FMO DATABASE

FMODB ID: XYV82

Calculation Name: 3LWC-A-Xray22

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 3LWC

Chain ID: A

ChEMBL ID:

UniProt ID: Q1MK54

Base Structure: X-ray

Registration Date: 2018-06-07

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	159
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-902993.682068
FMO2-HF: Nuclear repulsion	855731.115477
FMO2-HF: Total energy	-47262.566591
FMO2-MP2: Total energy	-47394.592508

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:15:ACE)

Summations of interaction energy for fragment #1(A:15: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.
-2.503	0.229	4.398	-3.906	-3.224	-0.023

Interaction energy analysis for fragmet #1(A:15:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.006

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	17	LYS	1	0.833	0.897	3.840	1.306	2.263	-0.007	-0.469	-0.481	0.000
4	A	18	MET	0	0.040	0.015	5.073	0.606	0.696	-0.001	-0.003	-0.085	0.000
5	A	19	ARG	1	0.835	0.902	4.601	-1.086	-1.052	-0.001	-0.006	-0.026	0.000
6	A	20	LYS	1	0.958	0.987	8.613	-0.131	-0.131	0.000	0.000	0.000	0.000
7	A	21	PHE	0	0.034	0.012	7.450	0.012	0.012	0.000	0.000	0.000	0.000
8	A	22	THR	0	-0.088	-0.074	13.257	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	23	ILE	0	0.122	0.054	16.944	0.006	0.006	0.000	0.000	0.000	0.000
10	A	24	ALA	0	-0.041	-0.010	19.357	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	25	ASP	-1	-0.830	-0.922	14.792	0.242	0.242	0.000	0.000	0.000	0.000
12	A	26	ALA	0	0.024	0.014	17.399	0.002	0.002	0.000	0.000	0.000	0.000
13	A	27	SER	0	-0.088	-0.032	19.013	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	28	LEU	0	0.080	0.036	22.156	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	29	GLU	-1	-0.893	-0.949	24.308	0.100	0.100	0.000	0.000	0.000	0.000
16	A	30	ARG	1	0.910	0.948	21.929	-0.108	-0.108	0.000	0.000	0.000	0.000
17	A	31	SER	0	-0.021	0.010	24.948	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	32	PRO	0	-0.026	0.000	27.352	0.005	0.005	0.000	0.000	0.000	0.000
19	A	33	GLY	0	0.036	0.013	30.529	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	34	GLN	0	0.020	0.024	31.509	0.003	0.003	0.000	0.000	0.000	0.000
21	A	35	GLU	-1	-0.838	-0.945	26.137	0.132	0.132	0.000	0.000	0.000	0.000
22	A	36	ALA	0	-0.081	-0.018	23.669	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	37	ASP	-1	-0.759	-0.877	20.421	0.195	0.195	0.000	0.000	0.000	0.000
24	A	38	ILE	0	-0.066	-0.027	17.718	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	39	SER	0	0.004	-0.005	13.261	0.019	0.019	0.000	0.000	0.000	0.000
26	A	40	VAL	0	-0.049	-0.032	12.158	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	41	GLY	0	0.010	0.005	9.023	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	42	ASN	0	-0.040	-0.028	7.603	0.007	0.007	0.000	0.000	0.000	0.000
29	A	43	LEU	0	-0.068	-0.042	3.745	0.170	0.260	0.004	-0.071	-0.024	0.000
30	A	44	VAL	0	0.011	-0.006	2.471	-0.316	-0.122	0.765	-0.449	-0.510	-0.003
31	A	45	ASP	-1	-0.953	-0.978	2.530	-3.964	-3.098	2.927	-2.223	-1.570	-0.020
32	A	46	GLU	-1	-0.846	-0.928	4.500	0.232	0.387	0.000	-0.018	-0.138	0.000
33	A	47	ARG	1	0.799	0.856	6.348	-0.099	-0.099	0.000	0.000	0.000	0.000
34	A	48	HIS	0	0.007	0.000	8.330	0.166	0.166	0.000	0.000	0.000	0.000
35	A	49	GLY	0	-0.053	-0.011	7.321	0.008	0.008	0.000	0.000	0.000	0.000
36	A	50	GLY	0	-0.034	-0.003	6.661	0.234	0.234	0.000	0.000	0.000	0.000
37	A	51	PRO	0	0.004	0.009	8.207	-0.118	-0.118	0.000	0.000	0.000	0.000
38	A	52	ILE	0	0.048	0.008	6.685	-0.087	-0.087	0.000	0.000	0.000	0.000
39	A	53	THR	0	-0.045	-0.018	7.944	0.282	0.282	0.000	0.000	0.000	0.000
40	A	54	ILE	0	-0.003	0.007	8.507	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	55	GLY	0	0.044	0.008	11.694	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	56	TYR	0	-0.032	-0.010	15.146	0.016	0.016	0.000	0.000	0.000	0.000
43	A	57	GLY	0	0.083	0.050	18.524	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	58	ARG	1	0.784	0.889	21.967	-0.122	-0.122	0.000	0.000	0.000	0.000
45	A	59	TYR	0	-0.003	0.003	23.834	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	60	ALA	0	-0.023	-0.011	28.723	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	61	PRO	0	0.033	0.012	32.172	0.002	0.002	0.000	0.000	0.000	0.000
48	A	62	GLY	0	-0.033	0.006	34.953	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	63	GLN	0	0.023	0.017	31.945	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	64	SER	0	-0.057	-0.038	33.068	0.005	0.005	0.000	0.000	0.000	0.000
51	A	65	LEU	0	-0.042	-0.005	27.707	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	66	THR	0	0.005	0.003	31.083	0.002	0.002	0.000	0.000	0.000	0.000
53	A	67	GLU	-1	-0.828	-0.869	24.656	0.133	0.133	0.000	0.000	0.000	0.000
54	A	68	THR	0	-0.062	-0.024	26.784	0.000	0.000	0.000	0.000	0.000	0.000
55	A	69	MET	0	-0.005	0.028	21.547	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	70	ALA	0	0.026	0.003	21.173	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	71	VAL	0	-0.059	-0.038	16.486	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	72	ASP	-1	-0.734	-0.835	16.893	0.199	0.199	0.000	0.000	0.000	0.000
59	A	73	ASP	-1	-0.825	-0.916	16.725	0.325	0.325	0.000	0.000	0.000	0.000
60	A	74	VAL	0	-0.029	-0.010	16.144	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	75	MET	0	0.058	0.034	17.355	0.036	0.036	0.000	0.000	0.000	0.000
62	A	76	ILE	0	-0.049	-0.029	18.651	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	77	VAL	0	0.036	0.017	21.091	0.007	0.007	0.000	0.000	0.000	0.000
64	A	78	LEU	0	-0.104	-0.060	20.039	0.002	0.002	0.000	0.000	0.000	0.000
65	A	79	GLU	-1	-0.888	-0.954	24.198	0.112	0.112	0.000	0.000	0.000	0.000
66	A	80	GLY	0	0.038	0.029	27.761	0.005	0.005	0.000	0.000	0.000	0.000
67	A	81	ARG	1	0.768	0.828	30.179	-0.093	-0.093	0.000	0.000	0.000	0.000
68	A	82	LEU	0	-0.017	0.002	26.121	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	83	SER	0	-0.047	-0.044	30.242	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	84	VAL	0	-0.015	-0.010	26.995	0.002	0.002	0.000	0.000	0.000	0.000
71	A	85	SER	0	-0.014	-0.012	30.301	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	86	THR	0	0.002	-0.003	29.576	0.002	0.002	0.000	0.000	0.000	0.000
73	A	87	ASP	-1	-0.908	-0.919	32.249	0.070	0.070	0.000	0.000	0.000	0.000
74	A	88	GLY	0	-0.079	-0.036	34.901	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	89	GLU	-1	-0.889	-0.941	32.851	0.080	0.080	0.000	0.000	0.000	0.000
76	A	90	THR	0	-0.044	-0.038	33.528	0.003	0.003	0.000	0.000	0.000	0.000
77	A	91	VAL	0	-0.009	0.010	28.829	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	92	THR	0	-0.047	-0.032	31.521	0.000	0.000	0.000	0.000	0.000	0.000
79	A	93	ALA	0	0.008	0.010	26.723	0.001	0.001	0.000	0.000	0.000	0.000
80	A	94	GLY	0	0.064	0.024	28.879	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	95	PRO	0	-0.007	-0.009	26.517	0.012	0.012	0.000	0.000	0.000	0.000
82	A	96	GLY	0	-0.015	-0.005	23.668	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	97	GLU	-1	-0.815	-0.855	23.975	0.119	0.119	0.000	0.000	0.000	0.000
84	A	98	ILE	0	-0.026	-0.028	19.438	0.012	0.012	0.000	0.000	0.000	0.000
85	A	99	VAL	0	0.017	0.007	22.603	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	100	TYR	0	-0.079	-0.037	19.138	0.014	0.014	0.000	0.000	0.000	0.000
87	A	101	MET	0	0.023	0.011	21.560	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	102	PRO	0	0.019	0.022	21.507	0.021	0.021	0.000	0.000	0.000	0.000
89	A	103	LYS	1	0.933	0.957	19.174	-0.168	-0.168	0.000	0.000	0.000	0.000
90	A	104	GLY	0	-0.011	-0.004	22.236	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	105	GLU	-1	-0.818	-0.886	25.579	0.103	0.103	0.000	0.000	0.000	0.000
92	A	106	THR	0	-0.037	-0.030	27.064	0.007	0.007	0.000	0.000	0.000	0.000
93	A	107	VAL	0	0.038	0.033	26.334	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	108	THR	0	-0.048	-0.041	29.537	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	109	ILE	0	0.011	0.007	25.782	0.000	0.000	0.000	0.000	0.000	0.000
96	A	110	ARG	1	0.903	0.927	30.119	-0.085	-0.085	0.000	0.000	0.000	0.000
97	A	111	SER	0	0.019	-0.007	30.690	0.002	0.002	0.000	0.000	0.000	0.000
98	A	112	HIS	0	0.003	0.023	32.353	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	113	GLU	-1	-0.919	-0.966	35.110	0.066	0.066	0.000	0.000	0.000	0.000
100	A	114	GLU	-1	-0.873	-0.922	34.212	0.071	0.071	0.000	0.000	0.000	0.000
101	A	115	GLY	0	-0.070	-0.026	31.898	0.004	0.004	0.000	0.000	0.000	0.000
102	A	116	ALA	0	0.017	0.000	27.578	0.000	0.000	0.000	0.000	0.000	0.000
103	A	117	LEU	0	-0.043	-0.011	24.031	0.001	0.001	0.000	0.000	0.000	0.000
104	A	118	THR	0	0.006	0.000	21.608	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	119	ALA	0	-0.027	-0.007	16.612	0.007	0.007	0.000	0.000	0.000	0.000
106	A	120	TYR	0	0.031	0.019	15.927	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	121	VAL	0	-0.016	-0.013	11.148	0.081	0.081	0.000	0.000	0.000	0.000
108	A	122	THR	0	0.047	0.037	13.056	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	123	TYR	0	-0.024	-0.014	11.587	0.119	0.119	0.000	0.000	0.000	0.000
110	A	124	PRO	0	0.040	0.071	11.322	-0.071	-0.071	0.000	0.000	0.000	0.000
111	A	125	HIS	0	-0.067	-0.050	14.173	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	126	NME	0	-0.006	0.003	14.164	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	1	SO4	-2	-1.807	-1.881	34.500	0.167	0.167	0.000	0.000	0.000	0.000
114	A	2	SO4	-2	-1.675	-1.764	8.002	0.918	0.918	0.000	0.000	0.000	0.000
115	A	3	EDO	0	-0.027	-0.020	23.824	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	4	HOH	0	0.022	0.001	32.934	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	5	HOH	0	0.033	0.025	19.559	0.006	0.006	0.000	0.000	0.000	0.000
118	A	6	HOH	0	-0.013	-0.011	21.714	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	7	HOH	0	0.027	0.025	32.730	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	9	HOH	0	0.003	0.003	21.548	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	10	HOH	0	0.004	0.006	30.410	0.000	0.000	0.000	0.000	0.000	0.000
122	A	11	HOH	0	0.017	0.010	20.304	0.000	0.000	0.000	0.000	0.000	0.000
123	A	12	HOH	0	-0.030	-0.023	36.337	0.000	0.000	0.000	0.000	0.000	0.000
124	A	132	HOH	0	0.006	0.004	22.714	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	133	HOH	0	-0.083	-0.061	29.339	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	134	HOH	0	-0.036	-0.018	36.643	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	135	HOH	0	-0.046	-0.028	32.009	0.001	0.001	0.000	0.000	0.000	0.000
128	A	136	HOH	0	-0.009	-0.002	27.143	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	137	HOH	0	-0.011	-0.014	23.422	0.005	0.005	0.000	0.000	0.000	0.000
130	A	138	HOH	0	-0.054	-0.078	16.316	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	139	HOH	0	-0.036	-0.027	31.352	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	140	HOH	0	0.026	0.017	11.039	0.029	0.029	0.000	0.000	0.000	0.000
133	A	141	HOH	0	-0.023	-0.018	31.125	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	142	HOH	0	-0.005	-0.006	32.222	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	143	HOH	0	-0.007	0.002	36.387	0.000	0.000	0.000	0.000	0.000	0.000
136	A	144	HOH	0	-0.022	-0.008	29.693	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	146	HOH	0	-0.045	-0.032	38.521	0.000	0.000	0.000	0.000	0.000	0.000
138	A	147	HOH	0	-0.025	-0.020	20.264	0.000	0.000	0.000	0.000	0.000	0.000
139	A	149	HOH	0	-0.024	-0.015	24.603	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	150	HOH	0	-0.066	-0.049	29.194	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	151	HOH	0	0.011	0.023	20.731	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	153	HOH	0	-0.084	-0.074	22.532	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	154	HOH	0	-0.036	-0.027	12.395	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	155	HOH	0	0.032	0.023	36.586	0.001	0.001	0.000	0.000	0.000	0.000
145	A	157	HOH	0	-0.039	-0.020	12.529	-0.034	-0.034	0.000	0.000	0.000	0.000
146	A	158	HOH	0	0.034	0.028	30.998	0.001	0.001	0.000	0.000	0.000	0.000
147	A	159	HOH	0	-0.066	-0.041	34.727	0.000	0.000	0.000	0.000	0.000	0.000
148	A	160	HOH	0	-0.039	-0.023	28.608	0.000	0.000	0.000	0.000	0.000	0.000
149	A	161	HOH	0	-0.067	-0.057	26.402	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	163	HOH	0	-0.017	-0.024	22.154	0.003	0.003	0.000	0.000	0.000	0.000
151	A	165	HOH	0	0.014	0.038	17.024	0.001	0.001	0.000	0.000	0.000	0.000
152	A	166	HOH	0	-0.055	-0.053	35.143	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	167	HOH	0	-0.034	-0.018	12.027	0.002	0.002	0.000	0.000	0.000	0.000
154	A	169	HOH	0	0.010	0.015	35.356	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	170	HOH	0	0.031	0.017	2.403	-1.941	-1.595	0.711	-0.667	-0.390	0.000
156	A	173	HOH	0	-0.021	-0.012	25.879	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	178	HOH	0	-0.019	-0.039	31.932	0.001	0.001	0.000	0.000	0.000	0.000
158	A	179	HOH	0	-0.034	-0.022	16.064	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	181	HOH	0	-0.046	-0.031	18.503	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:ACE)