FMO DATABASE

FMODB ID: 241KR

Calculation Name: 2EC2-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2EC2

Chain ID: A

ChEMBL ID:

UniProt ID: Q974H8

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	129
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1147112.855166
FMO2-HF: Nuclear repulsion	1093644.234336
FMO2-HF: Total energy	-53468.62083
FMO2-MP2: Total energy	-53624.789453

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
111.406	114.545	3.533	-2.358	-4.312	-0.022

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.824 / q_NPA : 0.911

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

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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	3	TYR	0	-0.038	-0.014	2.825	-4.775	-1.628	0.222	-1.468	-1.901	-0.013
12	A	12	LEU	0	0.013	0.003	2.255	-4.193	-5.084	3.306	-0.733	-1.682	-0.009
14	A	14	ASN	0	0.054	0.030	3.690	2.872	3.148	0.003	-0.059	-0.220	0.000
113	A	114	GLY	0	0.002	0.008	3.898	-3.241	-3.075	0.003	-0.047	-0.121	0.000
114	A	115	ASN	0	-0.019	-0.011	3.906	1.587	2.009	0.000	-0.045	-0.377	0.000
115	A	116	VAL	0	0.019	0.005	4.730	-7.512	-7.493	-0.001	-0.006	-0.011	0.000
4	A	4	LYS	1	0.885	0.946	6.211	35.154	35.154	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.004	-0.026	9.444	-0.173	-0.173	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.050	-0.009	12.899	1.397	1.397	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.946	0.950	16.341	13.001	13.001	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.049	0.031	18.659	0.574	0.574	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.034	0.027	14.605	0.056	0.056	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.877	0.942	8.185	30.327	30.327	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.017	-0.026	9.450	0.572	0.572	0.000	0.000	0.000	0.000
13	A	13	CYS	0	-0.064	-0.026	6.508	2.243	2.243	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.017	-0.001	7.619	0.478	0.478	0.000	0.000	0.000	0.000
16	A	16	HIS	1	0.831	0.916	8.352	24.731	24.731	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.002	-0.013	12.304	0.900	0.900	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.048	0.017	15.973	-0.056	-0.056	0.000	0.000	0.000	0.000
19	A	19	TRP	0	-0.057	-0.029	18.514	0.324	0.324	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.085	0.052	22.412	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.032	0.008	25.471	0.124	0.124	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.835	0.901	28.407	9.212	9.212	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.044	-0.011	31.912	0.223	0.223	0.000	0.000	0.000	0.000
24	A	24	ARG	1	1.035	0.998	30.526	9.031	9.031	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.939	0.972	32.278	7.906	7.906	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.996	0.993	31.680	8.888	8.888	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.016	0.020	30.182	0.023	0.023	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.017	0.018	24.607	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.036	0.001	27.158	-0.278	-0.278	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.023	0.008	28.612	0.041	0.041	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.876	-0.932	27.959	-8.829	-8.829	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.016	0.015	27.724	-0.199	-0.199	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.034	-0.016	24.442	-0.387	-0.387	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.919	-0.958	23.553	-10.854	-10.854	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.077	0.038	23.836	-0.326	-0.326	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.059	-0.060	22.170	-0.288	-0.288	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.928	0.956	19.272	12.109	12.109	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.897	-0.925	19.450	-12.401	-12.401	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.044	0.007	21.242	-0.402	-0.402	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.045	-0.030	18.496	-0.190	-0.190	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.900	0.957	14.061	15.608	15.608	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.044	0.031	18.103	-0.576	-0.576	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.031	-0.024	20.411	-0.046	-0.046	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.037	-0.017	15.243	-0.200	-0.200	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.883	-0.935	16.815	-17.348	-17.348	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.960	-0.981	18.404	-12.083	-12.083	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.087	-0.031	17.628	0.245	0.245	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.069	0.040	16.426	-0.243	-0.243	0.000	0.000	0.000	0.000
49	A	49	CYS	0	-0.162	-0.086	8.781	1.218	1.218	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.708	-0.816	8.599	-29.351	-29.351	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.036	-0.039	10.415	-1.165	-1.165	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.030	0.001	5.051	-0.479	-0.479	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.003	-0.007	8.129	0.444	0.444	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.044	-0.022	10.844	0.230	0.230	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.888	-0.909	14.585	-15.867	-15.867	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.010	-0.033	17.178	0.115	0.115	0.000	0.000	0.000	0.000
57	A	57	MET	0	0.018	0.025	20.782	0.245	0.245	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.054	-0.041	23.339	0.096	0.096	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.928	-0.970	24.653	-11.063	-11.063	0.000	0.000	0.000	0.000
60	A	60	HIS	0	-0.016	-0.018	18.143	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.019	0.010	18.616	0.050	0.050	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.031	0.007	11.987	-1.086	-1.086	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.014	0.015	14.036	-0.147	-0.147	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.041	-0.023	5.734	-0.636	-0.636	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.067	0.020	10.131	-0.238	-0.238	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.013	0.000	6.725	-2.427	-2.427	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.029	0.011	11.258	-1.278	-1.278	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.016	0.002	12.661	0.776	0.776	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.912	0.968	14.236	16.921	16.921	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.050	-0.037	16.127	1.421	1.421	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.050	0.032	16.706	-0.803	-0.803	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.064	0.010	15.426	0.430	0.430	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.021	0.006	17.743	0.156	0.156	0.000	0.000	0.000	0.000
74	A	75	TYR	0	-0.022	0.003	20.501	0.673	0.673	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.044	0.020	15.144	0.376	0.376	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.010	0.016	19.300	0.307	0.307	0.000	0.000	0.000	0.000
77	A	78	ASN	0	-0.030	-0.032	20.442	0.299	0.299	0.000	0.000	0.000	0.000
78	A	79	TYR	0	0.039	0.033	21.468	0.789	0.789	0.000	0.000	0.000	0.000
79	A	80	PHE	0	0.068	0.025	16.213	0.474	0.474	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.837	0.943	21.506	12.304	12.304	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.011	0.002	24.195	0.444	0.444	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.874	0.931	25.020	12.090	12.090	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.056	0.011	23.409	0.404	0.404	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.024	-0.009	25.507	0.377	0.377	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.926	0.957	28.744	9.545	9.545	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.052	0.032	26.066	0.370	0.370	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.022	0.010	25.429	0.309	0.309	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.038	-0.027	29.861	0.359	0.359	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.919	0.969	32.774	8.362	8.362	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.952	0.978	30.842	9.547	9.547	0.000	0.000	0.000	0.000
91	A	92	PHE	0	0.049	0.031	29.818	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.032	-0.028	34.801	0.122	0.122	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.865	-0.919	38.113	-7.142	-7.142	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.038	0.015	32.104	0.040	0.040	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.922	0.954	36.127	7.892	7.892	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.990	0.990	36.942	6.741	6.741	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.023	0.006	37.252	0.060	0.060	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.058	-0.010	34.654	-0.152	-0.152	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.004	-0.017	37.187	0.014	0.014	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.003	0.014	35.707	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.855	0.932	33.920	7.856	7.856	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.086	0.052	27.847	0.037	0.037	0.000	0.000	0.000	0.000
103	A	104	TRP	0	0.056	0.029	24.552	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.006	0.015	27.747	0.338	0.338	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.952	0.964	27.934	9.800	9.800	0.000	0.000	0.000	0.000
106	A	107	SER	0	0.037	0.028	26.113	0.009	0.009	0.000	0.000	0.000	0.000
107	A	108	TYR	0	-0.024	-0.017	19.413	0.319	0.319	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.049	0.040	15.428	0.260	0.260	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.001	-0.017	14.967	-0.243	-0.243	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.012	0.022	13.188	0.210	0.210	0.000	0.000	0.000	0.000
111	A	112	THR	0	0.043	0.023	9.954	-0.321	-0.321	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.009	0.003	5.985	2.050	2.050	0.000	0.000	0.000	0.000
116	A	117	SER	0	0.003	-0.002	6.707	1.873	1.873	0.000	0.000	0.000	0.000
117	A	118	SER	0	0.078	0.021	8.478	0.720	0.720	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.811	-0.885	8.918	-28.001	-28.001	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.092	-0.051	5.211	-3.426	-3.426	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.004	-0.010	7.963	1.249	1.249	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.913	0.961	10.922	21.873	21.873	0.000	0.000	0.000	0.000
122	A	123	LYS	1	1.026	1.027	6.980	36.106	36.106	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.067	-0.023	10.485	0.693	0.693	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.008	-0.017	12.356	1.249	1.249	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.955	-0.982	15.419	-17.804	-17.804	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.842	-0.915	11.947	-25.896	-25.896	0.000	0.000	0.000	0.000
127	A	128	GLN	0	-0.061	-0.035	15.450	-0.228	-0.228	0.000	0.000	0.000	0.000
128	A	129	TRP	0	-0.055	-0.026	17.972	0.841	0.841	0.000	0.000	0.000	0.000
129	A	130	ALA	-1	-0.947	-0.944	20.736	-13.235	-13.235	0.000	0.000	0.000	0.000

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