FMO DATABASE

FMODB ID: PG8Q1

Calculation Name: 3JXO-A-Xray42

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JXO

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F6

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	129
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-610776.773802
FMO2-HF: Nuclear repulsion	575921.310955
FMO2-HF: Total energy	-34855.462847
FMO2-MP2: Total energy	-34957.550532

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:-7:ASN)

Summations of interaction energy for fragment #1(A:-7:ASN)

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.
-0.461	1.997	0.028	-0.886	-1.6	0.003

Interaction energy analysis for fragmet #1(A:-7:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.024

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	-5	TYR	0	-0.050	-0.024	3.654	1.876	4.304	0.029	-0.882	-1.575	0.003
4	A	-4	PHE	0	0.029	0.030	5.733	-0.519	-0.489	-0.001	-0.004	-0.025	0.000
5	A	-3	GLN	0	0.039	0.010	9.098	-0.650	-0.650	0.000	0.000	0.000	0.000
6	A	-2	GLY	0	0.029	0.033	11.418	0.063	0.063	0.000	0.000	0.000	0.000
7	A	-1	MET	0	0.036	0.038	15.130	0.007	0.007	0.000	0.000	0.000	0.000
8	A	140	ILE	0	-0.039	-0.017	16.394	0.044	0.044	0.000	0.000	0.000	0.000
9	A	141	PRO	0	0.063	0.035	19.176	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	142	LEU	0	-0.093	-0.044	19.342	0.049	0.049	0.000	0.000	0.000	0.000
11	A	143	GLU	-1	-0.906	-0.953	23.033	0.249	0.249	0.000	0.000	0.000	0.000
12	A	144	GLN	0	-0.034	-0.018	26.825	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	145	GLY	0	0.022	0.020	29.018	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	146	ILE	0	-0.021	-0.004	24.003	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	147	GLU	-1	-0.857	-0.928	20.781	0.119	0.119	0.000	0.000	0.000	0.000
16	A	148	PHE	0	-0.018	-0.009	13.987	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	149	LEU	0	0.023	-0.001	16.532	0.011	0.011	0.000	0.000	0.000	0.000
18	A	150	SER	0	-0.010	-0.019	12.021	0.054	0.054	0.000	0.000	0.000	0.000
19	A	151	VAL	0	0.028	0.032	14.072	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	152	ASN	0	0.019	0.018	9.323	0.098	0.098	0.000	0.000	0.000	0.000
21	A	153	VAL	0	0.016	0.014	13.394	0.079	0.079	0.000	0.000	0.000	0.000
22	A	154	GLU	-1	-0.880	-0.936	14.973	-1.239	-1.239	0.000	0.000	0.000	0.000
23	A	155	GLU	-1	-0.904	-0.982	17.068	-0.696	-0.696	0.000	0.000	0.000	0.000
24	A	156	ASP	-1	-0.935	-0.939	19.640	-0.507	-0.507	0.000	0.000	0.000	0.000
25	A	157	SER	0	-0.004	0.023	19.617	0.058	0.058	0.000	0.000	0.000	0.000
26	A	158	PRO	0	0.034	0.028	21.599	0.008	0.008	0.000	0.000	0.000	0.000
27	A	159	VAL	0	-0.071	-0.046	20.615	0.035	0.035	0.000	0.000	0.000	0.000
28	A	160	VAL	0	0.029	0.016	19.469	0.004	0.004	0.000	0.000	0.000	0.000
29	A	161	GLY	0	0.016	0.020	21.355	0.031	0.031	0.000	0.000	0.000	0.000
30	A	162	LYS	1	0.873	0.965	23.252	0.272	0.272	0.000	0.000	0.000	0.000
31	A	163	LYS	1	0.936	0.963	23.054	0.156	0.156	0.000	0.000	0.000	0.000
32	A	164	LEU	0	0.033	0.017	20.028	0.008	0.008	0.000	0.000	0.000	0.000
33	A	165	LYS	1	0.800	0.896	24.107	0.121	0.121	0.000	0.000	0.000	0.000
34	A	166	ASP	-1	-0.751	-0.834	27.297	-0.136	-0.136	0.000	0.000	0.000	0.000
35	A	167	LEU	0	-0.026	0.011	22.416	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	168	PRO	0	-0.001	0.021	27.073	0.020	0.020	0.000	0.000	0.000	0.000
37	A	169	LEU	0	0.037	0.030	24.252	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	170	PRO	0	0.043	0.042	27.296	0.012	0.012	0.000	0.000	0.000	0.000
39	A	171	ARG	1	0.885	0.914	29.057	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	172	ASP	-1	-0.787	-0.849	29.003	0.039	0.039	0.000	0.000	0.000	0.000
41	A	173	SER	0	0.026	0.000	24.576	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	174	ILE	0	0.016	0.024	21.358	0.002	0.002	0.000	0.000	0.000	0.000
43	A	175	ILE	0	0.047	0.022	18.176	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	176	ALA	0	-0.009	0.007	17.252	0.013	0.013	0.000	0.000	0.000	0.000
45	A	177	ALA	0	-0.030	-0.033	13.724	0.056	0.056	0.000	0.000	0.000	0.000
46	A	178	ILE	0	0.022	0.022	13.257	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	179	VAL	0	-0.019	-0.003	6.782	0.141	0.141	0.000	0.000	0.000	0.000
48	A	180	ARG	1	0.842	0.891	10.111	0.313	0.313	0.000	0.000	0.000	0.000
49	A	181	GLY	0	0.029	0.015	8.629	0.153	0.153	0.000	0.000	0.000	0.000
50	A	182	GLY	0	-0.032	-0.026	5.682	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	183	VAL	0	-0.054	-0.015	6.415	0.752	0.752	0.000	0.000	0.000	0.000
52	A	184	LEU	0	-0.009	-0.006	9.809	-0.120	-0.120	0.000	0.000	0.000	0.000
53	A	185	VAL	0	0.009	0.005	11.879	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	186	VAL	0	0.011	0.000	15.024	0.023	0.023	0.000	0.000	0.000	0.000
55	A	187	PRO	0	0.022	0.038	17.214	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	188	ARG	1	0.935	0.965	19.818	0.003	0.003	0.000	0.000	0.000	0.000
57	A	189	GLY	0	0.082	0.029	23.354	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	190	ASP	-1	-0.831	-0.916	25.859	-0.112	-0.112	0.000	0.000	0.000	0.000
59	A	191	THR	0	-0.036	-0.005	18.831	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	192	GLU	-1	-0.871	-0.916	21.578	-0.259	-0.259	0.000	0.000	0.000	0.000
61	A	193	ILE	0	0.012	0.007	17.442	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	194	LEU	0	-0.017	-0.008	16.200	0.018	0.018	0.000	0.000	0.000	0.000
63	A	195	SER	0	0.087	0.045	16.097	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	196	GLY	0	-0.015	-0.006	12.779	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	197	ASP	-1	-0.763	-0.841	11.095	-0.907	-0.907	0.000	0.000	0.000	0.000
66	A	198	LYS	1	0.824	0.914	7.193	0.783	0.783	0.000	0.000	0.000	0.000
67	A	199	LEU	0	0.011	-0.001	11.276	0.144	0.144	0.000	0.000	0.000	0.000
68	A	200	TYR	0	-0.014	-0.007	8.290	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	201	VAL	0	0.017	0.001	14.771	0.011	0.011	0.000	0.000	0.000	0.000
70	A	202	ILE	0	-0.017	0.003	18.480	0.039	0.039	0.000	0.000	0.000	0.000
71	A	203	VAL	0	-0.007	-0.005	21.212	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	204	SER	0	0.032	0.000	24.275	0.018	0.018	0.000	0.000	0.000	0.000
73	A	205	ALA	0	-0.009	-0.022	26.923	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	206	GLU	-1	-0.953	-0.978	28.149	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	207	ALA	0	-0.001	0.016	27.822	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	208	LYS	1	0.832	0.906	22.257	0.007	0.007	0.000	0.000	0.000	0.000
77	A	209	GLU	-1	-0.889	-0.948	24.820	-0.136	-0.136	0.000	0.000	0.000	0.000
78	A	210	THR	0	0.006	0.007	26.736	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	211	VAL	0	-0.006	-0.011	22.144	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	212	GLU	-1	-0.923	-0.974	21.140	-0.196	-0.196	0.000	0.000	0.000	0.000
81	A	213	GLU	-1	-0.903	-0.947	23.086	-0.198	-0.198	0.000	0.000	0.000	0.000
82	A	214	THR	0	-0.102	-0.056	24.950	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	215	LEU	0	-0.048	-0.025	19.216	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	216	LEU	0	-0.007	-0.015	18.185	-0.054	-0.054	0.000	0.000	0.000	0.000
85	A	0	NME	0	-0.025	0.007	22.119	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	4	HOH	0	-0.022	-0.027	26.184	0.001	0.001	0.000	0.000	0.000	0.000
87	A	5	HOH	0	0.014	0.015	23.716	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	6	HOH	0	0.038	0.013	27.461	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	7	HOH	0	-0.020	-0.015	28.608	0.006	0.006	0.000	0.000	0.000	0.000
90	A	10	HOH	0	-0.002	0.002	27.024	0.001	0.001	0.000	0.000	0.000	0.000
91	A	14	HOH	0	-0.029	-0.024	14.672	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	15	HOH	0	-0.036	-0.034	21.370	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	16	HOH	0	-0.022	-0.015	21.364	0.012	0.012	0.000	0.000	0.000	0.000
94	A	17	HOH	0	-0.022	-0.015	22.142	0.019	0.019	0.000	0.000	0.000	0.000
95	A	18	HOH	0	-0.068	-0.053	22.426	0.007	0.007	0.000	0.000	0.000	0.000
96	A	25	HOH	0	-0.035	-0.021	31.400	0.005	0.005	0.000	0.000	0.000	0.000
97	A	27	HOH	0	-0.056	-0.040	13.335	-0.052	-0.052	0.000	0.000	0.000	0.000
98	A	30	HOH	0	-0.048	-0.036	27.192	0.008	0.008	0.000	0.000	0.000	0.000
99	A	31	HOH	0	-0.033	-0.030	8.638	-0.087	-0.087	0.000	0.000	0.000	0.000
100	A	32	HOH	0	-0.020	-0.027	27.940	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	33	HOH	0	0.017	0.011	11.977	0.064	0.064	0.000	0.000	0.000	0.000
102	A	37	HOH	0	0.003	0.013	31.663	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	38	HOH	0	-0.006	-0.011	20.849	0.003	0.003	0.000	0.000	0.000	0.000
104	A	39	HOH	0	-0.060	-0.050	19.790	0.012	0.012	0.000	0.000	0.000	0.000
105	A	41	HOH	0	-0.006	0.024	8.546	-0.223	-0.223	0.000	0.000	0.000	0.000
106	A	42	HOH	0	0.017	0.012	15.570	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	43	HOH	0	-0.002	0.001	28.784	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	45	HOH	0	-0.046	-0.032	30.182	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	46	HOH	0	0.027	0.019	10.218	-0.082	-0.082	0.000	0.000	0.000	0.000
110	A	49	HOH	0	-0.035	-0.025	31.454	0.003	0.003	0.000	0.000	0.000	0.000
111	A	50	HOH	0	-0.005	-0.007	30.039	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	53	HOH	0	-0.004	-0.010	29.367	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	55	HOH	0	0.030	0.020	26.794	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	56	HOH	0	-0.010	-0.016	29.144	0.003	0.003	0.000	0.000	0.000	0.000
115	A	59	HOH	0	-0.004	0.008	16.315	0.046	0.046	0.000	0.000	0.000	0.000
116	A	62	HOH	0	-0.063	-0.045	25.056	0.009	0.009	0.000	0.000	0.000	0.000
117	A	64	HOH	0	-0.026	-0.027	31.128	0.002	0.002	0.000	0.000	0.000	0.000
118	A	65	HOH	0	0.022	0.019	37.596	0.001	0.001	0.000	0.000	0.000	0.000
119	A	67	HOH	0	-0.043	-0.030	31.892	0.002	0.002	0.000	0.000	0.000	0.000
120	A	68	HOH	0	-0.011	-0.029	6.036	0.230	0.230	0.000	0.000	0.000	0.000
121	A	69	HOH	0	-0.032	-0.034	26.060	0.004	0.004	0.000	0.000	0.000	0.000
122	A	74	HOH	0	-0.053	-0.045	23.244	0.015	0.015	0.000	0.000	0.000	0.000
123	A	75	HOH	0	-0.082	-0.057	25.200	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	76	HOH	0	-0.025	-0.021	16.180	0.039	0.039	0.000	0.000	0.000	0.000
125	A	78	HOH	0	0.048	0.027	17.720	0.011	0.011	0.000	0.000	0.000	0.000
126	A	79	HOH	0	-0.049	-0.033	31.616	0.001	0.001	0.000	0.000	0.000	0.000
127	A	82	HOH	0	-0.034	-0.029	15.455	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	85	HOH	0	-0.024	-0.026	30.104	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	87	HOH	0	-0.054	-0.038	30.366	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-7:ASN)