FMO DATABASE

FMODB ID: GQKZ1

Calculation Name: 1XKO-B-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XKO

Chain ID: B

ChEMBL ID:

UniProt ID: Q9X1V3

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	159
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1450946.256586
FMO2-HF: Nuclear repulsion	1391306.405163
FMO2-HF: Total energy	-59639.851423
FMO2-MP2: Total energy	-59811.804872

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:-3:GLY )

Summations of interaction energy for fragment #1(B:-3: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.
-3.247	-0.028	1.258	-2.059	-2.417	-0.006

Interaction energy analysis for fragmet #1(B:-3:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.030

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

Sort

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	-1	HIS	0	-0.003	0.000	3.796	-0.308	0.534	-0.008	-0.371	-0.462	0.002
4	B	0	MET	0	-0.030	-0.016	6.675	0.571	0.571	0.000	0.000	0.000	0.000
5	B	1	MET	0	0.026	-0.003	8.149	-0.019	-0.019	0.000	0.000	0.000	0.000
6	B	2	ASP	-1	-0.820	-0.918	10.679	-0.022	-0.022	0.000	0.000	0.000	0.000
7	B	3	ALA	0	0.055	0.027	13.211	0.051	0.051	0.000	0.000	0.000	0.000
8	B	4	ARG	1	0.888	0.947	15.556	-0.029	-0.029	0.000	0.000	0.000	0.000
9	B	5	ILE	0	0.046	0.030	11.640	0.020	0.020	0.000	0.000	0.000	0.000
10	B	6	VAL	0	0.012	0.010	15.524	0.018	0.018	0.000	0.000	0.000	0.000
11	B	7	ASN	0	-0.019	-0.021	17.304	0.009	0.009	0.000	0.000	0.000	0.000
12	B	8	ALA	0	0.022	0.027	18.289	0.003	0.003	0.000	0.000	0.000	0.000
13	B	9	LEU	0	0.022	0.024	16.699	0.013	0.013	0.000	0.000	0.000	0.000
14	B	10	ILE	0	-0.006	-0.019	19.491	-0.003	-0.003	0.000	0.000	0.000	0.000
15	B	11	GLY	0	-0.008	-0.004	22.514	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	12	SER	0	-0.037	-0.045	21.646	0.002	0.002	0.000	0.000	0.000	0.000
17	B	13	VAL	0	0.022	0.024	22.450	0.003	0.003	0.000	0.000	0.000	0.000
18	B	14	TYR	0	-0.025	-0.012	25.037	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	15	GLU	-1	-0.850	-0.934	27.561	0.082	0.082	0.000	0.000	0.000	0.000
20	B	16	THR	0	0.013	-0.004	25.896	0.003	0.003	0.000	0.000	0.000	0.000
21	B	17	ILE	0	-0.006	0.006	27.668	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	18	ARG	1	0.909	0.962	30.131	-0.054	-0.054	0.000	0.000	0.000	0.000
23	B	19	ASP	-1	-0.915	-0.961	31.993	0.062	0.062	0.000	0.000	0.000	0.000
24	B	20	VAL	0	-0.047	-0.011	30.101	0.000	0.000	0.000	0.000	0.000	0.000
25	B	21	LEU	0	-0.033	-0.026	31.600	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	22	GLY	0	-0.008	0.011	34.640	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	23	ILE	0	-0.073	-0.045	34.277	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	24	GLU	-1	-0.888	-0.958	32.414	0.039	0.039	0.000	0.000	0.000	0.000
29	B	25	PRO	0	-0.054	0.000	29.059	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	26	LYS	1	0.933	0.962	30.720	-0.005	-0.005	0.000	0.000	0.000	0.000
31	B	27	THR	0	-0.009	-0.010	24.196	0.002	0.002	0.000	0.000	0.000	0.000
32	B	28	GLY	0	0.024	0.019	25.330	-0.007	-0.007	0.000	0.000	0.000	0.000
33	B	29	LYS	1	0.902	0.938	23.366	0.055	0.055	0.000	0.000	0.000	0.000
34	B	30	PRO	0	0.025	0.007	18.849	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	31	SER	0	-0.037	-0.015	18.457	-0.021	-0.021	0.000	0.000	0.000	0.000
36	B	32	THR	0	0.008	0.006	12.757	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	33	VAL	0	-0.021	0.005	14.788	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	34	SER	0	-0.024	-0.031	14.170	-0.017	-0.017	0.000	0.000	0.000	0.000
39	B	35	HIS	0	-0.040	-0.021	14.295	-0.003	-0.003	0.000	0.000	0.000	0.000
40	B	36	ILE	0	0.024	0.015	15.298	-0.005	-0.005	0.000	0.000	0.000	0.000
41	B	37	GLU	-1	-0.957	-0.974	17.977	0.008	0.008	0.000	0.000	0.000	0.000
42	B	38	ILE	0	-0.021	-0.009	21.699	0.000	0.000	0.000	0.000	0.000	0.000
43	B	39	PRO	0	-0.016	-0.007	23.916	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	40	HIS	0	-0.033	0.002	25.683	0.000	0.000	0.000	0.000	0.000	0.000
45	B	41	SER	0	0.013	0.011	28.007	0.002	0.002	0.000	0.000	0.000	0.000
46	B	42	LEU	0	0.011	-0.002	28.004	0.005	0.005	0.000	0.000	0.000	0.000
47	B	43	VAL	0	-0.004	-0.005	21.577	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	44	THR	0	0.002	0.017	22.721	0.002	0.002	0.000	0.000	0.000	0.000
49	B	45	VAL	0	-0.020	-0.012	17.150	0.008	0.008	0.000	0.000	0.000	0.000
50	B	46	ILE	0	0.028	0.023	17.871	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	47	GLY	0	-0.027	-0.017	14.805	0.028	0.028	0.000	0.000	0.000	0.000
52	B	48	ILE	0	-0.004	-0.001	12.499	-0.054	-0.054	0.000	0.000	0.000	0.000
53	B	49	THR	0	0.003	0.000	11.593	0.138	0.138	0.000	0.000	0.000	0.000
54	B	50	GLY	0	0.072	0.027	11.518	-0.096	-0.096	0.000	0.000	0.000	0.000
55	B	51	GLY	0	-0.019	-0.015	10.010	0.221	0.221	0.000	0.000	0.000	0.000
56	B	52	ILE	0	-0.048	-0.037	8.783	0.156	0.156	0.000	0.000	0.000	0.000
57	B	53	GLU	-1	-0.886	-0.936	6.381	2.577	2.577	0.000	0.000	0.000	0.000
58	B	54	GLY	0	-0.011	-0.024	7.382	0.098	0.098	0.000	0.000	0.000	0.000
59	B	55	SER	0	-0.075	-0.024	9.798	-0.061	-0.061	0.000	0.000	0.000	0.000
60	B	56	LEU	0	0.066	0.039	13.380	-0.021	-0.021	0.000	0.000	0.000	0.000
61	B	57	ILE	0	-0.035	-0.027	15.285	0.000	0.000	0.000	0.000	0.000	0.000
62	B	58	TYR	0	-0.041	-0.029	18.626	-0.014	-0.014	0.000	0.000	0.000	0.000
63	B	59	SER	0	-0.013	-0.011	22.080	0.005	0.005	0.000	0.000	0.000	0.000
64	B	60	PHE	0	0.034	0.009	24.908	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	61	SER	0	0.083	0.041	28.476	0.004	0.004	0.000	0.000	0.000	0.000
66	B	62	SER	0	0.044	0.004	31.759	0.005	0.005	0.000	0.000	0.000	0.000
67	B	63	GLU	-1	-0.899	-0.959	34.220	0.038	0.038	0.000	0.000	0.000	0.000
68	B	64	THR	0	-0.017	-0.013	31.264	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	65	ALA	0	0.032	0.023	31.829	0.002	0.002	0.000	0.000	0.000	0.000
70	B	66	LEU	0	0.002	0.009	33.169	0.002	0.002	0.000	0.000	0.000	0.000
71	B	67	LYS	1	0.920	0.982	35.880	-0.032	-0.032	0.000	0.000	0.000	0.000
72	B	68	VAL	0	0.022	0.009	31.051	0.000	0.000	0.000	0.000	0.000	0.000
73	B	69	VAL	0	0.022	0.004	34.080	0.002	0.002	0.000	0.000	0.000	0.000
74	B	70	SER	0	-0.030	-0.019	35.816	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	71	ALA	0	-0.039	-0.025	36.321	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	72	MET	0	-0.060	-0.024	32.019	0.001	0.001	0.000	0.000	0.000	0.000
77	B	73	MET	0	-0.074	-0.022	36.444	0.001	0.001	0.000	0.000	0.000	0.000
78	B	74	GLY	0	0.003	0.002	39.900	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	75	GLY	0	-0.008	-0.001	41.277	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	76	MET	0	-0.093	-0.032	42.641	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	77	GLU	-1	-0.959	-0.975	42.635	0.035	0.035	0.000	0.000	0.000	0.000
82	B	78	TYR	0	0.014	-0.005	39.354	0.002	0.002	0.000	0.000	0.000	0.000
83	B	79	ASN	0	-0.010	-0.013	41.134	0.000	0.000	0.000	0.000	0.000	0.000
84	B	80	GLN	0	-0.015	-0.011	40.332	0.000	0.000	0.000	0.000	0.000	0.000
85	B	81	LEU	0	-0.002	-0.003	33.341	0.001	0.001	0.000	0.000	0.000	0.000
86	B	82	ASP	-1	-0.816	-0.917	36.337	0.065	0.065	0.000	0.000	0.000	0.000
87	B	83	GLU	-1	-0.913	-0.970	35.235	0.087	0.087	0.000	0.000	0.000	0.000
88	B	84	LEU	0	-0.033	-0.005	34.810	0.006	0.006	0.000	0.000	0.000	0.000
89	B	85	ALA	0	0.008	0.017	35.511	0.003	0.003	0.000	0.000	0.000	0.000
90	B	86	LEU	0	-0.009	-0.022	31.030	0.004	0.004	0.000	0.000	0.000	0.000
91	B	87	SER	0	-0.002	0.007	30.384	0.011	0.011	0.000	0.000	0.000	0.000
92	B	88	ALA	0	0.030	0.023	30.726	0.007	0.007	0.000	0.000	0.000	0.000
93	B	89	ILE	0	0.036	0.008	27.699	0.004	0.004	0.000	0.000	0.000	0.000
94	B	90	GLY	0	0.026	0.043	26.337	0.007	0.007	0.000	0.000	0.000	0.000
95	B	91	GLU	-1	-0.868	-0.940	26.087	0.144	0.144	0.000	0.000	0.000	0.000
96	B	92	LEU	0	-0.002	0.008	27.115	0.004	0.004	0.000	0.000	0.000	0.000
97	B	93	GLY	0	0.036	-0.010	23.773	0.003	0.003	0.000	0.000	0.000	0.000
98	B	94	ASN	0	-0.003	-0.017	22.884	0.034	0.034	0.000	0.000	0.000	0.000
99	B	95	MET	0	0.006	0.019	23.874	0.013	0.013	0.000	0.000	0.000	0.000
100	B	96	THR	0	-0.010	0.005	21.431	0.000	0.000	0.000	0.000	0.000	0.000
101	B	97	ALA	0	-0.026	-0.017	19.328	0.007	0.007	0.000	0.000	0.000	0.000
102	B	98	GLY	0	0.029	0.017	20.381	0.022	0.022	0.000	0.000	0.000	0.000
103	B	99	LYS	1	0.835	0.912	22.979	-0.115	-0.115	0.000	0.000	0.000	0.000
104	B	100	LEU	0	0.026	0.021	15.891	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	101	ALA	0	0.017	0.008	18.307	0.009	0.009	0.000	0.000	0.000	0.000
106	B	102	MET	0	-0.004	0.001	19.341	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	103	LYS	1	0.816	0.905	21.178	-0.107	-0.107	0.000	0.000	0.000	0.000
108	B	104	LEU	0	-0.004	-0.021	14.755	-0.011	-0.011	0.000	0.000	0.000	0.000
109	B	105	GLU	-1	-0.948	-0.962	17.785	0.198	0.198	0.000	0.000	0.000	0.000
110	B	106	HIS	0	-0.051	-0.008	19.366	-0.038	-0.038	0.000	0.000	0.000	0.000
111	B	107	LEU	0	-0.146	-0.067	17.134	-0.026	-0.026	0.000	0.000	0.000	0.000
112	B	108	GLY	0	0.014	0.000	16.388	-0.010	-0.010	0.000	0.000	0.000	0.000
113	B	109	LYS	1	0.870	0.946	9.162	-0.631	-0.631	0.000	0.000	0.000	0.000
114	B	110	HIS	0	0.053	0.036	14.643	-0.050	-0.050	0.000	0.000	0.000	0.000
115	B	111	VAL	0	-0.050	-0.014	13.195	0.103	0.103	0.000	0.000	0.000	0.000
116	B	112	ASP	-1	-0.874	-0.912	15.437	0.365	0.365	0.000	0.000	0.000	0.000
117	B	113	ILE	0	-0.034	-0.038	16.297	0.056	0.056	0.000	0.000	0.000	0.000
118	B	114	THR	0	-0.045	-0.009	17.583	-0.026	-0.026	0.000	0.000	0.000	0.000
119	B	115	PRO	0	0.035	-0.002	19.539	-0.014	-0.014	0.000	0.000	0.000	0.000
120	B	116	PRO	0	0.004	0.007	21.905	0.013	0.013	0.000	0.000	0.000	0.000
121	B	117	THR	0	-0.045	-0.012	21.197	-0.016	-0.016	0.000	0.000	0.000	0.000
122	B	118	VAL	0	0.025	0.007	23.262	0.003	0.003	0.000	0.000	0.000	0.000
123	B	119	VAL	0	-0.021	-0.013	23.640	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	120	SER	0	0.024	0.016	26.416	-0.006	-0.006	0.000	0.000	0.000	0.000
125	B	121	GLY	0	-0.054	-0.049	29.454	0.001	0.001	0.000	0.000	0.000	0.000
126	B	122	ARG	1	0.941	0.945	30.198	-0.048	-0.048	0.000	0.000	0.000	0.000
127	B	123	ASP	-1	-0.918	-0.935	28.517	0.035	0.035	0.000	0.000	0.000	0.000
128	B	124	LEU	0	-0.045	-0.008	24.648	0.003	0.003	0.000	0.000	0.000	0.000
129	B	125	LYS	1	1.006	1.005	22.077	-0.035	-0.035	0.000	0.000	0.000	0.000
130	B	126	ILE	0	0.036	0.010	16.985	0.012	0.012	0.000	0.000	0.000	0.000
131	B	127	LYS	1	0.914	0.958	14.988	-0.080	-0.080	0.000	0.000	0.000	0.000
132	B	128	SER	0	0.050	0.032	12.136	0.052	0.052	0.000	0.000	0.000	0.000
133	B	129	PHE	0	-0.049	-0.030	7.973	-0.043	-0.043	0.000	0.000	0.000	0.000
134	B	130	GLY	0	0.023	0.004	5.622	0.121	0.121	0.000	0.000	0.000	0.000
135	B	131	VAL	0	-0.023	0.009	6.344	-0.087	-0.087	0.000	0.000	0.000	0.000
136	B	132	ILE	0	0.006	0.011	8.421	0.158	0.158	0.000	0.000	0.000	0.000
137	B	133	LEU	0	-0.013	0.004	11.881	-0.069	-0.069	0.000	0.000	0.000	0.000
138	B	134	LYS	1	0.970	0.984	14.399	0.044	0.044	0.000	0.000	0.000	0.000
139	B	135	LEU	0	-0.028	-0.028	18.049	-0.020	-0.020	0.000	0.000	0.000	0.000
140	B	136	PRO	0	0.008	0.040	20.811	0.012	0.012	0.000	0.000	0.000	0.000
141	B	137	ILE	0	0.030	-0.011	23.296	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	138	SER	0	0.026	0.030	26.639	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	139	VAL	0	-0.038	-0.013	29.591	0.001	0.001	0.000	0.000	0.000	0.000
144	B	140	PHE	0	-0.026	-0.021	32.113	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	141	SER	0	-0.063	-0.045	34.051	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	142	GLU	-1	-0.944	-0.976	32.165	0.004	0.004	0.000	0.000	0.000	0.000
147	B	143	GLU	-1	-1.008	-1.011	27.458	-0.005	-0.005	0.000	0.000	0.000	0.000
148	B	144	ASP	-1	-0.782	-0.873	29.547	0.037	0.037	0.000	0.000	0.000	0.000
149	B	145	PHE	0	0.000	-0.015	25.147	0.009	0.009	0.000	0.000	0.000	0.000
150	B	146	ASP	-1	-0.892	-0.940	22.343	0.028	0.028	0.000	0.000	0.000	0.000
151	B	147	LEU	0	-0.002	0.002	18.409	0.016	0.016	0.000	0.000	0.000	0.000
152	B	148	HIS	0	-0.023	-0.033	16.030	-0.038	-0.038	0.000	0.000	0.000	0.000
153	B	149	LEU	0	0.003	0.006	12.363	0.024	0.024	0.000	0.000	0.000	0.000
154	B	150	SER	0	-0.020	-0.014	10.285	-0.096	-0.096	0.000	0.000	0.000	0.000
155	B	151	VAL	0	0.044	0.012	6.443	0.137	0.137	0.000	0.000	0.000	0.000
156	B	152	LYS	1	0.921	0.950	3.724	-2.280	-2.127	0.003	-0.058	-0.098	0.000
157	B	153	SER	0	-0.025	-0.029	2.665	-2.002	0.038	1.259	-1.583	-1.716	-0.008
158	B	154	GLY	0	0.072	0.043	4.218	-1.745	-1.561	0.004	-0.047	-0.141	0.000
159	B	155	GLY	-1	-0.966	-0.977	6.242	-0.940	-0.940	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-3:GLY )