FMO DATABASE

FMODB ID: 1Y6MZ

Calculation Name: 3OON-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3OON

Chain ID: A

ChEMBL ID:

UniProt ID: O51189

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	123
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1129445.100776
FMO2-HF: Nuclear repulsion	1079888.20609
FMO2-HF: Total energy	-49556.894685
FMO2-MP2: Total energy	-49704.268058

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:266:ASN)

Summations of interaction energy for fragment #1(A:266:ASN)

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.
-22.724	-25.641	30.166	-13.721	-13.53	-0.087

Interaction energy analysis for fragmet #1(A:266:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.782 / q_NPA : 0.861

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	268	ALA	0	-0.034	-0.005	2.770	7.965	10.699	0.054	-1.228	-1.560	-0.004
4	A	269	ILE	0	0.007	0.008	3.885	-8.071	-7.756	0.000	-0.162	-0.153	-0.001
18	A	283	ASP	-1	-0.779	-0.871	1.710	-88.750	-92.984	17.808	-8.138	-5.437	-0.096
19	A	284	ILE	0	0.002	0.001	4.999	-0.719	-0.687	-0.001	-0.003	-0.027	0.000
20	A	285	GLU	-1	-0.835	-0.907	5.324	-25.831	-25.637	-0.001	-0.003	-0.191	0.000
32	A	297	GLU	-1	-0.811	-0.913	5.361	-32.457	-32.386	-0.001	0.000	-0.070	0.000
35	A	300	LYS	1	0.821	0.918	2.814	46.628	48.055	0.148	-0.678	-0.897	0.008
109	A	374	PRO	0	-0.013	0.022	4.765	1.492	1.513	-0.001	-0.002	-0.018	0.000
111	A	376	LYS	0	-0.038	-0.029	1.942	3.042	-1.597	11.792	-2.963	-4.190	0.007
114	A	379	ASN	0	-0.044	0.003	3.305	-2.012	-0.850	0.368	-0.544	-0.987	-0.001
5	A	270	GLU	-1	-0.929	-0.953	5.839	-41.227	-41.227	0.000	0.000	0.000	0.000
6	A	271	VAL	0	-0.036	-0.023	8.048	2.758	2.758	0.000	0.000	0.000	0.000
7	A	272	GLU	-1	-0.829	-0.895	11.717	-20.356	-20.356	0.000	0.000	0.000	0.000
8	A	273	LYS	1	0.929	0.966	14.779	14.351	14.351	0.000	0.000	0.000	0.000
9	A	274	ASN	0	0.023	0.001	18.232	0.813	0.813	0.000	0.000	0.000	0.000
10	A	275	ASN	0	0.004	-0.013	21.016	0.134	0.134	0.000	0.000	0.000	0.000
11	A	276	LYS	1	0.919	0.974	20.161	15.589	15.589	0.000	0.000	0.000	0.000
12	A	277	GLY	0	0.049	0.038	21.991	0.296	0.296	0.000	0.000	0.000	0.000
13	A	278	ILE	0	-0.051	-0.028	16.136	-0.332	-0.332	0.000	0.000	0.000	0.000
14	A	279	ASN	0	-0.060	-0.034	13.812	-1.229	-1.229	0.000	0.000	0.000	0.000
15	A	280	LEU	0	0.022	0.014	11.877	-1.029	-1.029	0.000	0.000	0.000	0.000
16	A	281	SER	0	0.005	0.003	10.064	0.594	0.594	0.000	0.000	0.000	0.000
17	A	282	PHE	0	0.011	-0.014	6.091	-3.265	-3.265	0.000	0.000	0.000	0.000
21	A	286	PHE	0	0.021	-0.005	7.862	1.483	1.483	0.000	0.000	0.000	0.000
22	A	287	TYR	-1	-0.868	-0.940	11.417	-17.046	-17.046	0.000	0.000	0.000	0.000
23	A	288	PRO	0	0.023	-0.004	14.207	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	289	ASN	0	-0.045	-0.024	15.387	0.258	0.258	0.000	0.000	0.000	0.000
25	A	290	SER	0	0.050	0.048	15.952	0.659	0.659	0.000	0.000	0.000	0.000
26	A	291	PHE	0	0.026	0.002	15.202	-0.874	-0.874	0.000	0.000	0.000	0.000
27	A	292	GLN	0	-0.030	-0.011	15.962	0.050	0.050	0.000	0.000	0.000	0.000
28	A	293	ILE	0	-0.004	-0.005	10.838	-0.562	-0.562	0.000	0.000	0.000	0.000
29	A	294	LEU	0	0.027	0.017	9.319	0.791	0.791	0.000	0.000	0.000	0.000
30	A	295	GLN	0	0.019	0.005	11.275	-0.852	-0.852	0.000	0.000	0.000	0.000
31	A	296	LYS	1	0.818	0.898	6.064	25.962	25.962	0.000	0.000	0.000	0.000
33	A	298	TYR	0	0.019	0.012	8.625	-1.092	-1.092	0.000	0.000	0.000	0.000
34	A	299	LYS	1	0.971	1.001	10.018	22.101	22.101	0.000	0.000	0.000	0.000
36	A	301	ILE	0	0.024	0.009	9.072	-0.050	-0.050	0.000	0.000	0.000	0.000
37	A	302	ASP	-1	-0.813	-0.894	12.103	-17.978	-17.978	0.000	0.000	0.000	0.000
38	A	303	LEU	0	-0.071	-0.027	8.880	1.217	1.217	0.000	0.000	0.000	0.000
39	A	304	ILE	0	0.022	0.012	10.131	1.016	1.016	0.000	0.000	0.000	0.000
40	A	305	ALA	0	0.019	0.002	13.615	1.298	1.298	0.000	0.000	0.000	0.000
41	A	306	LYS	1	0.968	0.986	15.859	18.427	18.427	0.000	0.000	0.000	0.000
42	A	307	LEU	0	-0.007	-0.002	12.520	0.921	0.921	0.000	0.000	0.000	0.000
43	A	308	LEU	0	0.006	-0.007	16.899	1.157	1.157	0.000	0.000	0.000	0.000
44	A	309	GLU	-1	-0.875	-0.939	19.257	-13.727	-13.727	0.000	0.000	0.000	0.000
45	A	310	LYS	1	0.817	0.917	20.520	15.624	15.624	0.000	0.000	0.000	0.000
46	A	311	PHE	0	-0.004	-0.001	18.401	0.652	0.652	0.000	0.000	0.000	0.000
47	A	312	LYS	1	0.978	1.001	22.732	12.034	12.034	0.000	0.000	0.000	0.000
48	A	313	LYS	1	0.960	0.962	25.453	10.062	10.062	0.000	0.000	0.000	0.000
49	A	314	ASN	0	-0.016	0.010	23.524	0.326	0.326	0.000	0.000	0.000	0.000
50	A	315	ASN	0	0.042	0.034	24.877	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	316	ILE	0	0.001	-0.009	18.740	-0.562	-0.562	0.000	0.000	0.000	0.000
52	A	317	LEU	0	0.003	0.008	19.674	0.707	0.707	0.000	0.000	0.000	0.000
53	A	318	ILE	0	-0.028	0.005	15.205	-1.050	-1.050	0.000	0.000	0.000	0.000
54	A	319	GLU	-1	-0.824	-0.912	15.668	-15.747	-15.747	0.000	0.000	0.000	0.000
55	A	320	GLY	0	0.039	0.024	13.869	-1.674	-1.674	0.000	0.000	0.000	0.000
56	A	321	HIS	0	-0.009	-0.024	12.399	1.579	1.579	0.000	0.000	0.000	0.000
57	A	322	THR	0	-0.030	-0.036	13.757	-0.409	-0.409	0.000	0.000	0.000	0.000
58	A	323	GLU	-1	-0.822	-0.919	10.101	-23.687	-23.687	0.000	0.000	0.000	0.000
59	A	324	GLN	0	0.002	0.005	14.926	0.459	0.459	0.000	0.000	0.000	0.000
60	A	325	PHE	0	0.003	0.001	18.066	0.102	0.102	0.000	0.000	0.000	0.000
61	A	326	GLY	0	0.054	0.032	21.376	0.442	0.442	0.000	0.000	0.000	0.000
62	A	327	LEU	0	0.024	0.008	23.248	0.041	0.041	0.000	0.000	0.000	0.000
63	A	328	GLU	-1	-0.853	-0.937	23.844	-11.741	-11.741	0.000	0.000	0.000	0.000
64	A	329	GLU	-1	-0.907	-0.948	23.857	-11.167	-11.167	0.000	0.000	0.000	0.000
65	A	330	GLU	-1	-0.923	-0.960	23.160	-11.769	-11.769	0.000	0.000	0.000	0.000
66	A	331	MET	0	-0.055	-0.020	19.961	-0.794	-0.794	0.000	0.000	0.000	0.000
67	A	332	HIS	0	0.015	0.015	19.656	-1.045	-1.045	0.000	0.000	0.000	0.000
68	A	333	GLU	-1	-0.752	-0.850	20.864	-12.283	-12.283	0.000	0.000	0.000	0.000
69	A	334	LEU	0	-0.044	-0.017	17.051	-0.479	-0.479	0.000	0.000	0.000	0.000
70	A	335	SER	0	-0.082	-0.045	16.384	-0.773	-0.773	0.000	0.000	0.000	0.000
71	A	336	GLU	-1	-0.797	-0.903	16.899	-13.142	-13.142	0.000	0.000	0.000	0.000
72	A	337	LYS	1	0.855	0.917	19.132	11.556	11.556	0.000	0.000	0.000	0.000
73	A	338	ARG	1	0.838	0.927	12.534	17.892	17.892	0.000	0.000	0.000	0.000
74	A	339	ALA	0	0.003	0.005	15.113	-0.673	-0.673	0.000	0.000	0.000	0.000
75	A	340	ARG	1	0.823	0.878	16.515	12.327	12.327	0.000	0.000	0.000	0.000
76	A	341	ALA	0	-0.014	0.012	15.592	0.270	0.270	0.000	0.000	0.000	0.000
77	A	342	ILE	0	-0.008	-0.002	11.642	-0.064	-0.064	0.000	0.000	0.000	0.000
78	A	343	GLY	0	0.034	0.003	15.476	0.222	0.222	0.000	0.000	0.000	0.000
79	A	344	ASN	0	-0.003	-0.012	18.874	0.534	0.534	0.000	0.000	0.000	0.000
80	A	345	TYR	0	-0.061	-0.049	15.857	0.873	0.873	0.000	0.000	0.000	0.000
81	A	346	LEU	0	0.009	-0.002	16.233	0.246	0.246	0.000	0.000	0.000	0.000
82	A	347	ILE	0	-0.018	0.003	19.616	0.499	0.499	0.000	0.000	0.000	0.000
83	A	348	LYS	1	0.923	0.967	20.658	13.682	13.682	0.000	0.000	0.000	0.000
84	A	349	MET	0	-0.032	-0.014	18.344	0.324	0.324	0.000	0.000	0.000	0.000
85	A	350	LYS	1	0.826	0.906	21.744	11.127	11.127	0.000	0.000	0.000	0.000
86	A	351	VAL	0	-0.015	0.004	19.521	0.238	0.238	0.000	0.000	0.000	0.000
87	A	352	LYS	1	0.769	0.878	21.738	13.436	13.436	0.000	0.000	0.000	0.000
88	A	353	ASP	-1	-0.796	-0.875	24.253	-10.855	-10.855	0.000	0.000	0.000	0.000
89	A	354	LYS	1	0.968	0.953	25.786	9.617	9.617	0.000	0.000	0.000	0.000
90	A	355	ASP	-1	-0.914	-0.952	26.699	-10.219	-10.219	0.000	0.000	0.000	0.000
91	A	356	GLN	0	-0.025	-0.003	25.450	-0.097	-0.097	0.000	0.000	0.000	0.000
92	A	357	ILE	0	-0.048	-0.022	20.990	-0.621	-0.621	0.000	0.000	0.000	0.000
93	A	358	LEU	0	0.002	0.014	23.191	0.398	0.398	0.000	0.000	0.000	0.000
94	A	359	PHE	0	0.002	-0.015	19.734	-0.799	-0.799	0.000	0.000	0.000	0.000
95	A	360	LYS	1	0.907	0.960	19.663	13.790	13.790	0.000	0.000	0.000	0.000
96	A	361	GLY	0	0.086	0.055	18.610	-0.945	-0.945	0.000	0.000	0.000	0.000
97	A	362	TRP	0	-0.063	-0.067	17.071	1.032	1.032	0.000	0.000	0.000	0.000
98	A	363	GLY	0	0.041	0.024	18.958	0.398	0.398	0.000	0.000	0.000	0.000
99	A	364	SER	0	0.020	-0.003	17.328	-1.116	-1.116	0.000	0.000	0.000	0.000
100	A	365	GLN	0	-0.011	0.003	18.746	-0.240	-0.240	0.000	0.000	0.000	0.000
101	A	366	LYS	1	0.883	0.958	15.327	18.308	18.308	0.000	0.000	0.000	0.000
102	A	367	PRO	0	0.001	-0.024	13.957	-0.390	-0.390	0.000	0.000	0.000	0.000
103	A	368	LYS	1	0.850	0.929	15.688	13.106	13.106	0.000	0.000	0.000	0.000
104	A	369	TYR	0	0.001	0.005	17.937	0.447	0.447	0.000	0.000	0.000	0.000
105	A	370	PRO	0	-0.077	-0.020	13.685	0.184	0.184	0.000	0.000	0.000	0.000
106	A	371	LYS	1	0.885	0.929	14.436	21.089	21.089	0.000	0.000	0.000	0.000
107	A	372	SER	0	0.019	0.022	10.350	-0.099	-0.099	0.000	0.000	0.000	0.000
108	A	373	SER	0	-0.001	-0.025	9.421	0.793	0.793	0.000	0.000	0.000	0.000
110	A	375	LEU	0	0.013	0.006	5.394	-2.715	-2.715	0.000	0.000	0.000	0.000
112	A	377	ALA	0	-0.012	-0.014	6.471	1.542	1.542	0.000	0.000	0.000	0.000
113	A	378	LYS	0	0.020	0.010	8.013	1.362	1.362	0.000	0.000	0.000	0.000
115	A	380	ARG	1	0.905	0.945	5.694	21.808	21.808	0.000	0.000	0.000	0.000
116	A	381	ARG	1	0.872	0.915	7.358	23.618	23.618	0.000	0.000	0.000	0.000
117	A	382	VAL	0	-0.041	-0.019	8.320	3.268	3.268	0.000	0.000	0.000	0.000
118	A	383	GLU	-1	-0.790	-0.875	10.142	-24.675	-24.675	0.000	0.000	0.000	0.000
119	A	384	ILE	0	-0.008	-0.004	12.884	1.561	1.561	0.000	0.000	0.000	0.000
120	A	385	THR	0	-0.012	-0.002	15.258	-0.774	-0.774	0.000	0.000	0.000	0.000
121	A	386	ILE	0	-0.002	-0.004	16.904	0.808	0.808	0.000	0.000	0.000	0.000
122	A	387	LEU	0	-0.040	-0.023	19.869	0.097	0.097	0.000	0.000	0.000	0.000
123	A	388	ASN	-1	-0.906	-0.950	23.228	-12.105	-12.105	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:266:ASN)