FMO DATABASE

FMODB ID: X6GQZ

Calculation Name: 4WSF-A-Xray40

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 4WSF

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VFS5

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	189
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1114882.337417
FMO2-HF: Nuclear repulsion	1064114.42875
FMO2-HF: Total energy	-50767.908667
FMO2-MP2: Total energy	-50913.865429

3D Structure

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:ACE)

Summations of interaction energy for fragment #1(A:3:ACE)

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.
2.057	2.865	-0.013	-0.343	-0.453	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.020

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].
3	A	5	THR	0	-0.053	-0.036	3.811	1.095	1.903	-0.013	-0.343	-0.453
4	A	6	ARG	1	0.948	0.998	6.949	0.947	0.947	0.000	0.000	0.000
5	A	7	ARG	1	0.762	0.845	8.740	0.737	0.737	0.000	0.000	0.000
6	A	8	ARG	1	0.735	0.851	7.242	0.150	0.150	0.000	0.000	0.000
7	A	9	VAL	0	0.029	0.007	9.820	0.026	0.026	0.000	0.000	0.000
8	A	10	LYS	1	0.858	0.943	13.050	0.046	0.046	0.000	0.000	0.000
9	A	11	LEU	0	0.000	0.012	15.821	-0.018	-0.018	0.000	0.000	0.000
10	A	12	TYR	0	-0.006	-0.010	18.479	0.016	0.016	0.000	0.000	0.000
11	A	13	ALA	0	0.004	-0.007	22.006	-0.007	-0.007	0.000	0.000	0.000
12	A	14	LEU	0	-0.040	0.011	25.152	0.006	0.006	0.000	0.000	0.000
13	A	15	ASN	0	0.036	0.028	28.707	0.000	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.027	-0.004	30.797	-0.002	-0.002	0.000	0.000	0.000
15	A	17	GLU	-1	-0.943	-0.963	33.637	-0.002	-0.002	0.000	0.000	0.000
16	A	18	ARG	1	0.885	0.946	32.738	0.027	0.027	0.000	0.000	0.000
17	A	19	GLN	0	-0.030	-0.027	29.804	0.000	0.000	0.000	0.000	0.000
18	A	20	TRP	0	0.006	-0.004	25.222	0.000	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.928	-0.970	24.843	0.012	0.012	0.000	0.000	0.000
20	A	22	ASP	-1	-0.864	-0.941	18.852	0.000	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.925	0.956	20.114	0.005	0.005	0.000	0.000	0.000
22	A	24	GLY	0	0.018	0.016	16.524	0.014	0.014	0.000	0.000	0.000
23	A	25	THR	0	-0.016	-0.014	10.655	-0.038	-0.038	0.000	0.000	0.000
24	A	26	GLY	0	0.038	0.011	10.390	0.076	0.076	0.000	0.000	0.000
25	A	27	HIS	1	0.795	0.905	5.467	0.477	0.477	0.000	0.000	0.000
26	A	28	VAL	0	-0.004	0.012	9.779	0.077	0.077	0.000	0.000	0.000
27	A	29	SER	0	0.003	-0.002	12.132	-0.077	-0.077	0.000	0.000	0.000
28	A	30	SER	0	-0.007	-0.010	14.127	0.055	0.055	0.000	0.000	0.000
29	A	31	THR	0	0.040	0.022	17.477	-0.006	-0.006	0.000	0.000	0.000
30	A	32	TYR	0	-0.032	0.006	19.630	0.010	0.010	0.000	0.000	0.000
31	A	33	VAL	0	0.031	0.027	21.365	0.005	0.005	0.000	0.000	0.000
32	A	34	GLU	-1	-0.794	-0.921	23.866	-0.040	-0.040	0.000	0.000	0.000
33	A	35	ARG	1	0.803	0.869	23.389	0.033	0.033	0.000	0.000	0.000
34	A	36	LEU	0	-0.003	-0.005	24.085	0.005	0.005	0.000	0.000	0.000
35	A	37	LYS	1	0.827	0.932	27.948	0.036	0.036	0.000	0.000	0.000
36	A	38	GLY	0	0.051	0.014	26.991	0.001	0.001	0.000	0.000	0.000
37	A	39	ILE	0	-0.029	-0.008	21.904	-0.001	-0.001	0.000	0.000	0.000
38	A	40	SER	0	-0.014	0.000	21.589	0.011	0.011	0.000	0.000	0.000
39	A	41	LEU	0	0.026	0.013	18.619	-0.020	-0.020	0.000	0.000	0.000
40	A	42	LEU	0	-0.019	-0.009	15.662	0.028	0.028	0.000	0.000	0.000
41	A	43	VAL	0	0.030	0.015	13.239	-0.043	-0.043	0.000	0.000	0.000
42	A	44	ARG	1	0.848	0.912	10.451	0.055	0.055	0.000	0.000	0.000
43	A	45	ALA	0	-0.013	-0.001	10.852	-0.023	-0.023	0.000	0.000	0.000
44	A	46	GLU	-1	-0.830	-0.916	7.576	0.228	0.228	0.000	0.000	0.000
45	A	47	SER	0	-0.056	-0.015	9.889	0.088	0.088	0.000	0.000	0.000
46	A	48	ASP	-1	-0.836	-0.914	12.970	0.177	0.177	0.000	0.000	0.000
47	A	49	GLY	0	0.004	0.022	11.389	-0.002	-0.002	0.000	0.000	0.000
48	A	50	SER	0	-0.068	-0.040	12.258	-0.054	-0.054	0.000	0.000	0.000
49	A	51	LEU	0	-0.022	-0.021	14.655	-0.009	-0.009	0.000	0.000	0.000
50	A	52	LEU	0	0.001	0.021	15.404	0.006	0.006	0.000	0.000	0.000
51	A	53	LEU	0	-0.022	-0.017	17.323	0.000	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.839	-0.915	18.169	-0.053	-0.053	0.000	0.000	0.000
53	A	55	SER	0	-0.039	-0.003	20.740	0.006	0.006	0.000	0.000	0.000
54	A	56	LYS	1	0.931	0.966	22.903	0.046	0.046	0.000	0.000	0.000
55	A	57	ILE	0	0.006	0.015	21.941	0.001	0.001	0.000	0.000	0.000
56	A	58	GLN	0	0.050	0.041	25.997	0.001	0.001	0.000	0.000	0.000
57	A	59	PRO	0	-0.013	-0.002	29.769	-0.005	-0.005	0.000	0.000	0.000
58	A	60	ASP	-1	-0.825	-0.919	31.929	-0.056	-0.056	0.000	0.000	0.000
59	A	61	THR	0	-0.040	0.008	28.520	0.002	0.002	0.000	0.000	0.000
60	A	62	ALA	0	0.035	0.013	30.620	-0.006	-0.006	0.000	0.000	0.000
61	A	63	TYR	0	0.013	0.004	24.311	0.003	0.003	0.000	0.000	0.000
62	A	64	GLN	0	0.058	0.028	27.336	0.003	0.003	0.000	0.000	0.000
63	A	65	LYS	1	0.839	0.941	22.624	0.148	0.148	0.000	0.000	0.000
64	A	66	GLN	0	0.013	0.037	24.833	0.009	0.009	0.000	0.000	0.000
65	A	67	GLN	0	0.018	-0.022	24.115	-0.004	-0.004	0.000	0.000	0.000
66	A	68	ASP	-1	-0.751	-0.844	22.013	-0.148	-0.148	0.000	0.000	0.000
67	A	69	THR	0	-0.038	-0.013	18.371	-0.017	-0.017	0.000	0.000	0.000
68	A	70	LEU	0	0.007	0.019	19.254	-0.009	-0.009	0.000	0.000	0.000
69	A	71	ILE	0	0.004	0.009	19.711	0.002	0.002	0.000	0.000	0.000
70	A	72	VAL	0	-0.026	-0.016	22.631	0.003	0.003	0.000	0.000	0.000
71	A	73	TRP	0	-0.025	-0.029	21.121	-0.007	-0.007	0.000	0.000	0.000
72	A	74	SER	0	0.035	0.011	27.615	0.004	0.004	0.000	0.000	0.000
73	A	75	GLU	-1	-0.805	-0.880	26.232	-0.065	-0.065	0.000	0.000	0.000
74	A	76	GLY	0	-0.001	-0.013	28.779	0.002	0.002	0.000	0.000	0.000
75	A	77	ASP	-1	-0.862	-0.933	32.267	-0.027	-0.027	0.000	0.000	0.000
76	A	78	ASN	0	-0.096	-0.051	34.305	0.001	0.001	0.000	0.000	0.000
77	A	79	PHE	0	-0.051	-0.010	25.769	0.002	0.002	0.000	0.000	0.000
78	A	80	ASP	-1	-0.822	-0.897	28.784	-0.046	-0.046	0.000	0.000	0.000
79	A	81	LEU	0	-0.020	-0.015	23.124	0.005	0.005	0.000	0.000	0.000
80	A	82	ALA	0	0.038	0.012	22.775	-0.005	-0.005	0.000	0.000	0.000
81	A	83	LEU	0	-0.031	-0.003	16.547	0.006	0.006	0.000	0.000	0.000
82	A	84	SER	0	0.018	0.010	17.988	-0.011	-0.011	0.000	0.000	0.000
83	A	85	PHE	0	0.009	-0.002	14.427	-0.005	-0.005	0.000	0.000	0.000
84	A	86	GLN	0	0.028	0.021	8.973	0.073	0.073	0.000	0.000	0.000
85	A	87	GLU	-1	-0.832	-0.922	10.339	-0.714	-0.714	0.000	0.000	0.000
86	A	88	LYS	1	0.853	0.916	14.408	0.187	0.187	0.000	0.000	0.000
87	A	89	ALA	0	0.005	0.002	14.582	0.004	0.004	0.000	0.000	0.000
88	A	90	GLY	0	0.049	0.019	13.774	-0.016	-0.016	0.000	0.000	0.000
89	A	91	CYS	0	-0.080	-0.015	14.498	0.038	0.038	0.000	0.000	0.000
90	A	92	ASP	-1	-0.729	-0.839	17.741	-0.200	-0.200	0.000	0.000	0.000
91	A	93	GLU	-1	-0.751	-0.834	13.918	-0.542	-0.542	0.000	0.000	0.000
92	A	94	ILE	0	0.008	0.009	15.077	0.029	0.029	0.000	0.000	0.000
93	A	95	TRP	0	-0.020	-0.011	18.457	0.027	0.027	0.000	0.000	0.000
94	A	96	GLU	-1	-0.864	-0.908	21.221	-0.216	-0.216	0.000	0.000	0.000
95	A	97	LYS	1	0.856	0.960	20.191	0.198	0.198	0.000	0.000	0.000
96	A	98	ILE	0	0.014	0.000	21.810	0.018	0.018	0.000	0.000	0.000
97	A	99	CYS	0	-0.022	0.010	24.207	0.017	0.017	0.000	0.000	0.000
98	A	100	GLN	0	0.016	0.020	24.157	0.000	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.071	-0.028	24.713	0.011	0.011	0.000	0.000	0.000
100	A	102	GLN	0	-0.038	-0.032	27.490	0.007	0.007	0.000	0.000	0.000
101	A	103	GLY	0	-0.049	0.002	29.847	0.007	0.007	0.000	0.000	0.000
102	A	104	LYS	1	0.816	0.911	29.630	0.084	0.084	0.000	0.000	0.000
103	A	105	ASP	-1	-0.817	-0.897	29.851	-0.112	-0.112	0.000	0.000	0.000
104	A	106	PRO	0	0.038	0.004	25.847	0.002	0.002	0.000	0.000	0.000
105	A	107	SER	0	-0.046	-0.031	27.009	-0.005	-0.005	0.000	0.000	0.000
106	A	108	VAL	0	-0.063	-0.019	29.359	0.006	0.006	0.000	0.000	0.000
107	A	109	GLU	-1	-0.767	-0.862	28.047	-0.122	-0.122	0.000	0.000	0.000
108	A	110	ILE	0	-0.009	-0.008	29.136	-0.001	-0.001	0.000	0.000	0.000
109	A	111	THR	0	-0.017	-0.008	27.859	0.003	0.003	0.000	0.000	0.000
110	A	112	GLN	0	-0.044	-0.023	31.039	0.006	0.006	0.000	0.000	0.000
111	A	113	ASP	-1	-0.942	-0.962	34.450	-0.054	-0.054	0.000	0.000	0.000
112	A	114	ILE	0	-0.029	0.000	37.707	0.003	0.003	0.000	0.000	0.000
113	A	115	NME	0	-0.008	-0.009	35.801	-0.003	-0.003	0.000	0.000	0.000
114	A	201	SO4	-2	-1.717	-1.815	13.648	-0.744	-0.744	0.000	0.000	0.000
115	A	301	HOH	0	-0.005	0.011	10.011	0.043	0.043	0.000	0.000	0.000
116	A	302	HOH	0	-0.044	-0.050	27.046	0.002	0.002	0.000	0.000	0.000
117	A	303	HOH	0	-0.038	-0.036	19.519	-0.011	-0.011	0.000	0.000	0.000
118	A	304	HOH	0	-0.048	-0.038	32.706	0.000	0.000	0.000	0.000	0.000
119	A	305	HOH	0	-0.029	-0.029	26.420	-0.002	-0.002	0.000	0.000	0.000
120	A	306	HOH	0	-0.054	-0.043	25.565	0.001	0.001	0.000	0.000	0.000
121	A	307	HOH	0	-0.043	-0.035	29.767	-0.001	-0.001	0.000	0.000	0.000
122	A	308	HOH	0	-0.029	-0.027	29.106	0.003	0.003	0.000	0.000	0.000
123	A	309	HOH	0	-0.002	-0.002	22.699	-0.007	-0.007	0.000	0.000	0.000
124	A	310	HOH	0	-0.007	-0.007	19.503	-0.013	-0.013	0.000	0.000	0.000
125	A	311	HOH	0	-0.052	-0.035	14.841	0.010	0.010	0.000	0.000	0.000
126	A	312	HOH	0	-0.002	0.026	20.182	0.000	0.000	0.000	0.000	0.000
127	A	313	HOH	0	0.006	0.013	17.642	0.000	0.000	0.000	0.000	0.000
128	A	314	HOH	0	-0.009	-0.014	17.181	-0.008	-0.008	0.000	0.000	0.000
129	A	315	HOH	0	-0.020	-0.018	26.185	0.002	0.002	0.000	0.000	0.000
130	A	316	HOH	0	0.019	0.020	26.150	-0.004	-0.004	0.000	0.000	0.000
131	A	317	HOH	0	0.025	0.019	24.015	-0.004	-0.004	0.000	0.000	0.000
132	A	318	HOH	0	-0.018	-0.017	29.256	0.003	0.003	0.000	0.000	0.000
133	A	319	HOH	0	0.026	0.027	33.460	0.000	0.000	0.000	0.000	0.000
134	A	320	HOH	0	0.014	0.015	7.470	-0.063	-0.063	0.000	0.000	0.000
135	A	321	HOH	0	0.062	0.036	18.445	0.002	0.002	0.000	0.000	0.000
136	A	322	HOH	0	-0.064	-0.050	17.679	-0.019	-0.019	0.000	0.000	0.000
137	A	323	HOH	0	-0.004	0.000	16.489	0.002	0.002	0.000	0.000	0.000
138	A	324	HOH	0	0.027	0.018	15.309	0.004	0.004	0.000	0.000	0.000
139	A	325	HOH	0	0.037	0.022	34.133	-0.002	-0.002	0.000	0.000	0.000
140	A	326	HOH	0	-0.015	-0.013	21.286	-0.001	-0.001	0.000	0.000	0.000
141	A	327	HOH	0	-0.018	-0.016	27.691	-0.002	-0.002	0.000	0.000	0.000
142	A	328	HOH	0	0.063	0.032	19.735	0.012	0.012	0.000	0.000	0.000
143	A	329	HOH	0	-0.017	-0.021	17.667	-0.013	-0.013	0.000	0.000	0.000
144	A	330	HOH	0	-0.074	-0.068	21.348	0.003	0.003	0.000	0.000	0.000
145	A	331	HOH	0	-0.027	-0.035	35.043	0.000	0.000	0.000	0.000	0.000
146	A	332	HOH	0	0.030	0.012	33.521	-0.002	-0.002	0.000	0.000	0.000
147	A	334	HOH	0	0.013	0.006	36.973	-0.001	-0.001	0.000	0.000	0.000
148	A	335	HOH	0	-0.019	-0.014	22.069	0.005	0.005	0.000	0.000	0.000
149	A	340	HOH	0	-0.029	-0.024	20.135	-0.002	-0.002	0.000	0.000	0.000
150	A	343	HOH	0	-0.009	-0.020	21.721	0.010	0.010	0.000	0.000	0.000
151	A	344	HOH	0	-0.024	-0.023	12.212	0.036	0.036	0.000	0.000	0.000
152	A	345	HOH	0	0.016	-0.006	27.237	0.001	0.001	0.000	0.000	0.000
153	A	346	HOH	0	0.023	0.026	11.491	0.024	0.024	0.000	0.000	0.000
154	A	347	HOH	0	-0.003	-0.016	13.132	0.019	0.019	0.000	0.000	0.000
155	A	348	HOH	0	-0.032	-0.038	17.657	0.009	0.009	0.000	0.000	0.000
156	A	349	HOH	0	0.020	0.016	23.430	-0.003	-0.003	0.000	0.000	0.000
157	A	350	HOH	0	-0.025	-0.034	30.693	0.001	0.001	0.000	0.000	0.000
158	A	351	HOH	0	-0.045	-0.032	11.879	-0.066	-0.066	0.000	0.000	0.000
159	A	352	HOH	0	-0.013	-0.019	28.701	-0.004	-0.004	0.000	0.000	0.000
160	A	353	HOH	0	-0.054	-0.042	27.000	0.002	0.002	0.000	0.000	0.000
161	A	354	HOH	0	0.044	0.038	32.555	-0.002	-0.002	0.000	0.000	0.000
162	A	355	HOH	0	-0.062	-0.088	22.621	0.007	0.007	0.000	0.000	0.000
163	A	356	HOH	0	-0.040	-0.033	19.337	-0.011	-0.011	0.000	0.000	0.000
164	A	357	HOH	0	-0.043	-0.027	25.367	-0.002	-0.002	0.000	0.000	0.000
165	A	358	HOH	0	-0.006	-0.012	16.343	0.016	0.016	0.000	0.000	0.000
166	A	359	HOH	0	0.037	0.023	26.270	-0.001	-0.001	0.000	0.000	0.000
167	A	360	HOH	0	0.012	0.005	16.444	-0.017	-0.017	0.000	0.000	0.000
168	A	361	HOH	0	-0.025	-0.014	25.168	0.001	0.001	0.000	0.000	0.000
169	A	362	HOH	0	0.015	0.012	22.648	-0.003	-0.003	0.000	0.000	0.000
170	A	363	HOH	0	-0.021	-0.019	25.412	0.003	0.003	0.000	0.000	0.000
171	A	365	HOH	0	-0.064	-0.073	8.568	0.035	0.035	0.000	0.000	0.000
172	A	366	HOH	0	-0.024	-0.013	25.371	-0.006	-0.006	0.000	0.000	0.000
173	A	367	HOH	0	-0.043	-0.039	28.485	-0.001	-0.001	0.000	0.000	0.000
174	A	368	HOH	0	0.039	0.058	22.378	0.006	0.006	0.000	0.000	0.000
175	A	369	HOH	0	0.037	0.066	6.767	0.203	0.203	0.000	0.000	0.000
176	A	370	HOH	0	-0.044	-0.032	14.717	0.017	0.017	0.000	0.000	0.000
177	A	371	HOH	0	0.003	-0.001	22.140	-0.008	-0.008	0.000	0.000	0.000
178	A	372	HOH	0	-0.006	-0.002	25.046	-0.006	-0.006	0.000	0.000	0.000
179	A	373	HOH	0	0.003	-0.001	31.337	0.001	0.001	0.000	0.000	0.000
180	A	374	HOH	0	-0.051	-0.033	33.246	0.001	0.001	0.000	0.000	0.000
181	A	375	HOH	0	0.026	0.013	14.766	-0.010	-0.010	0.000	0.000	0.000
182	A	376	HOH	0	0.021	0.009	14.963	-0.013	-0.013	0.000	0.000	0.000
183	A	377	HOH	0	-0.015	-0.012	32.930	-0.001	-0.001	0.000	0.000	0.000
184	A	378	HOH	0	0.001	0.025	32.646	0.000	0.000	0.000	0.000	0.000
185	A	379	HOH	0	-0.006	-0.012	15.250	0.014	0.014	0.000	0.000	0.000
186	A	381	HOH	0	-0.037	-0.026	31.724	0.001	0.001	0.000	0.000	0.000
187	A	382	HOH	0	-0.068	-0.059	28.276	-0.002	-0.002	0.000	0.000	0.000
188	A	384	HOH	0	-0.026	-0.014	34.044	0.000	0.000	0.000	0.000	0.000
189	B	1101	HOH	0	0.012	0.008	20.515	-0.009	-0.009	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE)