.000	0.000	0.000	0.000
25	A	35	GLY	0	0.017	0.021	12.555	1.050	1.050	0.000	0.000	0.000	0.000
26	A	36	PHE	0	-0.067	-0.052	11.003	0.853	0.853	0.000	0.000	0.000	0.000
27	A	37	VAL	0	-0.004	0.015	7.200	-3.408	-3.408	0.000	0.000	0.000	0.000
28	A	38	ILE	0	0.000	-0.007	6.317	3.890	3.890	0.000	0.000	0.000	0.000
29	A	39	ASP	-1	-0.938	-0.965	7.436	-25.046	-25.046	0.000	0.000	0.000	0.000
30	A	40	GLU	-1	-0.821	-0.882	8.413	-20.093	-20.093	0.000	0.000	0.000	0.000
31	A	41	MET	0	-0.014	-0.011	8.820	-0.844	-0.844	0.000	0.000	0.000	0.000
32	A	42	THR	0	-0.041	-0.026	11.011	0.612	0.612	0.000	0.000	0.000	0.000
33	A	43	PRO	0	0.018	-0.018	13.999	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	44	GLU	-1	-0.858	-0.911	16.406	-13.786	-13.786	0.000	0.000	0.000	0.000
35	A	45	ARG	1	0.728	0.834	16.192	17.740	17.740	0.000	0.000	0.000	0.000
36	A	46	ALA	0	0.030	0.033	11.844	-1.058	-1.058	0.000	0.000	0.000	0.000
37	A	47	THR	0	0.028	0.015	12.361	1.042	1.042	0.000	0.000	0.000	0.000
38	A	48	ALA	0	0.037	0.023	11.158	-2.299	-2.299	0.000	0.000	0.000	0.000
39	A	49	SER	0	-0.081	-0.034	11.999	2.524	2.524	0.000	0.000	0.000	0.000
40	A	50	VAL	0	0.054	0.036	12.714	-1.536	-1.536	0.000	0.000	0.000	0.000
41	A	51	GLU	-1	-0.854	-0.919	15.155	-14.973	-14.973	0.000	0.000	0.000	0.000
42	A	52	VAL	0	-0.067	-0.030	17.860	-0.117	-0.117	0.000	0.000	0.000	0.000
43	A	53	THR	0	0.040	0.024	19.211	0.734	0.734	0.000	0.000	0.000	0.000
44	A	54	ASP	-1	-0.842	-0.929	21.891	-11.920	-11.920	0.000	0.000	0.000	0.000
45	A	55	THR	0	-0.017	-0.001	19.012	0.684	0.684	0.000	0.000	0.000	0.000
46	A	56	LEU	0	0.019	0.031	17.795	-0.260	-0.260	0.000	0.000	0.000	0.000
47	A	57	ARG	1	0.768	0.869	21.148	12.789	12.789	0.000	0.000	0.000	0.000
48	A	58	GLN	0	0.044	0.024	24.998	0.146	0.146	0.000	0.000	0.000	0.000
49	A	59	ARG	1	0.949	0.962	27.806	9.234	9.234	0.000	0.000	0.000	0.000
50	A	60	TRP	0	0.000	-0.001	31.119	0.377	0.377	0.000	0.000	0.000	0.000
51	A	61	GLY	0	0.010	0.013	29.457	0.185	0.185	0.000	0.000	0.000	0.000
52	A	62	LEU	0	-0.005	0.001	28.245	-0.130	-0.130	0.000	0.000	0.000	0.000
53	A	63	VAL	0	0.029	0.012	22.211	-0.077	-0.077	0.000	0.000	0.000	0.000
54	A	64	HIS	0	0.004	0.000	23.024	0.487	0.487	0.000	0.000	0.000	0.000
55	A	65	GLY	0	0.046	0.018	23.309	-0.449	-0.449	0.000	0.000	0.000	0.000
56	A	66	GLY	0	0.043	0.006	22.491	-0.253	-0.253	0.000	0.000	0.000	0.000
57	A	67	ALA	0	0.016	0.012	19.034	-0.672	-0.672	0.000	0.000	0.000	0.000
58	A	68	TYR	0	0.006	-0.008	18.428	-0.737	-0.737	0.000	0.000	0.000	0.000
59	A	69	CYS	0	-0.034	-0.008	19.367	-0.248	-0.248	0.000	0.000	0.000	0.000
60	A	70	ALA	0	0.041	0.020	16.125	-0.400	-0.400	0.000	0.000	0.000	0.000
61	A	71	LEU	0	0.001	0.010	13.431	-1.093	-1.093	0.000	0.000	0.000	0.000
62	A	72	ALA	0	0.004	-0.011	14.690	-0.970	-0.970	0.000	0.000	0.000	0.000
63	A	73	GLU	-1	-0.830	-0.924	15.715	-17.235	-17.235	0.000	0.000	0.000	0.000
64	A	74	MET	0	0.000	0.026	9.652	-1.104	-1.104	0.000	0.000	0.000	0.000
65	A	75	LEU	0	0.014	0.008	11.419	-1.187	-1.187	0.000	0.000	0.000	0.000
66	A	76	ALA	0	0.019	0.003	12.677	-0.439	-0.439	0.000	0.000	0.000	0.000
67	A	77	THR	0	-0.027	-0.010	12.545	0.775	0.775	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.881	-0.958	7.765	-35.814	-35.814	0.000	0.000	0.000	0.000
69	A	79	ALA	0	0.016	0.004	10.181	-0.948	-0.948	0.000	0.000	0.000	0.000
70	A	80	THR	0	-0.030	-0.017	12.209	1.634	1.634	0.000	0.000	0.000	0.000
71	A	81	VAL	0	-0.006	-0.013	9.707	1.035	1.035	0.000	0.000	0.000	0.000
72	A	82	ALA	0	0.002	-0.005	9.276	0.166	0.166	0.000	0.000	0.000	0.000
73	A	83	VAL	0	-0.018	0.009	10.631	1.045	1.045	0.000	0.000	0.000	0.000
74	A	84	VAL	0	0.002	-0.015	14.319	1.330	1.330	0.000	0.000	0.000	0.000
75	A	85	HIS	0	-0.027	0.001	10.984	2.226	2.226	0.000	0.000	0.000	0.000
76	A	86	GLU	-1	-0.837	-0.907	13.325	-19.553	-19.553	0.000	0.000	0.000	0.000
77	A	87	LYS	1	0.742	0.863	14.692	19.199	19.199	0.000	0.000	0.000	0.000
78	A	88	GLY	0	0.009	0.013	17.234	0.974	0.974	0.000	0.000	0.000	0.000
79	A	89	MET	0	-0.050	-0.005	17.639	0.825	0.825	0.000	0.000	0.000	0.000
80	A	90	MET	0	-0.021	-0.014	15.321	-1.512	-1.512	0.000	0.000	0.000	0.000
81	A	91	ALA	0	0.015	-0.011	14.760	1.113	1.113	0.000	0.000	0.000	0.000
82	A	92	VAL	0	0.013	0.009	14.986	-1.150	-1.150	0.000	0.000	0.000	0.000
83	A	93	GLY	0	0.077	0.050	17.190	0.767	0.767	0.000	0.000	0.000	0.000
84	A	94	GLN	0	-0.075	-0.043	19.189	0.216	0.216	0.000	0.000	0.000	0.000
85	A	95	SER	0	-0.066	-0.049	22.657	0.644	0.644	0.000	0.000	0.000	0.000
86	A	96	ASN	0	0.018	-0.001	19.675	0.116	0.116	0.000	0.000	0.000	0.000
87	A	97	HIS	0	-0.002	0.005	22.887	0.186	0.186	0.000	0.000	0.000	0.000
88	A	98	THR	0	0.024	-0.004	22.829	-0.208	-0.208	0.000	0.000	0.000	0.000
89	A	99	SER	0	-0.048	-0.018	25.081	0.632	0.632	0.000	0.000	0.000	0.000
90	A	100	PHE	0	-0.025	-0.017	24.809	-0.274	-0.274	0.000	0.000	0.000	0.000
91	A	101	PHE	0	-0.019	-0.013	28.771	0.403	0.403	0.000	0.000	0.000	0.000
92	A	102	ARG	1	0.909	0.949	29.051	10.164	10.164	0.000	0.000	0.000	0.000
93	A	103	PRO	0	0.009	0.021	27.974	-0.390	-0.390	0.000	0.000	0.000	0.000
94	A	104	VAL	0	0.040	0.016	23.626	0.242	0.242	0.000	0.000	0.000	0.000
95	A	105	LYS	1	0.895	0.943	26.744	10.619	10.619	0.000	0.000	0.000	0.000
96	A	106	GLU	-1	-0.939	-0.980	24.820	-11.121	-11.121	0.000	0.000	0.000	0.000
97	A	107	GLY	0	0.047	0.043	23.081	0.082	0.082	0.000	0.000	0.000	0.000
98	A	108	HIS	1	0.797	0.861	17.274	15.168	15.168	0.000	0.000	0.000	0.000
99	A	109	VAL	0	-0.037	-0.005	18.603	0.837	0.837	0.000	0.000	0.000	0.000
100	A	110	ARG	1	0.868	0.933	16.926	13.217	13.217	0.000	0.000	0.000	0.000
101	A	111	ALA	0	0.000	-0.007	15.488	1.110	1.110	0.000	0.000	0.000	0.000
102	A	112	GLU	-1	-0.838	-0.907	15.760	-16.198	-16.198	0.000	0.000	0.000	0.000
103	A	113	ALA	0	-0.012	0.005	15.746	1.001	1.001	0.000	0.000	0.000	0.000
104	A	114	VAL	0	0.020	-0.003	17.383	-0.570	-0.570	0.000	0.000	0.000	0.000
105	A	115	ARG	1	0.818	0.919	19.168	15.737	15.737	0.000	0.000	0.000	0.000
106	A	116	ILE	0	-0.020	-0.014	21.054	0.466	0.466	0.000	0.000	0.000	0.000
107	A	117	HIS	0	-0.013	-0.010	23.602	0.510	0.510	0.000	0.000	0.000	0.000
108	A	118	ALA	0	0.035	0.009	22.187	-0.749	-0.749	0.000	0.000	0.000	0.000
109	A	119	GLY	0	0.000	0.019	23.331	0.346	0.346	0.000	0.000	0.000	0.000
110	A	120	SER	0	-0.020	-0.026	23.640	-0.503	-0.503	0.000	0.000	0.000	0.000
111	A	121	THR	0	-0.001	-0.001	23.925	-0.366	-0.366	0.000	0.000	0.000	0.000
112	A	122	THR	0	-0.021	-0.009	22.984	-0.158	-0.158	0.000	0.000	0.000	0.000
113	A	123	TRP	0	0.005	0.019	17.039	0.107	0.107	0.000	0.000	0.000	0.000
114	A	124	PHE	0	-0.004	-0.012	21.603	0.088	0.088	0.000	0.000	0.000	0.000
115	A	125	TRP	0	0.010	0.003	15.846	0.093	0.093	0.000	0.000	0.000	0.000
116	A	126	ASP	-1	-0.831	-0.902	21.004	-12.127	-12.127	0.000	0.000	0.000	0.000
117	A	127	VAL	0	-0.023	-0.018	17.907	-0.602	-0.602	0.000	0.000	0.000	0.000
118	A	128	SER	0	-0.029	-0.009	20.511	0.970	0.970	0.000	0.000	0.000	0.000
119	A	129	LEU	0	0.040	0.011	18.938	-0.685	-0.685	0.000	0.000	0.000	0.000
120	A	130	ARG	1	0.887	0.936	20.972	13.614	13.614	0.000	0.000	0.000	0.000
121	A	131	ASP	-1	-0.679	-0.821	21.574	-12.026	-12.026	0.000	0.000	0.000	0.000
122	A	132	ASP	-1	-0.769	-0.878	20.984	-14.411	-14.411	0.000	0.000	0.000	0.000
123	A	133	ALA	0	-0.053	-0.025	23.355	0.129	0.129	0.000	0.000	0.000	0.000
124	A	134	GLY	0	0.020	0.008	24.278	0.210	0.210	0.000	0.000	0.000	0.000
125	A	135	ARG	1	0.806	0.885	25.307	10.585	10.585	0.000	0.000	0.000	0.000
126	A	136	LEU	0	0.019	0.018	24.999	-0.399	-0.399	0.000	0.000	0.000	0.000
127	A	137	CYS	0	-0.086	-0.041	24.651	0.514	0.514	0.000	0.000	0.000	0.000
128	A	138	ALA	0	0.021	0.006	23.772	0.366	0.366	0.000	0.000	0.000	0.000
129	A	139	VAL	0	0.016	0.011	23.883	-0.255	-0.255	0.000	0.000	0.000	0.000
130	A	140	SER	0	0.011	-0.001	21.138	0.255	0.255	0.000	0.000	0.000	0.000
131	A	141	SER	0	-0.015	0.015	22.353	-0.267	-0.267	0.000	0.000	0.000	0.000
132	A	142	MET	0	-0.060	0.002	17.936	0.343	0.343	0.000	0.000	0.000	0.000
133	A	143	SER	0	-0.002	0.003	21.354	-0.162	-0.162	0.000	0.000	0.000	0.000
134	A	144	ILE	0	0.018	0.005	16.837	-0.036	-0.036	0.000	0.000	0.000	0.000
135	A	145	ALA	0	-0.010	0.005	20.024	0.543	0.543	0.000	0.000	0.000	0.000
136	A	146	VAL	0	0.019	0.002	18.506	-0.926	-0.926	0.000	0.000	0.000	0.000
137	A	147	ARG	1	0.850	0.909	19.825	14.233	14.233	0.000	0.000	0.000	0.000
138	A	148	PRO	0	0.046	0.016	19.984	-0.808	-0.808	0.000	0.000	0.000	0.000
139	A	149	ARG	1	0.844	0.917	15.419	19.927	19.927	0.000	0.000	0.000	0.000
140	A	150	ARG	0	0.043	0.036	20.049	-1.349	-1.349	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:THR)