FMO DATABASE

FMODB ID: 7J18K

Calculation Name: 6WC1-B-Xray89

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 6WC1

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-03-24

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	114
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-834117.51304
FMO2-HF: Nuclear repulsion	790906.349513
FMO2-HF: Total energy	-43211.163527
FMO2-MP2: Total energy	-43335.597587

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(B:3:GLU )

Summations of interaction energy for fragment #1(B:3:GLU )

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.
8.179	11.267	0.015	-1.298	-1.807	-0.003

Interaction energy analysis for fragmet #1(B:3:GLU )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / q_NPA : -0.050

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	B	5	SER	0	0.014	0.012	3.497	1.484	4.456	0.016	-1.283	-1.706	-0.003
4	B	6	PRO	0	0.011	0.016	4.608	-1.187	-1.071	-0.001	-0.015	-0.101	0.000
5	B	7	VAL	0	-0.009	-0.008	8.231	0.671	0.671	0.000	0.000	0.000	0.000
6	B	8	ALA	0	-0.016	-0.007	11.091	0.052	0.052	0.000	0.000	0.000	0.000
7	B	9	LEU	0	-0.006	0.004	14.591	-0.184	-0.184	0.000	0.000	0.000	0.000
8	B	10	ARG	1	0.923	0.963	16.950	0.796	0.796	0.000	0.000	0.000	0.000
9	B	11	GLN	0	0.063	0.019	20.453	-0.153	-0.153	0.000	0.000	0.000	0.000
10	B	12	MET	0	-0.069	-0.016	23.429	0.045	0.045	0.000	0.000	0.000	0.000
11	B	13	SER	0	-0.016	-0.002	26.551	-0.035	-0.035	0.000	0.000	0.000	0.000
12	B	14	CYS	0	-0.030	-0.005	28.147	-0.039	-0.039	0.000	0.000	0.000	0.000
13	B	15	ALA	0	0.041	0.035	30.292	0.022	0.022	0.000	0.000	0.000	0.000
14	B	16	ALA	0	0.024	0.002	31.329	-0.056	-0.056	0.000	0.000	0.000	0.000
15	B	17	GLY	0	0.053	0.028	33.139	0.043	0.043	0.000	0.000	0.000	0.000
16	B	18	THR	0	0.051	0.026	34.952	-0.037	-0.037	0.000	0.000	0.000	0.000
17	B	19	THR	0	-0.008	-0.016	36.724	-0.020	-0.020	0.000	0.000	0.000	0.000
18	B	20	GLN	0	0.028	-0.007	32.168	0.021	0.021	0.000	0.000	0.000	0.000
19	B	21	THR	0	0.006	-0.004	35.589	0.000	0.000	0.000	0.000	0.000	0.000
20	B	22	ALA	0	-0.008	0.018	38.282	0.016	0.016	0.000	0.000	0.000	0.000
21	B	23	CYS	0	-0.101	-0.015	33.958	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	24	THR	0	-0.017	-0.022	36.186	0.008	0.008	0.000	0.000	0.000	0.000
23	B	25	ASP	-1	-0.848	-0.925	37.398	-0.299	-0.299	0.000	0.000	0.000	0.000
24	B	26	ASP	-1	-0.901	-0.955	32.666	-0.432	-0.432	0.000	0.000	0.000	0.000
25	B	27	ASN	0	0.001	-0.002	34.116	0.006	0.006	0.000	0.000	0.000	0.000
26	B	28	ALA	0	-0.021	-0.009	30.328	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	29	LEU	0	0.001	-0.004	26.819	0.017	0.017	0.000	0.000	0.000	0.000
28	B	30	ALA	0	0.037	-0.001	24.308	-0.040	-0.040	0.000	0.000	0.000	0.000
29	B	31	TYR	0	-0.006	-0.010	20.419	0.024	0.024	0.000	0.000	0.000	0.000
30	B	32	TYR	0	-0.040	-0.034	19.052	-0.126	-0.126	0.000	0.000	0.000	0.000
31	B	33	ASN	0	0.074	0.023	12.416	0.178	0.178	0.000	0.000	0.000	0.000
32	B	34	THR	0	-0.034	0.001	15.289	0.150	0.150	0.000	0.000	0.000	0.000
33	B	35	THR	0	0.021	0.013	11.003	-0.133	-0.133	0.000	0.000	0.000	0.000
34	B	36	LYS	1	0.966	0.972	11.076	3.541	3.541	0.000	0.000	0.000	0.000
35	B	37	GLY	0	0.068	0.046	15.024	0.196	0.196	0.000	0.000	0.000	0.000
36	B	38	GLY	0	-0.010	-0.010	18.758	0.013	0.013	0.000	0.000	0.000	0.000
37	B	39	ARG	1	0.887	0.935	17.936	0.588	0.588	0.000	0.000	0.000	0.000
38	B	40	PHE	0	0.003	-0.003	13.561	0.028	0.028	0.000	0.000	0.000	0.000
39	B	41	VAL	0	0.022	0.006	17.790	-0.026	-0.026	0.000	0.000	0.000	0.000
40	B	42	LEU	0	-0.034	-0.011	15.235	-0.100	-0.100	0.000	0.000	0.000	0.000
41	B	43	ALA	0	0.028	-0.001	19.539	0.008	0.008	0.000	0.000	0.000	0.000
42	B	44	LEU	0	-0.031	-0.011	22.922	0.029	0.029	0.000	0.000	0.000	0.000
43	B	45	LEU	0	-0.007	0.015	26.459	0.003	0.003	0.000	0.000	0.000	0.000
44	B	46	SER	0	0.002	-0.013	28.528	0.028	0.028	0.000	0.000	0.000	0.000
45	B	47	ASP	-1	-0.768	-0.872	32.317	-0.293	-0.293	0.000	0.000	0.000	0.000
46	B	48	LEU	0	0.007	0.018	35.518	0.015	0.015	0.000	0.000	0.000	0.000
47	B	49	GLN	0	0.006	0.021	34.794	-0.033	-0.033	0.000	0.000	0.000	0.000
48	B	50	ASP	-1	-0.908	-0.958	35.948	-0.400	-0.400	0.000	0.000	0.000	0.000
49	B	51	LEU	0	-0.032	-0.006	32.624	-0.007	-0.007	0.000	0.000	0.000	0.000
50	B	52	LYS	1	0.925	0.948	32.403	0.520	0.520	0.000	0.000	0.000	0.000
51	B	53	TRP	0	-0.009	0.002	29.647	-0.064	-0.064	0.000	0.000	0.000	0.000
52	B	54	ALA	0	0.032	0.017	27.508	0.036	0.036	0.000	0.000	0.000	0.000
53	B	55	ARG	1	0.901	0.963	29.055	0.409	0.409	0.000	0.000	0.000	0.000
54	B	56	PHE	0	0.010	-0.013	25.526	0.011	0.011	0.000	0.000	0.000	0.000
55	B	57	PRO	0	0.052	0.021	27.864	-0.035	-0.035	0.000	0.000	0.000	0.000
56	B	58	LYS	1	0.860	0.945	23.040	0.867	0.867	0.000	0.000	0.000	0.000
57	B	59	SER	0	-0.007	-0.022	25.312	0.027	0.027	0.000	0.000	0.000	0.000
58	B	60	ASP	-1	-0.823	-0.886	25.613	-0.678	-0.678	0.000	0.000	0.000	0.000
59	B	61	GLY	0	0.026	0.023	28.362	0.035	0.035	0.000	0.000	0.000	0.000
60	B	62	THR	0	-0.067	-0.048	28.355	0.020	0.020	0.000	0.000	0.000	0.000
61	B	63	GLY	0	0.020	0.005	29.852	0.014	0.014	0.000	0.000	0.000	0.000
62	B	64	THR	0	-0.061	-0.031	29.463	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	65	ILE	0	-0.037	-0.024	23.686	-0.016	-0.016	0.000	0.000	0.000	0.000
64	B	66	TYR	0	0.043	0.019	27.705	0.033	0.033	0.000	0.000	0.000	0.000
65	B	67	THR	0	-0.056	-0.029	23.607	-0.055	-0.055	0.000	0.000	0.000	0.000
66	B	68	GLU	-1	-0.791	-0.882	26.901	-0.742	-0.742	0.000	0.000	0.000	0.000
67	B	69	LEU	0	-0.042	-0.014	26.466	-0.083	-0.083	0.000	0.000	0.000	0.000
68	B	70	GLU	-1	-0.836	-0.887	24.329	-1.057	-1.057	0.000	0.000	0.000	0.000
69	B	71	PRO	0	-0.006	-0.021	28.100	0.038	0.038	0.000	0.000	0.000	0.000
70	B	72	PRO	0	-0.007	0.013	29.320	-0.036	-0.036	0.000	0.000	0.000	0.000
71	B	73	CYS	0	-0.046	-0.018	27.491	0.007	0.007	0.000	0.000	0.000	0.000
72	B	74	ARG	1	0.945	0.974	29.574	0.332	0.332	0.000	0.000	0.000	0.000
73	B	75	PHE	0	-0.018	-0.012	28.210	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	76	VAL	0	0.014	0.008	31.464	0.005	0.005	0.000	0.000	0.000	0.000
75	B	77	THR	0	-0.025	-0.006	30.190	-0.010	-0.010	0.000	0.000	0.000	0.000
76	B	78	ASP	-1	-0.740	-0.860	32.450	-0.060	-0.060	0.000	0.000	0.000	0.000
77	B	79	THR	0	-0.068	-0.038	33.888	-0.004	-0.004	0.000	0.000	0.000	0.000
78	B	80	PRO	0	0.054	0.017	36.243	0.005	0.005	0.000	0.000	0.000	0.000
79	B	81	LYS	1	0.865	0.929	39.323	0.069	0.069	0.000	0.000	0.000	0.000
80	B	82	GLY	0	0.048	0.040	40.256	-0.007	-0.007	0.000	0.000	0.000	0.000
81	B	83	PRO	0	0.039	-0.001	37.001	-0.009	-0.009	0.000	0.000	0.000	0.000
82	B	84	LYS	1	0.911	0.969	35.761	0.169	0.169	0.000	0.000	0.000	0.000
83	B	85	VAL	0	-0.003	0.003	35.020	-0.009	-0.009	0.000	0.000	0.000	0.000
84	B	86	LYS	1	0.805	0.896	31.318	0.290	0.290	0.000	0.000	0.000	0.000
85	B	87	TYR	0	0.023	-0.003	31.533	-0.006	-0.006	0.000	0.000	0.000	0.000
86	B	88	LEU	0	0.010	0.006	23.603	-0.010	-0.010	0.000	0.000	0.000	0.000
87	B	89	TYR	0	-0.016	-0.029	27.248	-0.015	-0.015	0.000	0.000	0.000	0.000
88	B	90	PHE	0	0.068	0.026	21.155	-0.059	-0.059	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.014	0.010	21.266	0.070	0.070	0.000	0.000	0.000	0.000
90	B	92	LYS	1	0.840	0.894	22.737	0.756	0.756	0.000	0.000	0.000	0.000
91	B	93	GLY	0	-0.008	0.002	22.193	-0.063	-0.063	0.000	0.000	0.000	0.000
92	B	94	LEU	0	-0.089	-0.017	17.414	-0.216	-0.216	0.000	0.000	0.000	0.000
93	B	95	ASN	0	0.036	0.009	12.979	0.242	0.242	0.000	0.000	0.000	0.000
94	B	96	ASN	0	0.102	0.015	16.562	0.053	0.053	0.000	0.000	0.000	0.000
95	B	97	LEU	0	-0.002	0.021	8.911	0.137	0.137	0.000	0.000	0.000	0.000
96	B	98	ASN	0	0.033	0.002	12.765	-0.204	-0.204	0.000	0.000	0.000	0.000
97	B	99	ARG	1	0.808	0.884	14.905	1.479	1.479	0.000	0.000	0.000	0.000
98	B	100	GLY	0	0.019	0.014	15.591	0.185	0.185	0.000	0.000	0.000	0.000
99	B	101	MET	0	-0.023	-0.011	9.633	0.254	0.254	0.000	0.000	0.000	0.000
100	B	102	VAL	0	0.002	0.010	15.051	0.222	0.222	0.000	0.000	0.000	0.000
101	B	103	LEU	0	0.014	0.009	18.644	0.154	0.154	0.000	0.000	0.000	0.000
102	B	104	GLY	0	0.003	0.005	16.881	0.129	0.129	0.000	0.000	0.000	0.000
103	B	105	SER	0	-0.005	-0.017	17.455	0.186	0.186	0.000	0.000	0.000	0.000
104	B	106	LEU	0	-0.029	-0.010	18.876	0.102	0.102	0.000	0.000	0.000	0.000
105	B	107	ALA	0	0.007	-0.012	21.140	0.067	0.067	0.000	0.000	0.000	0.000
106	B	108	ALA	0	-0.032	0.002	20.070	0.074	0.074	0.000	0.000	0.000	0.000
107	B	109	THR	0	-0.061	-0.039	21.708	0.037	0.037	0.000	0.000	0.000	0.000
108	B	110	VAL	0	-0.019	-0.006	24.245	0.002	0.002	0.000	0.000	0.000	0.000
109	B	111	ARG	1	0.829	0.913	26.754	0.068	0.068	0.000	0.000	0.000	0.000
110	B	112	LEU	0	-0.030	-0.006	24.551	-0.017	-0.017	0.000	0.000	0.000	0.000
111	B	113	GLN	-1	-0.876	-0.930	28.853	-0.095	-0.095	0.000	0.000	0.000	0.000
112	B	201	HOH	0	0.039	0.025	15.359	0.060	0.060	0.000	0.000	0.000	0.000
113	B	202	HOH	0	0.004	-0.003	10.646	0.189	0.189	0.000	0.000	0.000	0.000
114	B	203	HOH	0	0.032	0.020	35.741	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:GLU )