FMO DATABASE

FMODB ID: PJ289

Calculation Name: 4ESR-A-Xray41

Preferred Name:

Target Type:

Ligand Name: di(hydroxyethyl)ether

ligand 3-letter code: PEG

PDB ID: 4ESR

Chain ID: A

ChEMBL ID:

UniProt ID: Q8N157

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	126
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-488916.022532
FMO2-HF: Nuclear repulsion	458518.207207
FMO2-HF: Total energy	-30397.815325
FMO2-MP2: Total energy	-30486.946073

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:1051:ACE)

Summations of interaction energy for fragment #1(A:1051: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.
0.551	2.404	-0.018	-0.841	-0.994	-0.003

Interaction energy analysis for fragmet #1(A:1051:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.005

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

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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	1053	ALA	0	0.012	0.014	3.807	-0.436	1.275	-0.017	-0.822	-0.872	-0.003
4	A	1054	PRO	0	-0.041	-0.008	4.482	0.275	0.417	-0.001	-0.019	-0.122	0.000
5	A	1055	THR	0	0.039	0.033	6.211	-0.059	-0.059	0.000	0.000	0.000	0.000
6	A	1056	VAL	0	-0.010	0.000	9.044	0.063	0.063	0.000	0.000	0.000	0.000
7	A	1057	VAL	0	0.048	0.037	11.512	0.014	0.014	0.000	0.000	0.000	0.000
8	A	1058	ALA	0	0.007	0.014	15.221	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	1059	LEU	0	0.008	0.003	17.629	0.026	0.026	0.000	0.000	0.000	0.000
10	A	1060	TYR	0	-0.079	-0.060	19.404	0.021	0.021	0.000	0.000	0.000	0.000
11	A	1061	ASP	-1	-0.809	-0.877	21.124	-0.079	-0.079	0.000	0.000	0.000	0.000
12	A	1062	TYR	0	-0.045	-0.039	21.523	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	1063	THR	0	0.000	0.001	23.477	0.004	0.004	0.000	0.000	0.000	0.000
14	A	1064	ALA	0	-0.033	-0.003	24.520	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	1065	ASN	0	0.011	-0.005	25.401	0.020	0.020	0.000	0.000	0.000	0.000
16	A	1066	ARG	1	0.940	0.960	23.724	0.165	0.165	0.000	0.000	0.000	0.000
17	A	1067	SER	0	-0.009	0.010	25.912	0.002	0.002	0.000	0.000	0.000	0.000
18	A	1068	ASP	-1	-0.861	-0.907	22.149	-0.168	-0.168	0.000	0.000	0.000	0.000
19	A	1069	GLU	-1	-0.729	-0.818	21.158	-0.182	-0.182	0.000	0.000	0.000	0.000
20	A	1070	LEU	0	-0.026	-0.001	17.423	0.019	0.019	0.000	0.000	0.000	0.000
21	A	1071	THR	0	0.012	0.022	21.453	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	1072	ILE	0	-0.068	-0.022	18.095	0.002	0.002	0.000	0.000	0.000	0.000
23	A	1073	HIS	0	0.037	0.012	21.661	0.000	0.000	0.000	0.000	0.000	0.000
24	A	1074	ARG	1	0.883	0.941	21.285	0.043	0.043	0.000	0.000	0.000	0.000
25	A	1075	GLY	0	0.033	0.019	20.278	0.009	0.009	0.000	0.000	0.000	0.000
26	A	1076	ASP	-1	-0.759	-0.843	19.525	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	1077	ILE	0	-0.046	-0.011	14.739	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	1078	ILE	0	0.022	0.016	13.011	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	1079	ARG	1	0.886	0.953	9.628	0.096	0.096	0.000	0.000	0.000	0.000
30	A	1080	VAL	0	-0.020	-0.018	8.110	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	1081	PHE	0	-0.054	-0.038	9.317	0.026	0.026	0.000	0.000	0.000	0.000
32	A	1082	PHE	0	0.004	-0.005	9.405	-0.095	-0.095	0.000	0.000	0.000	0.000
33	A	1083	LYS	1	0.839	0.922	5.006	2.080	2.080	0.000	0.000	0.000	0.000
34	A	1084	ASP	-1	-0.820	-0.893	9.786	-0.433	-0.433	0.000	0.000	0.000	0.000
35	A	1085	ASN	0	0.043	0.013	13.173	0.004	0.004	0.000	0.000	0.000	0.000
36	A	1086	GLU	-1	-0.792	-0.845	12.740	-0.437	-0.437	0.000	0.000	0.000	0.000
37	A	1087	ASP	-1	-0.881	-0.923	13.941	-0.253	-0.253	0.000	0.000	0.000	0.000
38	A	1088	TRP	0	-0.021	-0.001	15.479	0.022	0.022	0.000	0.000	0.000	0.000
39	A	1089	TRP	0	-0.004	-0.014	9.153	-0.184	-0.184	0.000	0.000	0.000	0.000
40	A	1090	TYR	0	0.082	0.060	12.389	0.092	0.092	0.000	0.000	0.000	0.000
41	A	1091	GLY	0	0.006	-0.002	12.498	-0.086	-0.086	0.000	0.000	0.000	0.000
42	A	1092	SER	0	-0.020	0.009	14.096	0.042	0.042	0.000	0.000	0.000	0.000
43	A	1093	ILE	0	0.055	0.030	15.821	0.001	0.001	0.000	0.000	0.000	0.000
44	A	1094	GLY	0	0.037	0.022	18.586	0.020	0.020	0.000	0.000	0.000	0.000
45	A	1095	LYS	1	0.913	0.942	20.381	0.025	0.025	0.000	0.000	0.000	0.000
46	A	1096	GLY	0	-0.034	-0.015	21.508	0.003	0.003	0.000	0.000	0.000	0.000
47	A	1097	GLN	0	0.010	0.034	21.255	0.006	0.006	0.000	0.000	0.000	0.000
48	A	1098	GLU	-1	-0.776	-0.888	17.956	-0.124	-0.124	0.000	0.000	0.000	0.000
49	A	1099	GLY	0	0.023	0.007	17.792	0.017	0.017	0.000	0.000	0.000	0.000
50	A	1100	TYR	0	-0.033	-0.014	16.619	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	1101	PHE	0	-0.038	-0.023	12.104	0.024	0.024	0.000	0.000	0.000	0.000
52	A	1102	PRO	0	0.057	0.040	16.191	-0.047	-0.047	0.000	0.000	0.000	0.000
53	A	1103	ALA	0	0.020	0.004	12.659	0.014	0.014	0.000	0.000	0.000	0.000
54	A	1104	ASN	0	0.025	0.009	14.337	0.023	0.023	0.000	0.000	0.000	0.000
55	A	1105	HIS	0	-0.016	0.008	16.807	0.047	0.047	0.000	0.000	0.000	0.000
56	A	1106	VAL	0	-0.014	0.008	12.127	0.024	0.024	0.000	0.000	0.000	0.000
57	A	1107	ALA	0	0.026	0.018	13.213	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	1108	SER	0	-0.024	-0.016	10.387	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	1109	GLU	-1	-0.818	-0.942	11.433	0.046	0.046	0.000	0.000	0.000	0.000
60	A	1110	THR	0	-0.044	-0.024	12.128	0.008	0.008	0.000	0.000	0.000	0.000
61	A	1111	LEU	0	0.024	0.017	13.942	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	1112	TYR	0	0.029	0.021	15.616	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	1113	GLN	0	-0.023	-0.020	16.283	0.010	0.010	0.000	0.000	0.000	0.000
64	A	1114	GLU	-1	-0.901	-0.927	17.672	0.094	0.094	0.000	0.000	0.000	0.000
65	A	1115	LEU	0	-0.067	-0.029	20.090	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	1116	PRO	-1	-0.944	-0.956	22.315	0.013	0.013	0.000	0.000	0.000	0.000
67	A	1201	HOH	0	-0.047	-0.031	17.307	0.005	0.005	0.000	0.000	0.000	0.000
68	A	1202	HOH	0	-0.046	-0.036	16.297	0.012	0.012	0.000	0.000	0.000	0.000
69	A	1203	HOH	0	0.012	0.004	22.574	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	1204	HOH	0	-0.011	-0.005	17.563	0.008	0.008	0.000	0.000	0.000	0.000
71	A	1206	HOH	0	0.005	-0.004	8.829	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	1207	HOH	0	-0.024	-0.019	12.082	-0.048	-0.048	0.000	0.000	0.000	0.000
73	A	1209	HOH	0	-0.043	-0.039	23.833	0.002	0.002	0.000	0.000	0.000	0.000
74	A	1210	HOH	0	0.028	0.020	22.597	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	1211	HOH	0	0.032	0.019	7.826	-0.134	-0.134	0.000	0.000	0.000	0.000
76	A	1212	HOH	0	0.004	0.013	10.263	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	1213	HOH	0	-0.025	-0.032	20.802	0.005	0.005	0.000	0.000	0.000	0.000
78	A	1214	HOH	0	-0.013	-0.019	23.706	0.003	0.003	0.000	0.000	0.000	0.000
79	A	1215	HOH	0	-0.054	-0.038	18.500	0.005	0.005	0.000	0.000	0.000	0.000
80	A	1216	HOH	0	-0.002	-0.012	20.159	0.003	0.003	0.000	0.000	0.000	0.000
81	A	1217	HOH	0	-0.015	-0.011	28.619	0.001	0.001	0.000	0.000	0.000	0.000
82	A	1218	HOH	0	-0.024	-0.021	19.516	0.002	0.002	0.000	0.000	0.000	0.000
83	A	1219	HOH	0	-0.038	-0.017	22.586	0.006	0.006	0.000	0.000	0.000	0.000
84	A	1226	HOH	0	-0.075	-0.050	17.952	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	1227	HOH	0	-0.012	-0.006	19.420	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	1230	HOH	0	-0.065	-0.050	24.901	0.003	0.003	0.000	0.000	0.000	0.000
87	A	1231	HOH	0	-0.038	-0.021	24.985	0.005	0.005	0.000	0.000	0.000	0.000
88	A	1232	HOH	0	-0.003	-0.001	26.761	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	1233	HOH	0	-0.037	-0.026	24.698	0.004	0.004	0.000	0.000	0.000	0.000
90	A	1234	HOH	0	-0.022	-0.014	16.723	0.004	0.004	0.000	0.000	0.000	0.000
91	A	1236	HOH	0	-0.061	-0.043	21.350	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	1237	HOH	0	-0.052	-0.028	13.901	0.007	0.007	0.000	0.000	0.000	0.000
93	A	1238	HOH	0	-0.031	-0.004	23.480	0.002	0.002	0.000	0.000	0.000	0.000
94	A	1239	HOH	0	0.045	0.027	23.517	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	1240	HOH	0	-0.044	-0.033	29.700	0.003	0.003	0.000	0.000	0.000	0.000
96	A	1241	HOH	0	-0.063	-0.042	24.413	0.004	0.004	0.000	0.000	0.000	0.000
97	A	1246	HOH	0	-0.020	-0.016	27.069	0.003	0.003	0.000	0.000	0.000	0.000
98	A	1250	HOH	0	0.022	0.016	22.057	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	1252	HOH	0	-0.029	-0.017	13.838	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	1253	HOH	0	-0.020	-0.012	22.215	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	1255	HOH	0	-0.045	-0.035	7.895	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	1256	HOH	0	0.052	0.031	7.363	0.097	0.097	0.000	0.000	0.000	0.000
103	A	1257	HOH	0	0.019	0.008	25.162	0.001	0.001	0.000	0.000	0.000	0.000
104	A	1258	HOH	0	0.022	0.026	20.898	0.002	0.002	0.000	0.000	0.000	0.000
105	A	1261	HOH	0	-0.015	-0.010	17.133	0.001	0.001	0.000	0.000	0.000	0.000
106	A	1262	HOH	0	-0.017	-0.024	21.808	0.001	0.001	0.000	0.000	0.000	0.000
107	A	1263	HOH	0	-0.047	-0.032	23.187	0.004	0.004	0.000	0.000	0.000	0.000
108	A	1266	HOH	0	-0.034	-0.032	24.744	0.003	0.003	0.000	0.000	0.000	0.000
109	A	1268	HOH	0	0.040	0.023	26.127	0.003	0.003	0.000	0.000	0.000	0.000
110	A	1269	HOH	0	-0.057	-0.043	24.915	0.004	0.004	0.000	0.000	0.000	0.000
111	A	1271	HOH	0	-0.004	0.006	23.143	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	1277	HOH	0	-0.009	-0.002	26.130	0.002	0.002	0.000	0.000	0.000	0.000
113	A	1278	HOH	0	0.013	0.010	22.482	0.002	0.002	0.000	0.000	0.000	0.000
114	A	1279	HOH	0	-0.031	-0.027	23.887	0.002	0.002	0.000	0.000	0.000	0.000
115	A	1283	HOH	0	-0.045	-0.040	27.474	0.003	0.003	0.000	0.000	0.000	0.000
116	A	1285	HOH	0	-0.013	-0.012	14.377	0.005	0.005	0.000	0.000	0.000	0.000
117	A	1286	HOH	0	-0.044	-0.042	29.886	0.002	0.002	0.000	0.000	0.000	0.000
118	A	1288	HOH	0	-0.002	0.036	18.467	0.004	0.004	0.000	0.000	0.000	0.000
119	A	1289	HOH	0	-0.018	-0.019	9.903	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	1291	HOH	0	-0.011	-0.008	10.316	0.035	0.035	0.000	0.000	0.000	0.000
121	A	1292	HOH	0	-0.109	-0.091	16.671	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	1293	HOH	0	-0.006	-0.011	22.110	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	1296	HOH	0	-0.053	-0.033	17.768	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	1299	HOH	0	-0.050	-0.039	22.713	0.004	0.004	0.000	0.000	0.000	0.000
125	B	1360	HOH	0	-0.078	-0.100	19.089	0.005	0.005	0.000	0.000	0.000	0.000
126	B	1363	HOH	0	0.020	0.008	27.306	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1051:ACE)