FMO DATABASE

FMODB ID: 64Q2Z

Calculation Name: 6A4U-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | 1,2-ethanediol | magnesium ion | chloride ion

Ligand 3-letter code: SO4 | EDO | MG | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6A4U

Chain ID: A

ChEMBL ID:

UniProt ID: T2B7E1

Base Structure: X-ray

Registration Date: 2025-10-06

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	169
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1734218.523143
FMO2-HF: Nuclear repulsion	1665551.198618
FMO2-HF: Total energy	-68667.324524
FMO2-MP2: Total energy	-68865.664663

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-71.196	-68.854	0.628	-1.067	-1.901	-0.006

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.871 / q_NPA : 0.933

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	4	GLN	0	0.013	-0.002	3.523	-3.227	-1.828	0.031	-0.648	-0.782	-0.001
5	A	6	ARG	1	0.715	0.859	2.551	41.902	42.725	0.599	-0.415	-1.006	-0.005
6	A	7	GLN	0	0.016	0.003	4.934	-2.026	-1.947	-0.001	-0.002	-0.075	0.000
74	A	76	GLY	0	0.036	0.025	5.010	-7.368	-7.327	-0.001	-0.002	-0.038	0.000
4	A	5	VAL	0	0.020	0.014	5.852	3.011	3.011	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.034	-0.025	7.615	1.257	1.257	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.020	-0.004	6.763	2.116	2.116	0.000	0.000	0.000	0.000
9	A	10	HIS	0	0.087	0.049	6.990	-5.178	-5.178	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.933	-0.971	8.593	-27.319	-27.319	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.843	-0.931	9.725	-18.455	-18.455	0.000	0.000	0.000	0.000
12	A	13	CYS	0	-0.063	-0.027	11.423	1.401	1.401	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.762	-0.838	7.469	-34.388	-34.388	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.005	-0.007	11.190	1.071	1.071	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.032	0.009	13.876	1.290	1.290	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.009	0.011	13.370	0.975	0.975	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.004	-0.007	12.171	1.124	1.124	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.869	0.935	16.207	15.823	15.823	0.000	0.000	0.000	0.000
19	A	20	GLN	0	0.046	0.035	18.959	0.494	0.494	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.023	-0.011	16.336	0.552	0.552	0.000	0.000	0.000	0.000
21	A	22	ASN	0	-0.100	-0.059	20.401	0.785	0.785	0.000	0.000	0.000	0.000
22	A	23	MET	0	0.011	0.025	22.767	0.462	0.462	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.778	-0.893	22.819	-11.741	-11.741	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.032	-0.022	22.668	0.437	0.437	0.000	0.000	0.000	0.000
25	A	26	TYR	0	-0.023	-0.013	26.308	0.487	0.487	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.046	0.030	28.458	0.420	0.420	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.034	-0.027	28.908	0.353	0.353	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.007	-0.004	30.536	0.456	0.456	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.010	-0.017	32.377	0.351	0.351	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.017	-0.052	32.895	0.449	0.449	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.003	0.005	33.806	0.240	0.240	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.033	-0.012	36.324	0.313	0.313	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.038	-0.011	38.458	0.228	0.228	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.005	0.005	39.043	0.223	0.223	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.004	-0.012	38.556	0.068	0.068	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.057	-0.034	42.529	0.176	0.176	0.000	0.000	0.000	0.000
37	A	38	PHE	0	0.000	-0.020	43.285	0.171	0.171	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.949	-0.972	44.577	-6.997	-6.997	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.706	0.822	47.159	6.542	6.542	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.923	-0.965	49.462	-5.897	-5.897	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.843	-0.887	51.778	-6.066	-6.066	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.049	-0.016	48.549	0.021	0.021	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.029	-0.017	51.166	0.061	0.061	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.076	-0.024	48.652	0.092	0.092	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.034	0.009	47.445	-0.154	-0.154	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.067	0.042	46.141	-0.152	-0.152	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.041	-0.035	44.526	-0.163	-0.163	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.001	0.011	42.870	-0.201	-0.201	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.845	0.927	41.588	6.994	6.994	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.053	0.024	38.948	-0.223	-0.223	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.019	0.004	38.021	-0.233	-0.233	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.893	0.947	35.474	8.351	8.351	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.900	-0.958	36.070	-7.984	-7.984	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.017	-0.024	34.412	-0.294	-0.294	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.060	-0.036	32.658	-0.344	-0.344	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.824	-0.896	31.305	-9.541	-9.541	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.888	-0.947	29.936	-10.212	-10.212	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.853	-0.929	28.187	-10.889	-10.889	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.819	0.905	26.453	9.818	9.818	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.855	-0.933	25.174	-12.058	-12.058	0.000	0.000	0.000	0.000
61	A	63	HIS	1	0.866	0.957	24.114	10.112	10.112	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.038	0.023	22.045	-0.745	-0.745	0.000	0.000	0.000	0.000
63	A	65	GLN	0	-0.079	-0.054	20.477	-0.846	-0.846	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.035	-0.010	19.870	-0.939	-0.939	0.000	0.000	0.000	0.000
65	A	67	PHE	0	0.043	0.018	17.206	-1.150	-1.150	0.000	0.000	0.000	0.000
66	A	68	MET	0	-0.049	-0.020	15.832	-1.217	-1.217	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.937	0.964	15.071	13.187	13.187	0.000	0.000	0.000	0.000
68	A	70	TYR	0	-0.002	-0.010	13.332	-1.552	-1.552	0.000	0.000	0.000	0.000
69	A	71	GLN	0	0.037	0.018	10.721	-2.929	-2.929	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.024	-0.015	9.892	-3.679	-3.679	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.907	0.958	10.034	14.918	14.918	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.766	0.875	9.043	22.403	22.403	0.000	0.000	0.000	0.000
73	A	75	GLY	0	-0.057	-0.034	5.691	-3.239	-3.239	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.824	0.890	6.937	35.916	35.916	0.000	0.000	0.000	0.000
76	A	78	ILE	0	0.045	0.025	9.577	0.786	0.786	0.000	0.000	0.000	0.000
77	A	79	VAL	0	-0.060	-0.020	12.219	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.028	0.014	14.824	0.703	0.703	0.000	0.000	0.000	0.000
79	A	81	GLN	0	-0.008	-0.006	18.494	-0.401	-0.401	0.000	0.000	0.000	0.000
80	A	82	GLN	0	0.033	0.013	21.232	-0.272	-0.272	0.000	0.000	0.000	0.000
81	A	83	ILE	0	0.040	0.037	24.992	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.019	-0.002	27.000	0.292	0.292	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.028	0.003	29.976	0.041	0.041	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.021	0.013	33.501	0.025	0.025	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.044	-0.019	35.433	0.139	0.139	0.000	0.000	0.000	0.000
86	A	88	MET	0	-0.045	-0.014	37.627	0.240	0.240	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.868	0.923	40.321	6.788	6.788	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.835	-0.891	42.655	-6.498	-6.498	0.000	0.000	0.000	0.000
89	A	91	TRP	0	0.007	-0.014	37.793	-0.088	-0.088	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.012	0.034	44.360	0.008	0.008	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.010	-0.030	47.988	0.011	0.011	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.075	0.023	46.590	-0.154	-0.154	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.053	-0.044	45.728	-0.125	-0.125	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.848	-0.902	45.379	-6.576	-6.576	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.035	0.024	42.352	-0.176	-0.176	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.014	0.007	40.999	-0.207	-0.207	0.000	0.000	0.000	0.000
97	A	99	GLN	0	-0.061	-0.033	40.926	-0.072	-0.072	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.037	0.017	39.506	-0.152	-0.152	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.028	0.018	36.855	-0.235	-0.235	0.000	0.000	0.000	0.000
100	A	103	LEU	0	-0.037	-0.010	36.137	-0.211	-0.211	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.949	-0.982	36.388	-8.033	-8.033	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.034	-0.004	31.186	-0.261	-0.261	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.721	-0.813	31.875	-9.679	-9.679	0.000	0.000	0.000	0.000
104	A	107	LYS	1	0.906	0.950	31.427	7.916	7.916	0.000	0.000	0.000	0.000
105	A	108	GLN	0	-0.048	-0.017	30.611	-0.336	-0.336	0.000	0.000	0.000	0.000
106	A	109	VAL	0	0.041	0.013	26.499	-0.414	-0.414	0.000	0.000	0.000	0.000
107	A	110	ASN	0	0.032	0.003	26.713	-0.576	-0.576	0.000	0.000	0.000	0.000
108	A	111	GLN	0	-0.082	-0.046	27.477	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	112	SER	0	0.001	-0.013	23.256	-0.322	-0.322	0.000	0.000	0.000	0.000
110	A	113	LEU	0	0.011	0.001	22.405	-0.697	-0.697	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.007	0.001	23.060	-0.407	-0.407	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.904	-0.935	23.440	-11.623	-11.623	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.010	0.010	16.821	-0.651	-0.651	0.000	0.000	0.000	0.000
114	A	117	HIS	1	0.850	0.894	19.062	11.977	11.977	0.000	0.000	0.000	0.000
115	A	118	SER	0	-0.043	-0.009	20.907	-0.255	-0.255	0.000	0.000	0.000	0.000
116	A	119	THR	0	-0.009	-0.014	15.972	-0.326	-0.326	0.000	0.000	0.000	0.000
117	A	120	ALA	0	0.004	-0.010	16.095	-0.800	-0.800	0.000	0.000	0.000	0.000
118	A	121	SER	0	-0.052	-0.035	17.172	-0.153	-0.153	0.000	0.000	0.000	0.000
119	A	122	GLY	0	-0.016	0.000	19.470	0.026	0.026	0.000	0.000	0.000	0.000
120	A	123	ASN	0	-0.045	-0.026	13.660	-0.315	-0.315	0.000	0.000	0.000	0.000
121	A	124	ASN	0	-0.052	-0.020	14.472	-0.430	-0.430	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.758	-0.866	12.393	-21.451	-21.451	0.000	0.000	0.000	0.000
123	A	126	PRO	0	0.050	0.017	15.302	0.429	0.429	0.000	0.000	0.000	0.000
124	A	127	HIS	0	-0.043	-0.003	14.445	0.301	0.301	0.000	0.000	0.000	0.000
125	A	128	LEU	0	0.011	0.002	14.032	0.279	0.279	0.000	0.000	0.000	0.000
126	A	129	THR	0	0.003	-0.004	16.551	0.420	0.420	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.893	0.944	19.852	13.088	13.088	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.060	-0.023	16.871	0.289	0.289	0.000	0.000	0.000	0.000
129	A	132	LEU	0	0.004	-0.002	18.672	0.410	0.410	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.824	-0.894	21.915	-11.804	-11.804	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.848	-0.913	24.003	-11.438	-11.438	0.000	0.000	0.000	0.000
132	A	135	GLU	-1	-0.995	-1.003	21.812	-12.103	-12.103	0.000	0.000	0.000	0.000
133	A	136	TYR	0	-0.072	-0.045	20.745	-0.257	-0.257	0.000	0.000	0.000	0.000
134	A	137	LEU	0	-0.022	-0.019	24.874	0.372	0.372	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.916	-0.942	27.571	-9.115	-9.115	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.815	-0.911	28.779	-9.851	-9.851	0.000	0.000	0.000	0.000
137	A	140	GLN	0	0.021	0.004	28.767	0.409	0.409	0.000	0.000	0.000	0.000
138	A	141	VAL	0	-0.040	-0.021	30.888	0.353	0.353	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.897	-0.946	33.567	-8.271	-8.271	0.000	0.000	0.000	0.000
140	A	143	SER	0	-0.099	-0.067	33.478	0.442	0.442	0.000	0.000	0.000	0.000
141	A	144	ILE	0	-0.005	-0.015	32.868	0.324	0.324	0.000	0.000	0.000	0.000
142	A	145	LYS	1	0.794	0.885	36.538	7.511	7.511	0.000	0.000	0.000	0.000
143	A	146	LYS	1	0.970	0.984	36.900	8.472	8.472	0.000	0.000	0.000	0.000
144	A	147	ILE	0	0.075	0.031	37.057	0.275	0.275	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.023	0.018	40.741	0.198	0.198	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.857	-0.907	42.699	-6.826	-6.826	0.000	0.000	0.000	0.000
147	A	150	MET	0	-0.064	-0.017	42.504	0.184	0.184	0.000	0.000	0.000	0.000
148	A	151	ILE	0	0.031	0.019	42.651	0.218	0.218	0.000	0.000	0.000	0.000
149	A	152	THR	0	-0.079	-0.049	46.372	0.219	0.219	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.885	0.934	47.010	6.716	6.716	0.000	0.000	0.000	0.000
151	A	154	LEU	0	0.049	0.047	48.078	0.161	0.161	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.923	0.944	48.251	6.544	6.544	0.000	0.000	0.000	0.000
153	A	156	ARG	1	0.882	0.956	51.839	5.969	5.969	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.010	0.007	53.641	0.115	0.115	0.000	0.000	0.000	0.000
155	A	158	GLY	0	0.006	0.016	54.715	0.101	0.101	0.000	0.000	0.000	0.000
156	A	159	PRO	0	-0.066	-0.018	51.738	0.077	0.077	0.000	0.000	0.000	0.000
157	A	160	THR	0	0.057	0.024	52.830	-0.058	-0.058	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.035	0.013	55.173	0.083	0.083	0.000	0.000	0.000	0.000
159	A	162	LEU	0	-0.002	-0.013	56.626	-0.065	-0.065	0.000	0.000	0.000	0.000
160	A	163	GLY	0	0.054	0.019	56.331	-0.029	-0.029	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.858	-0.933	51.015	-6.192	-6.192	0.000	0.000	0.000	0.000
162	A	165	TYR	0	0.025	0.007	52.378	-0.112	-0.112	0.000	0.000	0.000	0.000
163	A	166	MET	0	-0.023	-0.027	53.975	-0.024	-0.024	0.000	0.000	0.000	0.000
164	A	167	PHE	0	0.000	0.000	46.282	-0.036	-0.036	0.000	0.000	0.000	0.000
165	A	168	ASP	-1	-0.744	-0.873	49.021	-6.453	-6.453	0.000	0.000	0.000	0.000
166	A	169	LYS	1	0.805	0.882	49.647	5.887	5.887	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.993	-0.978	49.909	-6.083	-6.083	0.000	0.000	0.000	0.000
168	A	171	LEU	0	-0.099	-0.036	43.581	-0.102	-0.102	0.000	0.000	0.000	0.000
169	A	172	ASN	-1	-0.906	-0.938	45.635	-6.831	-6.831	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)