FMO DATABASE

FMODB ID: P2NYR

Calculation Name: 4X9C-E-Xray23

Preferred Name:

Target Type:

Ligand Name: tetraethylene glycol

ligand 3-letter code: PG4

PDB ID: 4X9C

Chain ID: E

ChEMBL ID:

UniProt ID: Q58830

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	74
LigandCharge	CL-=-1,NA+=1,SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-344755.732531
FMO2-HF: Nuclear repulsion	318464.541694
FMO2-HF: Total energy	-26291.190837
FMO2-MP2: Total energy	-26365.119115

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(E:15:ACE)

Summations of interaction energy for fragment #1(E: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.
1.99	3.138	-0.016	-0.541	-0.591	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.007

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	E	17	PHE	0	-0.032	0.002	3.814	0.387	1.535	-0.016	-0.541	-0.591	-0.001
4	E	18	GLU	-1	-0.784	-0.919	5.305	-0.275	-0.275	0.000	0.000	0.000	0.000
5	E	19	TYR	0	0.023	-0.007	7.845	-0.035	-0.035	0.000	0.000	0.000	0.000
6	E	20	ALA	0	0.049	0.031	10.888	0.001	0.001	0.000	0.000	0.000	0.000
7	E	21	ARG	1	0.947	0.985	9.144	0.670	0.670	0.000	0.000	0.000	0.000
8	E	22	ARG	1	0.889	0.948	13.303	0.128	0.128	0.000	0.000	0.000	0.000
9	E	23	LEU	0	0.009	0.009	15.664	0.020	0.020	0.000	0.000	0.000	0.000
10	E	24	ASN	0	-0.011	-0.011	17.399	0.022	0.022	0.000	0.000	0.000	0.000
11	E	25	GLY	0	0.006	0.011	19.139	0.003	0.003	0.000	0.000	0.000	0.000
12	E	26	LYS	1	0.899	0.963	20.807	0.078	0.078	0.000	0.000	0.000	0.000
13	E	27	LYS	1	0.937	0.971	23.149	0.029	0.029	0.000	0.000	0.000	0.000
14	E	28	VAL	0	-0.020	-0.007	20.458	0.004	0.004	0.000	0.000	0.000	0.000
15	E	29	LYS	1	0.957	0.986	23.511	0.000	0.000	0.000	0.000	0.000	0.000
16	E	30	ILE	0	-0.003	-0.005	19.933	0.005	0.005	0.000	0.000	0.000	0.000
17	E	31	PHE	0	0.027	0.011	21.511	-0.002	-0.002	0.000	0.000	0.000	0.000
18	E	32	LEU	0	0.011	-0.001	21.037	0.005	0.005	0.000	0.000	0.000	0.000
19	E	33	ARG	1	1.010	1.009	19.680	-0.022	-0.022	0.000	0.000	0.000	0.000
20	E	34	ASN	0	-0.112	-0.060	22.649	0.005	0.005	0.000	0.000	0.000	0.000
21	E	35	GLY	0	0.010	0.007	25.571	-0.001	-0.001	0.000	0.000	0.000	0.000
22	E	36	GLU	-1	-0.957	-0.956	26.578	-0.012	-0.012	0.000	0.000	0.000	0.000
23	E	37	VAL	0	-0.007	-0.010	25.758	0.002	0.002	0.000	0.000	0.000	0.000
24	E	38	LEU	0	-0.056	-0.027	23.292	-0.005	-0.005	0.000	0.000	0.000	0.000
25	E	39	ASP	-1	-0.906	-0.950	25.495	-0.024	-0.024	0.000	0.000	0.000	0.000
26	E	40	ALA	0	0.013	-0.014	23.728	-0.003	-0.003	0.000	0.000	0.000	0.000
27	E	41	GLU	-1	-0.944	-0.960	24.507	-0.064	-0.064	0.000	0.000	0.000	0.000
28	E	42	VAL	0	-0.027	-0.013	18.478	-0.005	-0.005	0.000	0.000	0.000	0.000
29	E	43	THR	0	-0.006	-0.009	21.841	-0.006	-0.006	0.000	0.000	0.000	0.000
30	E	44	GLY	0	0.027	0.011	19.066	-0.009	-0.009	0.000	0.000	0.000	0.000
31	E	45	VAL	0	-0.037	-0.005	12.819	0.015	0.015	0.000	0.000	0.000	0.000
32	E	46	SER	0	-0.052	-0.053	13.342	-0.052	-0.052	0.000	0.000	0.000	0.000
33	E	47	ASN	0	0.026	-0.016	8.982	-0.064	-0.064	0.000	0.000	0.000	0.000
34	E	48	TYR	0	0.018	0.003	8.874	-0.011	-0.011	0.000	0.000	0.000	0.000
35	E	49	GLU	-1	-0.845	-0.879	12.490	-0.143	-0.143	0.000	0.000	0.000	0.000
36	E	50	ILE	0	-0.002	-0.009	14.962	-0.035	-0.035	0.000	0.000	0.000	0.000
37	E	51	MET	0	-0.010	0.014	17.436	0.017	0.017	0.000	0.000	0.000	0.000
38	E	52	VAL	0	0.006	-0.002	20.848	-0.001	-0.001	0.000	0.000	0.000	0.000
39	E	53	LYS	1	0.919	0.983	23.533	0.057	0.057	0.000	0.000	0.000	0.000
40	E	54	VAL	0	0.028	0.009	26.549	0.003	0.003	0.000	0.000	0.000	0.000
41	E	55	GLY	0	-0.008	0.004	29.057	0.002	0.002	0.000	0.000	0.000	0.000
42	E	56	ASP	-1	-0.870	-0.954	32.096	-0.039	-0.039	0.000	0.000	0.000	0.000
43	E	57	ARG	1	0.892	0.941	30.443	0.028	0.028	0.000	0.000	0.000	0.000
44	E	58	ASN	0	0.000	0.000	27.604	-0.004	-0.004	0.000	0.000	0.000	0.000
45	E	59	LEU	0	-0.007	-0.003	24.717	0.004	0.004	0.000	0.000	0.000	0.000
46	E	60	LEU	0	0.006	0.016	19.691	-0.007	-0.007	0.000	0.000	0.000	0.000
47	E	61	VAL	0	0.001	0.000	19.226	0.011	0.011	0.000	0.000	0.000	0.000
48	E	62	PHE	0	0.025	0.001	16.823	-0.016	-0.016	0.000	0.000	0.000	0.000
49	E	63	LYS	1	0.874	0.933	10.184	0.314	0.314	0.000	0.000	0.000	0.000
50	E	64	HIS	0	0.000	0.006	14.794	0.032	0.032	0.000	0.000	0.000	0.000
51	E	65	ALA	0	-0.038	-0.022	15.600	0.018	0.018	0.000	0.000	0.000	0.000
52	E	66	ILE	0	-0.047	-0.016	16.255	-0.003	-0.003	0.000	0.000	0.000	0.000
53	E	67	ASP	-1	-0.856	-0.914	16.933	0.074	0.074	0.000	0.000	0.000	0.000
54	E	68	TYR	0	-0.065	-0.043	17.238	0.018	0.018	0.000	0.000	0.000	0.000
55	E	69	ILE	0	-0.026	-0.025	16.279	-0.016	-0.016	0.000	0.000	0.000	0.000
56	E	70	GLU	-1	-0.966	-0.970	19.461	0.022	0.022	0.000	0.000	0.000	0.000
57	E	71	TYR	-1	-0.937	-0.975	17.959	-0.023	-0.023	0.000	0.000	0.000	0.000
58	D	102	CL-	-1	-0.703	-0.840	26.249	0.066	0.066	0.000	0.000	0.000	0.000
59	E	101	PEG	0	-0.021	0.005	12.560	-0.038	-0.038	0.000	0.000	0.000	0.000
60	E	102	PG4	0	0.079	0.081	29.946	0.003	0.003	0.000	0.000	0.000	0.000
61	E	103	NA+	1	0.750	0.962	26.563	-0.075	-0.075	0.000	0.000	0.000	0.000
62	E	104	NA+	1	1.000	1.000	22.455	-0.189	-0.189	0.000	0.000	0.000	0.000
63	E	105	EDO	0	0.046	0.043	30.653	0.000	0.000	0.000	0.000	0.000	0.000
64	E	106	SO4	-2	-1.906	-1.956	8.958	1.150	1.150	0.000	0.000	0.000	0.000
65	E	206	HOH	0	-0.040	-0.041	32.127	0.002	0.002	0.000	0.000	0.000	0.000
66	E	209	HOH	0	-0.029	-0.037	34.072	-0.001	-0.001	0.000	0.000	0.000	0.000
67	E	211	HOH	0	-0.035	-0.033	31.709	-0.002	-0.002	0.000	0.000	0.000	0.000
68	E	227	HOH	0	-0.006	-0.002	32.988	-0.002	-0.002	0.000	0.000	0.000	0.000
69	E	232	HOH	0	-0.056	-0.034	12.923	-0.024	-0.024	0.000	0.000	0.000	0.000
70	E	242	HOH	0	-0.035	-0.067	14.788	-0.009	-0.009	0.000	0.000	0.000	0.000
71	E	248	HOH	0	-0.015	-0.011	27.910	0.004	0.004	0.000	0.000	0.000	0.000
72	E	249	HOH	0	0.003	0.012	17.266	-0.003	-0.003	0.000	0.000	0.000	0.000
73	E	250	HOH	0	0.015	0.041	16.502	0.008	0.008	0.000	0.000	0.000	0.000
74	E	254	HOH	0	-0.046	-0.122	24.162	0.003	0.003	0.000	0.000	0.000	0.000

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