FMO DATABASE

FMODB ID: YY1Y2

Calculation Name: 1X90-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 1X90

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9LNF2

Base Structure: X-ray

Registration Date: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1184343.192379
FMO2-HF: Nuclear repulsion	1126892.630722
FMO2-HF: Total energy	-57450.561657
FMO2-MP2: Total energy	-57612.16788

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:3:GLU)

Summations of interaction energy for fragment #1(A:3:GLU)

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.
-76.45	-72.25	0.136	-1.904	-2.431	0.008

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.916 / q_NPA : -0.965

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	A	5	SER	0	0.029	0.001	3.314	-13.198	-10.071	0.021	-1.503	-1.645	0.009
4	A	6	THR	0	0.032	0.022	2.934	-6.195	-5.231	0.116	-0.390	-0.689	-0.001
5	A	7	ILE	0	-0.020	-0.010	5.373	-6.470	-6.361	-0.001	-0.011	-0.097	0.000
6	A	8	CYS	0	-0.007	-0.011	7.379	-2.791	-2.791	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.883	-0.934	8.719	28.676	28.676	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.883	0.945	9.134	-26.987	-26.987	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.051	-0.007	12.338	-1.938	-1.938	0.000	0.000	0.000	0.000
10	A	12	LEU	0	0.028	-0.001	14.437	-0.038	-0.038	0.000	0.000	0.000	0.000
11	A	13	ASN	0	0.035	0.004	16.270	0.121	0.121	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.078	0.036	11.993	0.574	0.574	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.033	0.028	11.933	1.765	1.765	0.000	0.000	0.000	0.000
14	A	16	PHE	0	-0.042	-0.014	13.278	0.792	0.792	0.000	0.000	0.000	0.000
15	A	18	LEU	0	0.076	0.043	7.509	1.227	1.227	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.949	1.012	9.373	-18.975	-18.975	0.000	0.000	0.000	0.000
17	A	20	PHE	0	-0.026	-0.028	11.678	-0.686	-0.686	0.000	0.000	0.000	0.000
18	A	21	LEU	0	0.046	-0.009	6.574	-1.398	-1.398	0.000	0.000	0.000	0.000
19	A	22	ASN	0	0.047	0.015	6.205	6.737	6.737	0.000	0.000	0.000	0.000
20	A	23	THR	0	-0.042	-0.027	8.431	-1.784	-1.784	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.919	0.953	10.949	-20.408	-20.408	0.000	0.000	0.000	0.000
22	A	25	PHE	0	0.019	0.037	4.943	-0.723	-0.723	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.035	0.013	8.959	-0.903	-0.903	0.000	0.000	0.000	0.000
24	A	27	SER	0	-0.026	-0.020	11.275	-1.564	-1.564	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.021	0.010	10.847	-1.298	-1.298	0.000	0.000	0.000	0.000
26	A	29	ASN	0	-0.025	-0.012	9.349	-2.575	-2.575	0.000	0.000	0.000	0.000
27	A	30	LEU	0	0.020	-0.001	12.275	-1.316	-1.316	0.000	0.000	0.000	0.000
28	A	31	GLN	0	0.016	-0.008	15.780	-1.735	-1.735	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.012	0.000	14.151	-1.052	-1.052	0.000	0.000	0.000	0.000
30	A	33	LEU	0	0.002	0.002	14.021	-1.014	-1.014	0.000	0.000	0.000	0.000
31	A	34	ALA	0	0.017	0.044	17.407	-0.963	-0.963	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.939	0.986	19.230	-14.280	-14.280	0.000	0.000	0.000	0.000
33	A	36	THR	0	0.035	0.016	18.281	-0.705	-0.705	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.046	-0.042	20.762	-0.582	-0.582	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.034	0.020	23.015	-0.634	-0.634	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.827	-0.912	23.569	12.019	12.019	0.000	0.000	0.000	0.000
37	A	40	SER	0	-0.068	-0.031	24.093	-0.566	-0.566	0.000	0.000	0.000	0.000
38	A	41	THR	0	-0.035	-0.047	26.505	-0.519	-0.519	0.000	0.000	0.000	0.000
39	A	42	GLN	0	0.080	0.037	28.633	-0.512	-0.512	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.016	0.001	29.319	-0.445	-0.445	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.936	0.945	29.470	-10.469	-10.469	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.052	0.031	32.718	-0.357	-0.357	0.000	0.000	0.000	0.000
43	A	46	THR	0	0.019	0.012	33.820	-0.342	-0.342	0.000	0.000	0.000	0.000
44	A	47	GLN	0	-0.107	-0.060	33.847	-0.497	-0.497	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.064	-0.074	36.419	-0.302	-0.302	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.072	0.054	38.432	-0.190	-0.190	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.963	0.995	38.615	-8.165	-8.165	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.830	0.922	39.033	-8.153	-8.153	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.012	0.002	41.998	-0.173	-0.173	0.000	0.000	0.000	0.000
50	A	53	GLN	0	0.045	0.013	44.001	-0.142	-0.142	0.000	0.000	0.000	0.000
51	A	54	SER	0	-0.013	-0.002	45.673	-0.094	-0.094	0.000	0.000	0.000	0.000
52	A	55	ILE	0	-0.054	-0.014	45.110	-0.153	-0.153	0.000	0.000	0.000	0.000
53	A	56	ILE	0	-0.077	-0.045	48.638	-0.177	-0.177	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.919	-0.951	49.931	6.153	6.153	0.000	0.000	0.000	0.000
55	A	58	GLY	0	-0.106	-0.051	51.286	-0.130	-0.130	0.000	0.000	0.000	0.000
56	A	59	GLY	0	-0.009	0.013	53.061	-0.118	-0.118	0.000	0.000	0.000	0.000
57	A	60	VAL	0	-0.034	-0.026	51.862	0.054	0.054	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.830	-0.902	55.102	5.723	5.723	0.000	0.000	0.000	0.000
59	A	62	PRO	0	0.022	-0.011	55.846	0.100	0.100	0.000	0.000	0.000	0.000
60	A	63	ARG	1	0.934	0.980	53.703	-5.832	-5.832	0.000	0.000	0.000	0.000
61	A	64	SER	0	0.013	-0.027	51.731	0.134	0.134	0.000	0.000	0.000	0.000
62	A	65	LYS	1	0.931	0.982	51.257	-5.665	-5.665	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.017	-0.019	51.600	0.081	0.081	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.065	0.044	48.636	0.074	0.074	0.000	0.000	0.000	0.000
65	A	68	TYR	0	0.052	-0.004	46.045	0.205	0.205	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.913	0.951	47.082	-5.948	-5.948	0.000	0.000	0.000	0.000
67	A	70	SER	0	0.053	0.049	47.367	0.001	0.001	0.000	0.000	0.000	0.000
68	A	71	CYS	0	-0.026	0.024	40.610	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	72	VAL	0	-0.035	-0.014	42.744	0.214	0.214	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.871	-0.931	43.158	6.864	6.864	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.881	-0.939	41.028	7.675	7.675	0.000	0.000	0.000	0.000
72	A	75	TYR	0	-0.075	-0.091	36.195	0.437	0.437	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.907	-0.951	38.321	7.402	7.402	0.000	0.000	0.000	0.000
74	A	77	SER	0	0.001	0.005	39.191	0.210	0.210	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.001	0.010	35.561	0.217	0.217	0.000	0.000	0.000	0.000
76	A	79	ILE	0	-0.029	-0.024	34.384	0.330	0.330	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.007	0.010	34.228	0.229	0.229	0.000	0.000	0.000	0.000
78	A	81	ASN	0	0.037	0.002	34.389	0.303	0.303	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.049	-0.023	29.843	0.391	0.391	0.000	0.000	0.000	0.000
80	A	83	GLH	0	-0.116	-0.083	29.540	0.552	0.552	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.824	-0.919	30.281	9.088	9.088	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.010	-0.017	28.293	0.268	0.268	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.076	-0.033	23.301	0.725	0.725	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.834	-0.888	26.053	10.109	10.109	0.000	0.000	0.000	0.000
85	A	88	HIS	0	-0.117	-0.072	27.396	0.005	0.005	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.029	-0.014	20.585	0.424	0.424	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.029	-0.007	22.698	0.612	0.612	0.000	0.000	0.000	0.000
88	A	91	SER	0	-0.089	-0.034	23.668	0.241	0.241	0.000	0.000	0.000	0.000
89	A	92	GLY	0	-0.003	-0.007	22.748	0.065	0.065	0.000	0.000	0.000	0.000
90	A	93	ASP	-1	-0.819	-0.907	23.495	10.852	10.852	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.027	-0.003	25.054	-0.216	-0.216	0.000	0.000	0.000	0.000
92	A	95	MET	0	-0.058	-0.042	25.866	-0.218	-0.218	0.000	0.000	0.000	0.000
93	A	96	GLY	0	0.066	0.066	29.383	-0.336	-0.336	0.000	0.000	0.000	0.000
94	A	97	MET	0	-0.005	0.010	23.300	0.022	0.022	0.000	0.000	0.000	0.000
95	A	98	ASN	0	-0.055	-0.037	27.775	-0.445	-0.445	0.000	0.000	0.000	0.000
96	A	99	MET	0	0.012	0.008	29.317	-0.260	-0.260	0.000	0.000	0.000	0.000
97	A	100	LYS	1	0.920	0.963	31.512	-9.175	-9.175	0.000	0.000	0.000	0.000
98	A	101	VAL	0	-0.012	-0.010	27.483	-0.122	-0.122	0.000	0.000	0.000	0.000
99	A	102	SER	0	-0.047	-0.031	30.879	-0.127	-0.127	0.000	0.000	0.000	0.000
100	A	103	ALA	0	0.045	0.033	33.296	-0.152	-0.152	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.017	0.005	32.839	-0.198	-0.198	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.071	-0.040	31.786	-0.107	-0.107	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.880	-0.953	34.375	8.383	8.383	0.000	0.000	0.000	0.000
104	A	107	GLY	0	0.053	0.057	37.680	-0.241	-0.241	0.000	0.000	0.000	0.000
105	A	108	ALA	0	-0.082	-0.045	35.720	-0.162	-0.162	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.954	-0.999	37.504	8.044	8.044	0.000	0.000	0.000	0.000
107	A	110	THR	0	0.046	0.029	38.964	-0.216	-0.216	0.000	0.000	0.000	0.000
108	A	112	LEU	0	-0.069	-0.070	37.339	-0.121	-0.121	0.000	0.000	0.000	0.000
109	A	113	ASP	-1	-0.979	-0.989	41.618	6.912	6.912	0.000	0.000	0.000	0.000
110	A	114	ASP	-1	-0.848	-0.911	44.486	6.753	6.753	0.000	0.000	0.000	0.000
111	A	115	VAL	0	-0.064	-0.054	43.873	-0.195	-0.195	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.894	0.953	43.719	-7.307	-7.307	0.000	0.000	0.000	0.000
113	A	117	ARG	1	0.916	0.960	45.599	-6.161	-6.161	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.031	-0.012	48.820	-0.209	-0.209	0.000	0.000	0.000	0.000
115	A	119	ARG	1	0.907	0.954	49.992	-5.979	-5.979	0.000	0.000	0.000	0.000
116	A	120	SER	0	0.003	-0.015	49.909	0.025	0.025	0.000	0.000	0.000	0.000
117	A	121	VAL	0	0.000	0.019	44.983	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.721	-0.866	42.956	7.355	7.355	0.000	0.000	0.000	0.000
119	A	123	SER	0	0.009	-0.015	41.545	0.098	0.098	0.000	0.000	0.000	0.000
120	A	124	SER	0	0.066	0.050	39.105	0.254	0.254	0.000	0.000	0.000	0.000
121	A	125	VAL	0	0.012	0.026	38.582	0.290	0.290	0.000	0.000	0.000	0.000
122	A	126	VAL	0	0.037	0.053	39.267	0.212	0.212	0.000	0.000	0.000	0.000
123	A	127	ASN	0	-0.025	-0.033	35.856	0.182	0.182	0.000	0.000	0.000	0.000
124	A	128	ASN	0	-0.035	0.006	34.283	0.581	0.581	0.000	0.000	0.000	0.000
125	A	129	SER	0	0.107	0.049	34.306	0.243	0.243	0.000	0.000	0.000	0.000
126	A	130	LYS	1	0.914	0.963	34.756	-8.435	-8.435	0.000	0.000	0.000	0.000
127	A	131	THR	0	-0.091	-0.080	29.785	0.289	0.289	0.000	0.000	0.000	0.000
128	A	132	ILE	0	0.049	0.016	29.972	0.453	0.453	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.954	0.995	31.001	-8.651	-8.651	0.000	0.000	0.000	0.000
130	A	134	ASN	0	-0.035	-0.021	28.023	0.201	0.201	0.000	0.000	0.000	0.000
131	A	135	LEU	0	-0.049	-0.009	25.354	0.401	0.401	0.000	0.000	0.000	0.000
132	A	136	CYS	0	0.009	0.013	26.215	0.397	0.397	0.000	0.000	0.000	0.000
133	A	137	GLY	0	0.048	0.027	27.487	0.204	0.204	0.000	0.000	0.000	0.000
134	A	138	ILE	0	-0.011	-0.008	21.303	0.302	0.302	0.000	0.000	0.000	0.000
135	A	139	ALA	0	0.022	0.004	23.158	0.485	0.485	0.000	0.000	0.000	0.000
136	A	140	LEU	0	-0.001	0.014	24.413	0.245	0.245	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.011	0.010	21.119	0.174	0.174	0.000	0.000	0.000	0.000
138	A	142	ILE	0	0.029	0.003	18.770	0.269	0.269	0.000	0.000	0.000	0.000
139	A	143	SER	0	-0.025	-0.027	21.123	0.192	0.192	0.000	0.000	0.000	0.000
140	A	144	ASN	0	0.014	-0.001	23.723	-0.358	-0.358	0.000	0.000	0.000	0.000
141	A	145	MET	0	-0.069	-0.023	16.240	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.048	0.002	19.766	0.691	0.691	0.000	0.000	0.000	0.000
143	A	147	PRO	0	-0.048	-0.028	19.069	-0.525	-0.525	0.000	0.000	0.000	0.000
144	A	148	ARG	1	0.923	0.964	21.855	-13.011	-13.011	0.000	0.000	0.000	0.000
145	A	149	ASN	0	0.005	0.013	25.230	0.396	0.396	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)