FMO DATABASE

FMODB ID: X6YQZ

Calculation Name: 1I71-A-Xray25

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 1I71

Chain ID: A

ChEMBL ID:

UniProt ID: P08519

Base Structure: X-ray

Registration Date: 2018-07-25

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	152
LigandResidueName
LigandFragmentNumber	0
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-763106.332336
FMO2-HF: Nuclear repulsion	720652.208353
FMO2-HF: Total energy	-42454.123983
FMO2-MP2: Total energy	-42568.138797

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:0:ASP)

Summations of interaction energy for fragment #1(A:0:ASP)

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.
-99.389	-128.181	76.464	-34.634	-13.038	0.165

Interaction energy analysis for fragmet #1(A:0:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.765 / q_NPA : -0.845

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	2	TYR	0	-0.020	-0.005	3.818	10.668	13.231	-0.007	-1.370	-1.186	0.002
4	A	3	HIS	0	0.047	0.018	6.588	-5.661	-5.661	0.000	0.000	0.000	0.000
5	A	4	GLY	0	0.035	0.009	9.808	-0.758	-0.758	0.000	0.000	0.000	0.000
6	A	5	ASP	-1	-0.738	-0.831	12.752	21.948	21.948	0.000	0.000	0.000	0.000
7	A	6	GLY	0	0.014	0.001	9.713	0.431	0.431	0.000	0.000	0.000	0.000
8	A	7	GLN	0	-0.009	0.006	10.141	1.745	1.745	0.000	0.000	0.000	0.000
9	A	8	SER	0	-0.022	-0.011	10.670	1.160	1.160	0.000	0.000	0.000	0.000
10	A	9	TYR	0	-0.104	-0.071	1.398	-29.159	-53.867	47.320	-18.200	-4.413	0.098
11	A	10	ARG	1	0.835	0.897	6.348	-33.077	-33.077	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.047	0.031	2.811	-4.939	-2.698	0.387	-1.326	-1.302	0.014
13	A	12	SER	0	-0.024	-0.021	3.551	-16.202	-15.586	0.008	-0.247	-0.377	0.003
14	A	13	PHE	0	0.026	0.022	3.252	-12.790	-11.253	0.049	-0.691	-0.895	0.004
15	A	14	SER	0	0.029	-0.009	5.103	-4.122	-4.052	-0.001	-0.004	-0.065	0.000
16	A	15	THR	0	0.013	0.015	7.932	-4.185	-4.185	0.000	0.000	0.000	0.000
17	A	16	THR	0	0.013	-0.018	9.022	2.238	2.238	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.019	-0.007	11.570	0.247	0.247	0.000	0.000	0.000	0.000
19	A	18	THR	0	-0.045	-0.041	12.600	-0.807	-0.807	0.000	0.000	0.000	0.000
20	A	19	GLY	0	-0.008	0.000	12.912	-0.851	-0.851	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.823	0.914	13.925	-15.362	-15.362	0.000	0.000	0.000	0.000
22	A	21	THR	0	0.008	-0.005	13.152	1.853	1.853	0.000	0.000	0.000	0.000
23	A	61	CYS	0	-0.046	-0.016	11.537	0.732	0.732	0.000	0.000	0.000	0.000
24	A	23	GLN	0	0.002	-0.012	13.862	-0.419	-0.419	0.000	0.000	0.000	0.000
25	A	24	SER	0	-0.062	-0.047	15.348	1.158	1.158	0.000	0.000	0.000	0.000
26	A	25	TRP	0	0.004	-0.014	11.658	-1.884	-1.884	0.000	0.000	0.000	0.000
27	A	26	SER	0	-0.003	0.009	16.989	-1.095	-1.095	0.000	0.000	0.000	0.000
28	A	27	SER	0	-0.011	0.010	19.680	-1.219	-1.219	0.000	0.000	0.000	0.000
29	A	28	MET	0	0.022	0.037	21.400	0.200	0.200	0.000	0.000	0.000	0.000
30	A	29	THR	0	0.015	0.039	23.148	-0.708	-0.708	0.000	0.000	0.000	0.000
31	A	30	PRO	0	-0.023	-0.035	21.094	0.555	0.555	0.000	0.000	0.000	0.000
32	A	31	HIS	0	-0.009	0.039	20.669	-1.096	-1.096	0.000	0.000	0.000	0.000
33	A	32	TRP	0	0.075	0.039	22.828	0.597	0.597	0.000	0.000	0.000	0.000
34	A	33	HIS	0	-0.023	-0.009	19.258	0.081	0.081	0.000	0.000	0.000	0.000
35	A	34	GLN	0	0.039	0.020	23.096	-0.583	-0.583	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.841	0.926	17.704	-15.121	-15.121	0.000	0.000	0.000	0.000
37	A	36	THR	0	0.032	-0.011	18.514	0.910	0.910	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.019	-0.033	17.311	-0.075	-0.075	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.921	-0.934	19.648	11.759	11.759	0.000	0.000	0.000	0.000
40	A	39	TYR	0	-0.014	-0.005	22.554	-0.329	-0.329	0.000	0.000	0.000	0.000
41	A	40	TYR	0	-0.052	-0.025	18.033	-0.155	-0.155	0.000	0.000	0.000	0.000
42	A	41	PRO	0	0.027	0.029	18.267	1.309	1.309	0.000	0.000	0.000	0.000
43	A	42	ASN	0	-0.038	-0.016	17.632	0.662	0.662	0.000	0.000	0.000	0.000
44	A	43	GLY	0	0.089	0.043	14.945	0.771	0.771	0.000	0.000	0.000	0.000
45	A	44	GLY	0	-0.006	-0.001	12.305	1.977	1.977	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.019	0.022	11.767	2.510	2.510	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.012	-0.013	11.439	-1.583	-1.583	0.000	0.000	0.000	0.000
48	A	47	ARG	1	0.906	0.946	11.721	-22.078	-22.078	0.000	0.000	0.000	0.000
49	A	48	ASN	0	0.060	0.034	11.763	0.163	0.163	0.000	0.000	0.000	0.000
50	A	49	TYR	0	-0.033	0.001	7.400	0.869	0.869	0.000	0.000	0.000	0.000
51	A	73	CYS	0	-0.032	-0.012	6.585	-3.577	-3.577	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.725	0.856	6.302	-33.780	-33.780	0.000	0.000	0.000	0.000
53	A	52	ASN	0	0.024	0.006	10.116	-2.385	-2.385	0.000	0.000	0.000	0.000
54	A	53	PRO	0	0.015	0.026	12.818	-0.146	-0.146	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.741	-0.843	15.490	15.033	15.033	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.040	0.016	17.500	0.489	0.489	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.759	-0.832	15.618	16.257	16.257	0.000	0.000	0.000	0.000
58	A	57	ILE	0	0.008	0.005	15.228	0.744	0.744	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.845	0.928	10.476	-22.379	-22.379	0.000	0.000	0.000	0.000
60	A	59	PRO	0	-0.039	-0.005	7.343	-1.468	-1.468	0.000	0.000	0.000	0.000
61	A	60	TRP	0	0.025	0.017	10.110	-0.037	-0.037	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.076	0.011	13.727	-0.661	-0.661	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.029	-0.019	15.872	0.985	0.985	0.000	0.000	0.000	0.000
64	A	64	MET	0	0.009	-0.008	17.210	-0.808	-0.808	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.756	-0.833	19.311	12.376	12.376	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.030	-0.006	21.403	0.096	0.096	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.038	-0.029	24.327	-0.397	-0.397	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.043	-0.009	19.268	-0.242	-0.242	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.800	0.875	20.502	-12.536	-12.536	0.000	0.000	0.000	0.000
70	A	70	TRP	0	-0.006	-0.001	16.323	1.146	1.146	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.739	-0.819	14.918	17.036	17.036	0.000	0.000	0.000	0.000
72	A	72	TYR	0	0.038	-0.008	12.521	1.063	1.063	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.010	0.004	8.069	-1.137	-1.137	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.017	-0.001	2.763	1.530	2.209	0.255	-0.258	-0.676	-0.001
75	A	76	THR	0	-0.002	-0.002	5.436	-2.342	-2.342	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.018	-0.028	6.491	3.337	3.337	0.000	0.000	0.000	0.000
77	A	79	PRO	0	0.019	0.021	7.431	-2.197	-2.197	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.013	0.001	10.498	1.109	1.109	0.000	0.000	0.000	0.000
79	A	81	MET	0	-0.035	-0.015	10.974	0.181	0.181	0.000	0.000	0.000	0.000
80	A	82	GLU	-2	-1.800	-1.872	13.554	33.879	33.879	0.000	0.000	0.000	0.000
81	A	300	SO4	-2	-1.692	-1.807	22.634	27.143	27.143	0.000	0.000	0.000	0.000
82	A	100	HOH	0	0.014	0.006	14.891	-0.223	-0.223	0.000	0.000	0.000	0.000
83	A	101	HOH	0	-0.008	-0.012	9.350	-1.127	-1.127	0.000	0.000	0.000	0.000
84	A	102	HOH	0	-0.041	-0.033	17.201	0.007	0.007	0.000	0.000	0.000	0.000
85	A	103	HOH	0	-0.032	-0.030	11.752	-0.847	-0.847	0.000	0.000	0.000	0.000
86	A	105	HOH	0	-0.036	-0.027	20.798	-0.223	-0.223	0.000	0.000	0.000	0.000
87	A	106	HOH	0	0.009	0.007	13.357	0.606	0.606	0.000	0.000	0.000	0.000
88	A	107	HOH	0	0.001	-0.003	16.621	0.443	0.443	0.000	0.000	0.000	0.000
89	A	108	HOH	0	0.030	0.027	12.111	0.152	0.152	0.000	0.000	0.000	0.000
90	A	109	HOH	0	0.009	0.006	27.946	0.051	0.051	0.000	0.000	0.000	0.000
91	A	110	HOH	0	0.018	0.013	23.263	0.112	0.112	0.000	0.000	0.000	0.000
92	A	111	HOH	0	0.021	0.027	6.128	-1.345	-1.345	0.000	0.000	0.000	0.000
93	A	112	HOH	0	-0.054	-0.033	17.750	-0.440	-0.440	0.000	0.000	0.000	0.000
94	A	113	HOH	0	0.009	-0.001	24.746	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	115	HOH	0	0.045	0.036	7.182	0.553	0.553	0.000	0.000	0.000	0.000
96	A	116	HOH	0	-0.004	-0.005	16.607	-0.065	-0.065	0.000	0.000	0.000	0.000
97	A	117	HOH	0	0.013	0.008	24.359	0.213	0.213	0.000	0.000	0.000	0.000
98	A	118	HOH	0	-0.029	-0.024	15.792	-0.352	-0.352	0.000	0.000	0.000	0.000
99	A	119	HOH	0	-0.029	-0.019	19.464	-0.115	-0.115	0.000	0.000	0.000	0.000
100	A	120	HOH	0	-0.030	-0.027	15.218	0.253	0.253	0.000	0.000	0.000	0.000
101	A	121	HOH	0	0.030	0.017	17.830	0.370	0.370	0.000	0.000	0.000	0.000
102	A	122	HOH	0	-0.034	-0.031	25.309	0.082	0.082	0.000	0.000	0.000	0.000
103	A	123	HOH	0	0.000	0.004	25.681	0.111	0.111	0.000	0.000	0.000	0.000
104	A	124	HOH	0	-0.024	-0.021	10.483	-0.498	-0.498	0.000	0.000	0.000	0.000
105	A	125	HOH	0	-0.048	-0.032	21.244	-0.192	-0.192	0.000	0.000	0.000	0.000
106	A	126	HOH	0	-0.068	-0.044	13.916	0.235	0.235	0.000	0.000	0.000	0.000
107	A	128	HOH	0	0.029	0.020	4.979	-1.389	-1.366	-0.001	0.000	-0.022	0.000
108	A	129	HOH	0	-0.017	-0.013	19.233	-0.072	-0.072	0.000	0.000	0.000	0.000
109	A	130	HOH	0	-0.031	-0.027	23.460	-0.195	-0.195	0.000	0.000	0.000	0.000
110	A	131	HOH	0	0.003	0.006	10.709	0.935	0.935	0.000	0.000	0.000	0.000
111	A	132	HOH	0	0.000	0.002	12.028	0.585	0.585	0.000	0.000	0.000	0.000
112	A	133	HOH	0	0.008	0.016	19.436	0.362	0.362	0.000	0.000	0.000	0.000
113	A	134	HOH	0	0.002	-0.014	3.070	-0.604	-0.028	0.005	-0.325	-0.256	0.000
114	A	135	HOH	0	-0.002	-0.002	25.340	-0.152	-0.152	0.000	0.000	0.000	0.000
115	A	136	HOH	0	-0.018	-0.017	11.140	-0.130	-0.130	0.000	0.000	0.000	0.000
116	A	138	HOH	0	-0.047	-0.038	16.648	0.113	0.113	0.000	0.000	0.000	0.000
117	A	140	HOH	0	0.014	0.015	14.307	0.361	0.361	0.000	0.000	0.000	0.000
118	A	141	HOH	0	-0.038	-0.025	26.312	-0.096	-0.096	0.000	0.000	0.000	0.000
119	A	142	HOH	0	0.034	0.021	15.847	0.616	0.616	0.000	0.000	0.000	0.000
120	A	143	HOH	0	-0.024	-0.016	16.559	-0.093	-0.093	0.000	0.000	0.000	0.000
121	A	144	HOH	0	-0.027	-0.022	23.942	-0.112	-0.112	0.000	0.000	0.000	0.000
122	A	146	HOH	0	0.003	-0.004	19.393	-0.373	-0.373	0.000	0.000	0.000	0.000
123	A	147	HOH	0	-0.010	-0.013	3.469	-7.577	-7.137	0.008	-0.236	-0.212	0.002
124	A	148	HOH	0	-0.024	-0.002	24.934	-0.199	-0.199	0.000	0.000	0.000	0.000
125	A	149	HOH	0	-0.010	-0.009	10.816	-0.697	-0.697	0.000	0.000	0.000	0.000
126	A	150	HOH	0	-0.026	-0.026	16.010	0.481	0.481	0.000	0.000	0.000	0.000
127	A	151	HOH	0	0.025	0.019	16.020	0.457	0.457	0.000	0.000	0.000	0.000
128	A	152	HOH	0	-0.003	0.004	11.307	0.230	0.230	0.000	0.000	0.000	0.000
129	A	153	HOH	0	-0.065	-0.046	18.319	-0.344	-0.344	0.000	0.000	0.000	0.000
130	A	154	HOH	0	-0.031	-0.016	7.081	-0.942	-0.942	0.000	0.000	0.000	0.000
131	A	155	HOH	0	-0.037	-0.027	22.468	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	156	HOH	0	0.008	0.007	7.930	-1.438	-1.438	0.000	0.000	0.000	0.000
133	A	157	HOH	0	-0.026	-0.019	24.698	0.088	0.088	0.000	0.000	0.000	0.000
134	A	158	HOH	0	0.025	0.018	9.923	-0.312	-0.312	0.000	0.000	0.000	0.000
135	A	160	HOH	0	0.007	0.005	23.420	-0.232	-0.232	0.000	0.000	0.000	0.000
136	A	161	HOH	0	0.029	0.015	12.720	0.658	0.658	0.000	0.000	0.000	0.000
137	A	162	HOH	0	-0.029	-0.018	23.066	0.061	0.061	0.000	0.000	0.000	0.000
138	A	165	HOH	0	-0.025	-0.025	19.470	-0.276	-0.276	0.000	0.000	0.000	0.000
139	A	167	HOH	0	-0.056	-0.040	26.174	-0.215	-0.215	0.000	0.000	0.000	0.000
140	A	168	HOH	0	0.008	0.014	2.341	-15.492	-12.816	1.110	-2.142	-1.644	0.031
141	A	169	HOH	0	0.012	-0.010	7.530	0.585	0.585	0.000	0.000	0.000	0.000
142	A	171	HOH	0	-0.026	-0.014	9.488	-0.417	-0.417	0.000	0.000	0.000	0.000
143	A	172	HOH	0	0.022	0.013	8.751	-1.327	-1.327	0.000	0.000	0.000	0.000
144	A	175	HOH	0	-0.042	-0.025	19.947	-0.246	-0.246	0.000	0.000	0.000	0.000
145	A	176	HOH	0	-0.012	-0.034	1.681	-8.374	-23.879	27.331	-9.835	-1.990	0.012
146	A	179	HOH	0	-0.037	-0.033	26.927	-0.138	-0.138	0.000	0.000	0.000	0.000
147	A	180	HOH	0	0.009	0.002	26.297	0.088	0.088	0.000	0.000	0.000	0.000
148	A	188	HOH	0	-0.017	-0.022	9.198	0.758	0.758	0.000	0.000	0.000	0.000
149	A	193	HOH	0	-0.046	-0.044	10.798	-0.401	-0.401	0.000	0.000	0.000	0.000
150	A	196	HOH	0	-0.010	-0.006	24.774	0.285	0.285	0.000	0.000	0.000	0.000
151	A	198	HOH	0	-0.015	-0.012	15.288	-0.142	-0.142	0.000	0.000	0.000	0.000
152	A	208	HOH	0	-0.061	-0.033	11.629	-0.355	-0.355	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:0:ASP)