FMO DATABASE

FMODB ID: N697Q

Calculation Name: 7MQW-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7MQW

Chain ID: A

ChEMBL ID:

UniProt ID:

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	137
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1220213.954083
FMO2-HF: Nuclear repulsion	1166859.305439
FMO2-HF: Total energy	-53354.648644
FMO2-MP2: Total energy	-53509.771436

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:3:MET)

Summations of interaction energy for fragment #1(A:3: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.
-59.718	-54.713	3.787	-2.136	-6.658	-0.015

Interaction energy analysis for fragmet #1(A:3:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.919

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	5	MET	0	0.109	0.051	3.842	-2.888	-1.241	-0.013	-0.653	-0.981	0.001
5	A	7	THR	0	-0.058	-0.029	2.891	-0.202	0.896	1.103	-0.514	-1.687	-0.002
6	A	8	VAL	0	0.006	-0.004	2.300	-0.534	0.592	1.357	-0.556	-1.928	-0.008
7	A	9	PHE	0	0.030	0.019	4.161	3.717	3.839	0.000	-0.031	-0.092	0.000
9	A	11	LYS	1	0.863	0.916	2.616	35.063	35.738	0.593	-0.194	-1.074	-0.002
15	A	17	LEU	0	-0.059	-0.038	2.623	-3.527	-3.190	0.747	-0.188	-0.896	-0.004
4	A	6	ALA	0	0.082	0.045	6.223	1.507	1.507	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.006	-0.016	7.519	3.047	3.047	0.000	0.000	0.000	0.000
10	A	12	ILE	0	0.001	0.015	6.329	1.950	1.950	0.000	0.000	0.000	0.000
11	A	13	ILE	0	-0.013	0.000	8.845	1.765	1.765	0.000	0.000	0.000	0.000
12	A	14	ASN	0	-0.005	-0.008	9.186	2.018	2.018	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.907	0.958	10.448	17.235	17.235	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.877	-0.919	6.455	-25.758	-25.758	0.000	0.000	0.000	0.000
16	A	18	PRO	0	-0.013	-0.013	6.927	1.517	1.517	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.064	0.045	9.602	-1.447	-1.447	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.810	0.887	11.618	19.394	19.394	0.000	0.000	0.000	0.000
19	A	21	PHE	0	0.008	-0.005	12.843	0.326	0.326	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.046	-0.029	16.892	0.542	0.542	0.000	0.000	0.000	0.000
21	A	23	TYR	0	-0.022	-0.037	20.040	0.626	0.626	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.978	-0.982	20.188	-13.132	-13.132	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.726	-0.816	21.976	-10.423	-10.423	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.884	-0.926	22.960	-11.012	-11.012	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.891	-0.944	23.455	-11.384	-11.384	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.070	-0.042	20.968	-0.624	-0.624	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.025	-0.010	15.859	0.070	0.070	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.033	0.010	17.860	-0.166	-0.166	0.000	0.000	0.000	0.000
29	A	31	PHE	0	-0.012	-0.008	11.213	0.235	0.235	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.006	0.013	15.115	-0.100	-0.100	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.027	-0.001	12.473	-2.022	-2.022	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.013	-0.018	6.561	0.496	0.496	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.910	-0.958	9.947	-28.171	-28.171	0.000	0.000	0.000	0.000
34	A	36	PRO	0	-0.058	-0.027	12.681	0.741	0.741	0.000	0.000	0.000	0.000
35	A	37	MET	0	-0.002	0.001	16.379	0.309	0.309	0.000	0.000	0.000	0.000
36	A	38	THR	0	-0.025	-0.021	19.464	0.422	0.422	0.000	0.000	0.000	0.000
37	A	39	GLN	0	-0.036	-0.030	20.279	-0.257	-0.257	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.056	0.010	20.468	0.589	0.589	0.000	0.000	0.000	0.000
39	A	41	HIS	0	-0.054	-0.023	16.915	0.461	0.461	0.000	0.000	0.000	0.000
40	A	42	THR	0	0.001	-0.012	17.502	-0.892	-0.892	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.060	-0.019	12.729	0.030	0.030	0.000	0.000	0.000	0.000
42	A	44	VAL	0	0.023	0.005	16.922	0.026	0.026	0.000	0.000	0.000	0.000
43	A	45	VAL	0	-0.026	-0.018	14.852	-0.338	-0.338	0.000	0.000	0.000	0.000
44	A	46	PRO	0	0.035	0.031	18.152	0.358	0.358	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.823	0.876	17.752	12.543	12.543	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.003	0.011	17.610	-0.467	-0.467	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.929	-0.976	15.972	-18.687	-18.687	0.000	0.000	0.000	0.000
48	A	50	LEU	0	0.016	-0.001	18.274	0.982	0.982	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.846	-0.921	17.995	-17.688	-17.688	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.077	-0.034	20.133	0.670	0.670	0.000	0.000	0.000	0.000
51	A	53	TRP	0	0.039	0.001	22.613	0.663	0.663	0.000	0.000	0.000	0.000
52	A	54	GLN	0	-0.060	-0.032	24.313	0.101	0.101	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.874	-0.924	26.376	-10.930	-10.930	0.000	0.000	0.000	0.000
54	A	56	ILE	0	-0.078	-0.024	22.653	0.016	0.016	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.881	-0.948	27.201	-9.340	-9.340	0.000	0.000	0.000	0.000
56	A	58	PRO	0	0.023	0.006	29.654	-0.161	-0.161	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.004	0.004	31.402	-0.057	-0.057	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.015	0.012	25.550	-0.072	-0.072	0.000	0.000	0.000	0.000
59	A	61	PHE	0	0.030	0.004	25.001	-0.307	-0.307	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.007	-0.002	27.556	-0.155	-0.155	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.888	0.930	27.203	10.252	10.252	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.033	0.006	22.512	-0.176	-0.176	0.000	0.000	0.000	0.000
63	A	65	MET	0	-0.049	-0.007	24.668	-0.228	-0.228	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.884	-0.927	27.567	-9.447	-9.447	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.015	0.008	23.794	0.065	0.065	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.035	-0.038	24.181	-0.364	-0.364	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.037	-0.014	25.556	0.105	0.105	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.044	0.001	27.517	0.184	0.184	0.000	0.000	0.000	0.000
69	A	71	ILE	0	0.045	0.006	22.089	0.019	0.019	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.026	0.008	25.445	-0.075	-0.075	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.937	0.963	27.473	9.170	9.170	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.027	0.017	26.132	0.170	0.170	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.015	-0.019	23.243	0.060	0.060	0.000	0.000	0.000	0.000
74	A	76	CYS	0	-0.044	-0.015	26.387	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.864	0.939	29.958	9.143	9.143	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.024	0.000	26.356	0.142	0.142	0.000	0.000	0.000	0.000
77	A	79	PHE	0	-0.083	-0.042	23.025	-0.213	-0.213	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.915	-0.935	28.666	-8.956	-8.956	0.000	0.000	0.000	0.000
79	A	81	THR	0	-0.029	-0.019	29.137	-0.167	-0.167	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.893	-0.952	32.031	-8.388	-8.388	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.883	0.936	31.529	8.933	8.933	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.018	0.004	25.873	-0.242	-0.242	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.027	-0.016	25.557	0.333	0.333	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.006	-0.001	24.021	-0.343	-0.343	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.021	-0.018	20.944	0.220	0.220	0.000	0.000	0.000	0.000
86	A	88	ILE	0	0.024	0.013	20.536	-0.621	-0.621	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.002	-0.004	17.899	0.292	0.292	0.000	0.000	0.000	0.000
88	A	90	GLY	0	0.031	0.019	16.774	0.319	0.319	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.004	-0.013	15.679	-1.000	-1.000	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.915	-0.956	11.443	-23.771	-23.771	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.088	-0.061	9.687	-3.362	-3.362	0.000	0.000	0.000	0.000
92	A	94	PRO	0	0.012	0.031	11.600	1.056	1.056	0.000	0.000	0.000	0.000
93	A	95	HIS	1	0.929	0.971	14.056	18.213	18.213	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.003	0.001	15.856	-0.515	-0.515	0.000	0.000	0.000	0.000
95	A	97	HIS	1	0.825	0.894	14.386	19.563	19.563	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.000	0.014	17.572	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	99	HIS	0	0.038	0.022	14.850	-0.363	-0.363	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.021	0.006	19.414	0.727	0.727	0.000	0.000	0.000	0.000
99	A	101	PHE	0	0.043	0.024	21.066	-0.418	-0.418	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.000	0.033	22.992	0.489	0.489	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.023	0.003	25.521	-0.381	-0.381	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.883	0.934	26.254	11.403	11.403	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.062	-0.045	27.755	0.746	0.746	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.027	-0.001	28.373	-0.294	-0.294	0.000	0.000	0.000	0.000
105	A	107	SER	0	0.007	0.000	26.470	-0.110	-0.110	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.745	-0.849	24.097	-12.219	-12.219	0.000	0.000	0.000	0.000
107	A	109	PHE	0	-0.025	-0.012	22.778	-0.637	-0.637	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.027	0.001	21.911	0.316	0.316	0.000	0.000	0.000	0.000
109	A	111	PHE	0	0.019	0.010	15.669	0.177	0.177	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.016	-0.003	16.801	-1.047	-1.047	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.048	-0.036	18.124	-0.740	-0.740	0.000	0.000	0.000	0.000
112	A	114	VAL	0	-0.023	0.012	14.331	0.510	0.510	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.817	-0.917	15.995	-18.646	-18.646	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.840	0.906	11.229	21.231	21.231	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.101	-0.048	11.101	-2.870	-2.870	0.000	0.000	0.000	0.000
116	A	118	PRO	0	0.045	0.058	12.703	1.335	1.335	0.000	0.000	0.000	0.000
117	A	119	SER	0	0.014	0.000	15.057	-0.602	-0.602	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.018	-0.001	14.849	0.278	0.278	0.000	0.000	0.000	0.000
119	A	121	GLU	0	0.012	-0.018	16.785	0.021	0.021	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.019	-0.008	18.636	0.335	0.335	0.000	0.000	0.000	0.000
121	A	123	LEU	0	0.053	0.018	13.840	0.261	0.261	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.817	-0.895	17.789	-15.481	-15.481	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.839	-0.882	19.633	-11.162	-11.162	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.005	0.000	19.891	0.451	0.451	0.000	0.000	0.000	0.000
125	A	127	GLN	0	-0.030	-0.029	17.582	0.125	0.125	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.023	-0.015	20.621	0.398	0.398	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.880	0.932	24.000	11.376	11.376	0.000	0.000	0.000	0.000
128	A	130	ILE	0	0.022	0.013	21.184	0.356	0.356	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.895	0.954	20.515	13.225	13.225	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.007	0.005	25.296	0.307	0.307	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.008	-0.002	27.868	0.307	0.307	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.012	-0.017	24.042	0.184	0.184	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.020	-0.011	28.463	0.237	0.237	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.848	-0.923	30.695	-8.649	-8.649	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.102	-0.053	30.064	0.229	0.229	0.000	0.000	0.000	0.000
136	A	138	GLN	0	-0.078	-0.042	28.343	-0.218	-0.218	0.000	0.000	0.000	0.000
137	A	139	SER	-1	-0.949	-0.946	33.049	-7.925	-7.925	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:3:MET)