FMO DATABASE

FMODB ID: PL59X

Calculation Name: 1TQG-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TQG

Chain ID: A

ChEMBL ID:

UniProt ID: Q56310

Base Structure: X-ray

Registration Date: 2017-11-22

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	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	105
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-806432.648722
FMO2-HF: Nuclear repulsion	763484.660723
FMO2-HF: Total energy	-42947.987999
FMO2-MP2: Total energy	-43068.466398

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:GLY)

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

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.
-164.034	-156.285	4.519	-6.82	-5.449	-0.079

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.922

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	2	HIS	0	0.110	0.043	3.786	-0.208	0.968	-0.020	-0.492	-0.664	-0.001
4	A	3	MET	0	0.036	0.015	6.957	2.305	2.305	0.000	0.000	0.000	0.000
5	A	4	GLU	-1	-0.893	-0.948	2.284	-84.303	-79.704	2.748	-4.338	-3.009	-0.056
6	A	5	TYR	0	0.028	-0.003	2.445	-7.107	-5.133	1.791	-1.990	-1.776	-0.022
7	A	6	LEU	0	-0.017	-0.003	6.862	3.575	3.575	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.027	0.019	8.996	2.517	2.517	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.017	0.009	7.661	1.431	1.431	0.000	0.000	0.000	0.000
10	A	9	PHE	0	0.025	0.006	10.275	2.322	2.322	0.000	0.000	0.000	0.000
11	A	10	VAL	0	-0.043	-0.023	12.665	1.833	1.833	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.929	-0.964	13.361	-18.140	-18.140	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.861	-0.943	13.462	-18.434	-18.434	0.000	0.000	0.000	0.000
14	A	13	THR	0	-0.089	-0.053	16.080	1.518	1.518	0.000	0.000	0.000	0.000
15	A	14	LYS	1	0.810	0.862	18.129	15.727	15.727	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.902	-0.918	19.217	-14.549	-14.549	0.000	0.000	0.000	0.000
17	A	16	TYR	0	0.012	-0.005	18.873	1.236	1.236	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.049	-0.030	21.796	0.684	0.684	0.000	0.000	0.000	0.000
19	A	18	GLN	0	-0.054	-0.015	23.905	0.385	0.385	0.000	0.000	0.000	0.000
20	A	19	ASN	0	0.044	0.018	24.129	0.628	0.628	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.037	-0.011	26.779	0.457	0.457	0.000	0.000	0.000	0.000
22	A	21	ASN	0	-0.065	-0.045	27.773	0.783	0.783	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.888	-0.943	29.309	-10.124	-10.124	0.000	0.000	0.000	0.000
24	A	23	THR	0	-0.030	-0.039	31.134	0.213	0.213	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.045	-0.033	31.929	0.361	0.361	0.000	0.000	0.000	0.000
26	A	25	LEU	0	0.006	0.023	34.502	0.329	0.329	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.839	-0.923	35.963	-7.990	-7.990	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.064	-0.034	36.678	0.250	0.250	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.964	-0.978	38.770	-7.631	-7.631	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.762	0.880	39.815	8.151	8.151	0.000	0.000	0.000	0.000
31	A	30	ASN	0	-0.013	-0.008	42.093	0.311	0.311	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.048	0.034	41.675	-0.127	-0.127	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-1.025	-1.022	42.378	-6.699	-6.699	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.889	-0.943	40.324	-7.866	-7.866	0.000	0.000	0.000	0.000
35	A	34	MET	0	0.016	-0.011	39.556	-0.279	-0.279	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.869	-0.910	34.567	-9.292	-9.292	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.036	0.034	35.328	-0.311	-0.311	0.000	0.000	0.000	0.000
38	A	37	ILE	0	-0.010	-0.004	34.610	-0.314	-0.314	0.000	0.000	0.000	0.000
39	A	38	ASN	0	-0.020	-0.029	33.870	-0.297	-0.297	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.906	-0.941	31.089	-9.916	-9.916	0.000	0.000	0.000	0.000
41	A	40	ALA	0	0.046	0.033	29.740	-0.430	-0.430	0.000	0.000	0.000	0.000
42	A	41	PHE	0	-0.055	-0.035	29.628	-0.408	-0.408	0.000	0.000	0.000	0.000
43	A	42	ARG	1	0.862	0.915	27.448	9.650	9.650	0.000	0.000	0.000	0.000
44	A	43	ALA	0	0.031	0.034	25.237	-0.541	-0.541	0.000	0.000	0.000	0.000
45	A	44	LEU	0	0.013	0.002	24.601	-0.549	-0.549	0.000	0.000	0.000	0.000
46	A	45	HIS	0	-0.081	-0.046	25.225	-0.558	-0.558	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.009	-0.003	20.318	-0.517	-0.517	0.000	0.000	0.000	0.000
48	A	47	LEU	0	0.014	0.001	20.348	-0.796	-0.796	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.801	0.896	20.717	10.998	10.998	0.000	0.000	0.000	0.000
50	A	49	GLY	0	-0.020	-0.013	20.583	-0.292	-0.292	0.000	0.000	0.000	0.000
51	A	50	MET	0	0.027	0.021	15.474	-0.458	-0.458	0.000	0.000	0.000	0.000
52	A	51	ALA	0	0.022	-0.001	16.323	-1.012	-1.012	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.041	-0.016	17.916	-0.327	-0.327	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.112	-0.046	14.316	-0.672	-0.672	0.000	0.000	0.000	0.000
55	A	54	MET	0	0.003	0.008	10.367	-1.720	-1.720	0.000	0.000	0.000	0.000
56	A	55	GLY	0	-0.025	0.002	14.524	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	56	PHE	0	-0.020	-0.006	14.204	0.782	0.782	0.000	0.000	0.000	0.000
58	A	57	SER	0	0.028	0.003	19.320	0.615	0.615	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.018	-0.027	22.826	0.528	0.528	0.000	0.000	0.000	0.000
60	A	59	MET	0	0.068	0.057	19.408	0.349	0.349	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.050	0.024	21.858	0.398	0.398	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.917	0.952	23.548	11.759	11.759	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.004	-0.001	26.516	0.468	0.468	0.000	0.000	0.000	0.000
64	A	63	CYS	0	0.027	0.015	24.162	0.281	0.281	0.000	0.000	0.000	0.000
65	A	64	HIS	0	-0.050	-0.027	26.755	0.420	0.420	0.000	0.000	0.000	0.000
66	A	65	THR	0	-0.034	-0.022	28.677	0.458	0.458	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.004	0.004	28.448	0.347	0.347	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.659	-0.804	27.895	-10.958	-10.958	0.000	0.000	0.000	0.000
69	A	68	ASN	0	-0.019	-0.007	30.916	0.230	0.230	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.093	-0.037	33.982	0.338	0.338	0.000	0.000	0.000	0.000
71	A	70	LEU	0	0.061	0.024	32.848	0.256	0.256	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.865	-0.923	33.778	-9.016	-9.016	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.956	0.979	35.564	8.279	8.279	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.026	-0.003	38.202	0.214	0.214	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.869	0.933	34.028	9.213	9.213	0.000	0.000	0.000	0.000
76	A	75	ASN	0	-0.073	-0.028	37.880	0.228	0.228	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.040	-0.021	41.054	0.240	0.240	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.960	-0.989	41.026	-7.574	-7.574	0.000	0.000	0.000	0.000
79	A	78	ILE	0	-0.085	-0.042	39.589	0.139	0.139	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.957	0.972	43.105	6.396	6.396	0.000	0.000	0.000	0.000
81	A	80	ILE	0	0.086	0.051	38.486	-0.053	-0.053	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.022	-0.008	42.106	0.100	0.100	0.000	0.000	0.000	0.000
83	A	82	SER	0	0.120	0.037	42.182	-0.108	-0.108	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.877	-0.925	41.751	-7.180	-7.180	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.133	-0.068	38.757	-0.217	-0.217	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.045	0.015	37.290	-0.275	-0.275	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.847	-0.907	36.850	-8.042	-8.042	0.000	0.000	0.000	0.000
88	A	87	LYS	1	0.849	0.913	36.511	7.675	7.675	0.000	0.000	0.000	0.000
89	A	88	ILE	0	-0.024	-0.019	32.524	-0.290	-0.290	0.000	0.000	0.000	0.000
90	A	89	PHE	0	0.082	0.038	32.180	-0.399	-0.399	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.005	0.016	31.878	-0.298	-0.298	0.000	0.000	0.000	0.000
92	A	91	GLY	0	-0.040	-0.025	30.432	-0.283	-0.283	0.000	0.000	0.000	0.000
93	A	92	VAL	0	0.037	0.004	27.448	-0.505	-0.505	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.845	-0.919	26.990	-10.595	-10.595	0.000	0.000	0.000	0.000
95	A	94	MET	0	-0.101	-0.047	26.999	-0.352	-0.352	0.000	0.000	0.000	0.000
96	A	95	ILE	0	-0.004	-0.024	22.631	-0.500	-0.500	0.000	0.000	0.000	0.000
97	A	96	THR	0	0.069	0.034	22.821	-0.791	-0.791	0.000	0.000	0.000	0.000
98	A	97	ARG	1	0.923	0.964	22.874	10.463	10.463	0.000	0.000	0.000	0.000
99	A	98	MET	0	-0.143	-0.067	21.834	-0.379	-0.379	0.000	0.000	0.000	0.000
100	A	99	VAL	0	0.022	0.009	17.669	-0.607	-0.607	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.805	-0.892	18.243	-14.775	-14.775	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.915	0.948	19.810	12.408	12.408	0.000	0.000	0.000	0.000
103	A	102	ILE	0	-0.090	-0.023	13.971	-0.374	-0.374	0.000	0.000	0.000	0.000
104	A	103	VAL	0	-0.059	-0.027	13.929	-1.155	-1.155	0.000	0.000	0.000	0.000
105	A	104	SER	-1	-0.965	-0.960	16.250	-15.664	-15.664	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)