FMO DATABASE

FMODB ID: PJ2R9

Calculation Name: 3EJ9-B-Xray33

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EJ9

Chain ID: B

ChEMBL ID:

UniProt ID: Q9EV84

Base Structure: X-ray

Registration Date: 2018-09-07

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	98
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-327668.143689
FMO2-HF: Nuclear repulsion	302147.508249
FMO2-HF: Total energy	-25520.63544
FMO2-MP2: Total energy	-25593.73376

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:1:PRO)

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

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.
-90.017	-87.31	25.418	-13.236	-14.883	-0.125

Interaction energy analysis for fragmet #1(B:1:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.798 / q_NPA : 0.868

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	B	3	ILE	0	0.021	0.016	3.097	2.927	5.126	0.070	-0.832	-1.438	-0.003
4	B	4	GLU	-1	-0.782	-0.865	5.489	-22.144	-22.144	0.000	0.000	0.000	0.000
5	B	5	CYS	0	-0.064	-0.037	9.261	0.098	0.098	0.000	0.000	0.000	0.000
6	B	6	HIS	0	0.067	0.056	11.684	1.682	1.682	0.000	0.000	0.000	0.000
7	B	7	ILE	0	-0.035	-0.014	15.162	0.258	0.258	0.000	0.000	0.000	0.000
8	B	8	ALA	0	0.062	0.030	17.734	0.295	0.295	0.000	0.000	0.000	0.000
9	B	9	THR	0	-0.002	-0.002	21.054	-0.376	-0.376	0.000	0.000	0.000	0.000
10	B	10	GLY	0	0.040	0.022	23.007	0.305	0.305	0.000	0.000	0.000	0.000
11	B	11	LEU	0	-0.035	-0.011	18.609	0.358	0.358	0.000	0.000	0.000	0.000
12	B	12	SER	0	0.015	0.005	22.494	-0.033	-0.033	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.058	0.010	20.783	-0.614	-0.614	0.000	0.000	0.000	0.000
14	B	14	ALA	0	0.027	0.010	19.875	-0.773	-0.773	0.000	0.000	0.000	0.000
15	B	15	ARG	1	0.875	0.926	17.205	14.994	14.994	0.000	0.000	0.000	0.000
16	B	16	LYS	1	0.892	0.935	16.897	13.956	13.956	0.000	0.000	0.000	0.000
17	B	17	GLN	0	0.003	0.001	15.266	-1.211	-1.211	0.000	0.000	0.000	0.000
18	B	18	GLN	0	-0.032	0.000	15.033	-0.464	-0.464	0.000	0.000	0.000	0.000
19	B	19	LEU	0	-0.004	0.005	12.944	-0.687	-0.687	0.000	0.000	0.000	0.000
20	B	20	ILE	0	0.018	0.008	9.982	-1.344	-1.344	0.000	0.000	0.000	0.000
21	B	21	ARG	1	0.919	0.952	10.168	15.454	15.454	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.750	-0.846	11.376	-19.958	-19.958	0.000	0.000	0.000	0.000
23	B	23	VAL	0	0.009	0.015	6.470	-0.733	-0.733	0.000	0.000	0.000	0.000
24	B	24	ILE	0	-0.006	-0.003	6.633	-3.596	-3.596	0.000	0.000	0.000	0.000
25	B	25	ASP	-1	-0.825	-0.880	7.308	-24.277	-24.277	0.000	0.000	0.000	0.000
26	B	26	VAL	0	0.021	0.009	8.721	-0.440	-0.440	0.000	0.000	0.000	0.000
27	B	27	THR	0	-0.010	0.005	2.675	-2.166	-1.541	0.379	-0.195	-0.808	-0.002
28	B	28	ASN	0	-0.059	-0.043	5.534	1.926	1.926	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.920	0.963	6.827	20.800	20.800	0.000	0.000	0.000	0.000
30	B	30	SER	0	-0.065	-0.027	7.537	0.591	0.591	0.000	0.000	0.000	0.000
31	B	31	ILE	0	0.005	0.016	2.410	-0.558	-0.634	1.402	-0.299	-1.026	-0.002
32	B	32	GLY	0	0.060	0.045	6.806	-0.975	-0.975	0.000	0.000	0.000	0.000
33	B	33	SER	0	-0.039	-0.006	2.727	-6.239	-4.474	0.441	-0.834	-1.371	-0.007
34	B	34	ASP	-1	-0.811	-0.899	4.678	-27.999	-28.003	-0.001	-0.007	0.013	0.000
35	B	35	PRO	0	0.053	-0.002	5.007	-7.667	-7.611	-0.001	-0.001	-0.053	0.000
36	B	36	LYS	1	0.933	0.976	6.536	22.026	22.026	0.000	0.000	0.000	0.000
37	B	37	ILE	0	-0.034	0.004	2.519	-1.395	0.084	0.449	-0.599	-1.328	-0.003
38	B	38	ILE	0	-0.086	-0.033	1.859	-46.226	-46.202	12.025	-6.599	-5.450	-0.071
39	B	39	ASN	0	-0.020	0.000	3.319	21.614	22.766	0.007	-0.285	-0.874	-0.001
40	B	40	VAL	0	0.008	-0.001	4.956	-3.517	-3.539	-0.001	-0.019	0.043	0.000
41	B	41	LEU	0	-0.005	0.013	7.458	2.556	2.556	0.000	0.000	0.000	0.000
42	B	42	LEU	0	-0.019	-0.005	10.569	-0.052	-0.052	0.000	0.000	0.000	0.000
43	B	43	VAL	0	0.006	0.005	13.212	0.836	0.836	0.000	0.000	0.000	0.000
44	B	44	GLU	-1	-0.809	-0.888	16.082	-14.726	-14.726	0.000	0.000	0.000	0.000
45	B	45	HIS	0	0.012	0.013	17.257	1.089	1.089	0.000	0.000	0.000	0.000
46	B	46	ALA	0	0.018	-0.002	21.914	0.145	0.145	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.810	-0.918	24.620	-12.447	-12.447	0.000	0.000	0.000	0.000
48	B	48	ALA	0	-0.006	0.001	25.767	-0.078	-0.078	0.000	0.000	0.000	0.000
49	B	49	ASN	0	-0.059	-0.013	24.318	0.490	0.490	0.000	0.000	0.000	0.000
50	B	50	MET	0	-0.044	-0.003	20.397	-0.795	-0.795	0.000	0.000	0.000	0.000
51	B	51	SER	0	-0.013	-0.008	22.535	0.441	0.441	0.000	0.000	0.000	0.000
52	B	52	ILE	0	0.013	0.003	18.828	-0.514	-0.514	0.000	0.000	0.000	0.000
53	B	53	SER	0	-0.034	-0.033	22.217	0.506	0.506	0.000	0.000	0.000	0.000
54	B	54	GLY	0	0.050	0.017	24.087	0.458	0.458	0.000	0.000	0.000	0.000
55	B	55	ARG	1	0.910	0.974	23.772	11.951	11.951	0.000	0.000	0.000	0.000
56	B	56	ILE	0	0.032	0.028	27.141	-0.439	-0.439	0.000	0.000	0.000	0.000
57	B	57	HIS	0	0.048	0.030	27.750	0.070	0.070	0.000	0.000	0.000	0.000
58	B	58	GLY	0	-0.045	-0.023	29.630	0.195	0.195	0.000	0.000	0.000	0.000
59	B	59	GLU	-1	-0.936	-0.963	32.625	-8.526	-8.526	0.000	0.000	0.000	0.000
60	B	0	NME	0	-0.040	-0.010	31.663	0.028	0.028	0.000	0.000	0.000	0.000
61	B	72	HOH	0	-0.043	-0.041	6.157	0.973	0.973	0.000	0.000	0.000	0.000
62	B	73	HOH	0	0.058	0.037	19.623	-0.112	-0.112	0.000	0.000	0.000	0.000
63	B	74	HOH	0	-0.047	-0.048	13.001	-0.127	-0.127	0.000	0.000	0.000	0.000
64	B	75	HOH	0	0.028	0.023	23.655	-0.237	-0.237	0.000	0.000	0.000	0.000
65	B	76	HOH	0	-0.025	-0.025	20.523	0.031	0.031	0.000	0.000	0.000	0.000
66	B	77	HOH	0	0.034	0.023	24.634	-0.108	-0.108	0.000	0.000	0.000	0.000
67	B	78	HOH	0	0.032	0.020	26.716	-0.076	-0.076	0.000	0.000	0.000	0.000
68	B	79	HOH	0	-0.031	-0.029	14.361	-0.066	-0.066	0.000	0.000	0.000	0.000
69	B	80	HOH	0	-0.015	-0.012	20.327	-0.175	-0.175	0.000	0.000	0.000	0.000
70	B	81	HOH	0	-0.037	-0.035	20.366	-0.037	-0.037	0.000	0.000	0.000	0.000
71	B	83	HOH	0	0.034	0.019	24.854	-0.198	-0.198	0.000	0.000	0.000	0.000
72	B	84	HOH	0	-0.023	-0.022	24.723	0.021	0.021	0.000	0.000	0.000	0.000
73	B	85	HOH	0	-0.030	-0.020	11.949	-0.081	-0.081	0.000	0.000	0.000	0.000
74	B	87	HOH	0	0.034	0.025	23.932	0.116	0.116	0.000	0.000	0.000	0.000
75	B	88	HOH	0	-0.063	-0.038	20.462	0.246	0.246	0.000	0.000	0.000	0.000
76	B	92	HOH	0	0.035	0.020	23.891	-0.195	-0.195	0.000	0.000	0.000	0.000
77	B	94	HOH	0	-0.048	-0.047	26.215	0.052	0.052	0.000	0.000	0.000	0.000
78	B	96	HOH	0	0.035	0.012	18.605	0.147	0.147	0.000	0.000	0.000	0.000
79	B	97	HOH	0	-0.043	-0.028	22.279	0.260	0.260	0.000	0.000	0.000	0.000
80	B	98	HOH	0	-0.018	-0.026	4.129	0.510	0.563	0.000	-0.008	-0.045	0.000
81	B	99	HOH	0	0.000	0.001	26.518	0.154	0.154	0.000	0.000	0.000	0.000
82	B	106	HOH	0	0.001	-0.013	15.269	0.408	0.408	0.000	0.000	0.000	0.000
83	B	108	HOH	0	-0.059	-0.044	25.012	0.179	0.179	0.000	0.000	0.000	0.000
84	B	110	HOH	0	-0.028	-0.013	26.986	0.169	0.169	0.000	0.000	0.000	0.000
85	B	111	HOH	0	-0.048	-0.035	12.581	0.247	0.247	0.000	0.000	0.000	0.000
86	B	112	HOH	0	0.019	0.005	21.762	-0.225	-0.225	0.000	0.000	0.000	0.000
87	B	113	HOH	0	0.013	0.015	31.555	-0.136	-0.136	0.000	0.000	0.000	0.000
88	B	114	HOH	0	-0.034	-0.022	28.290	0.072	0.072	0.000	0.000	0.000	0.000
89	B	115	HOH	0	-0.005	0.001	27.283	-0.070	-0.070	0.000	0.000	0.000	0.000
90	B	116	HOH	0	-0.038	-0.031	14.747	0.559	0.559	0.000	0.000	0.000	0.000
91	B	118	HOH	0	-0.062	-0.048	12.125	0.068	0.068	0.000	0.000	0.000	0.000
92	B	120	HOH	0	0.038	0.029	1.789	-20.739	-25.283	10.648	-3.558	-2.546	-0.036
93	B	125	HOH	0	-0.033	-0.028	28.573	-0.035	-0.035	0.000	0.000	0.000	0.000
94	B	127	HOH	0	-0.042	-0.036	10.823	0.585	0.585	0.000	0.000	0.000	0.000
95	B	128	HOH	0	-0.030	-0.013	11.353	0.799	0.799	0.000	0.000	0.000	0.000
96	D	99	HOH	0	-0.002	-0.015	22.027	0.267	0.267	0.000	0.000	0.000	0.000
97	E	77	HOH	0	-0.030	-0.014	6.458	1.234	1.234	0.000	0.000	0.000	0.000
98	F	80	HOH	0	-0.005	-0.004	16.509	0.423	0.423	0.000	0.000	0.000	0.000

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