FMO DATABASE

FMODB ID: XYQZ2

Calculation Name: 1O7I-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O7I

Chain ID: A

ChEMBL ID:

UniProt ID: Q97W73

Base Structure: X-ray

Registration Date: 2018-02-15

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	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	116
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-869301.250744
FMO2-HF: Nuclear repulsion	826002.41826
FMO2-HF: Total energy	-43298.832485
FMO2-MP2: Total energy	-43426.134464

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:1:MET)

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

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.
-47.859	-36.513	7.816	-8.758	-10.402	-0.097

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.788 / q_NPA : 0.887

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	3	GLU	-1	-0.862	-0.934	3.170	-52.687	-47.424	1.276	-2.663	-3.876	-0.024
4	A	4	LYS	1	0.919	0.971	5.861	27.859	27.859	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.006	-0.015	9.059	-1.034	-1.034	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.008	0.003	10.969	0.261	0.261	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.107	-0.051	6.504	4.106	4.106	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.002	-0.004	6.402	-1.321	-1.321	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.928	0.956	7.484	29.136	29.136	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.005	-0.008	8.686	-1.586	-1.586	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.035	-0.013	9.245	0.024	0.024	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.011	0.038	3.940	-1.873	-1.248	0.035	-0.114	-0.546	0.000
13	A	13	GLU	-1	-0.908	-0.967	5.654	-29.682	-29.682	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.036	-0.032	3.552	-3.160	-2.422	0.007	-0.273	-0.472	-0.001
15	A	15	VAL	0	-0.044	-0.018	1.995	-41.391	-37.767	6.493	-5.336	-4.780	-0.070
16	A	16	ASN	0	-0.013	-0.004	3.594	6.511	7.622	0.006	-0.362	-0.755	-0.002
17	A	17	VAL	0	0.026	0.009	5.122	-0.892	-0.907	-0.001	-0.010	0.027	0.000
18	A	18	THR	0	-0.032	-0.023	8.682	-0.125	-0.125	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.036	-0.002	12.037	0.296	0.296	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.862	0.928	14.953	14.757	14.757	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.053	-0.031	18.381	-0.436	-0.436	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.033	-0.023	19.491	0.766	0.766	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.839	-0.904	21.978	-12.168	-12.168	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.020	-0.020	22.088	-0.875	-0.875	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.052	-0.025	23.920	0.656	0.656	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.935	-0.971	25.390	-10.868	-10.868	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.035	-0.024	25.594	-0.269	-0.269	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.945	0.975	24.496	12.668	12.668	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.003	-0.006	26.411	-0.270	-0.270	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.028	-0.002	22.410	0.247	0.247	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.022	0.001	26.928	0.026	0.026	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.020	-0.028	23.003	-0.498	-0.498	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.987	0.986	25.179	11.407	11.407	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.016	0.008	22.641	0.677	0.677	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.028	0.021	26.316	0.124	0.124	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.011	0.023	26.595	-0.434	-0.434	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.850	0.933	22.657	12.774	12.774	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.051	0.018	24.461	0.403	0.403	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.037	-0.014	20.800	-0.604	-0.604	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.077	0.034	21.222	0.699	0.699	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.893	-0.921	19.771	-16.163	-16.163	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.056	0.043	18.680	0.576	0.576	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.027	-0.007	18.638	-0.700	-0.700	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.028	0.016	14.188	0.334	0.334	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.028	-0.006	15.364	-0.330	-0.330	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.725	-0.841	12.217	-23.985	-23.985	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.805	-0.924	14.564	-19.948	-19.948	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.110	-0.060	13.278	0.141	0.141	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.033	0.016	15.788	0.296	0.296	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.874	0.935	15.881	13.533	13.533	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.017	-0.024	12.194	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.932	0.985	15.472	14.566	14.566	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.009	0.000	13.124	-1.354	-1.354	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.021	-0.029	15.572	1.193	1.193	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.019	-0.007	15.831	-1.483	-1.483	0.000	0.000	0.000	0.000
56	A	56	TRP	0	-0.009	-0.032	15.734	2.157	2.157	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.031	-0.023	18.589	-0.420	-0.420	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.922	0.949	16.346	18.515	18.515	0.000	0.000	0.000	0.000
59	A	59	HIS	0	0.014	0.021	14.555	0.944	0.944	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.043	-0.001	19.156	0.038	0.038	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.036	0.001	21.749	0.449	0.449	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.107	-0.050	19.721	0.180	0.180	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.007	0.017	17.786	-0.127	-0.127	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.941	0.953	21.498	12.025	12.025	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.917	-0.956	22.948	-12.241	-12.241	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.012	-0.014	23.682	0.462	0.462	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.027	0.024	20.490	-0.447	-0.447	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.053	0.032	16.818	-0.514	-0.514	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.014	0.013	14.601	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.876	0.951	7.640	34.539	34.539	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.005	-0.004	9.299	0.819	0.819	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.918	-0.973	6.409	-37.459	-37.459	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.063	-0.031	5.249	1.251	1.251	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.027	0.030	6.439	6.214	6.214	0.000	0.000	0.000	0.000
75	A	75	TRP	0	0.021	0.019	6.427	-5.186	-5.186	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.020	-0.012	7.425	2.180	2.180	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.020	-0.001	9.652	0.297	0.297	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.054	0.021	12.981	-0.252	-0.252	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.016	-0.026	15.640	0.941	0.941	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.902	0.944	19.080	11.727	11.727	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.064	0.038	19.864	0.319	0.319	0.000	0.000	0.000	0.000
82	A	82	GLN	0	0.044	0.050	17.342	-0.124	-0.124	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.020	-0.021	10.492	0.087	0.087	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.047	-0.013	13.371	0.769	0.769	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.055	0.027	8.615	-1.818	-1.818	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.033	-0.003	11.056	3.800	3.800	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.083	0.044	11.048	-2.646	-2.646	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.056	0.008	12.693	2.159	2.159	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.062	-0.041	14.378	-0.910	-0.910	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.942	0.962	11.664	21.876	21.876	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.002	0.022	9.773	-1.105	-1.105	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.914	0.953	9.685	31.826	31.826	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.053	0.020	11.134	-2.256	-2.256	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.023	0.005	13.764	1.406	1.406	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.841	-0.928	15.383	-17.190	-17.190	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.062	-0.035	14.895	-0.645	-0.645	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.045	-0.022	16.773	0.913	0.913	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.848	-0.937	18.794	-13.867	-13.867	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.933	-0.960	21.393	-13.180	-13.180	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.007	0.008	21.741	-0.366	-0.366	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.069	-0.034	15.365	-0.404	-0.404	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.018	0.016	19.084	0.699	0.699	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.852	-0.927	21.759	-12.052	-12.052	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.024	-0.013	23.384	-0.165	-0.165	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.019	-0.013	24.433	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.033	-0.008	23.782	0.162	0.162	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.039	0.006	18.779	-0.536	-0.536	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.018	0.025	18.804	0.652	0.652	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.920	-0.979	20.270	-12.424	-12.424	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.067	-0.017	16.935	0.504	0.504	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.014	-0.003	16.625	-0.571	-0.571	0.000	0.000	0.000	0.000
112	A	112	PRO	0	-0.006	0.017	12.273	0.574	0.574	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.017	-0.005	14.568	0.604	0.604	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.052	-0.035	14.819	-0.844	-0.844	0.000	0.000	0.000	0.000
115	A	115	PRO	0	-0.010	-0.024	13.984	0.626	0.626	0.000	0.000	0.000	0.000
116	A	0	NME	0	0.020	0.028	16.989	0.295	0.295	0.000	0.000	0.000	0.000

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