FMO DATABASE

FMODB ID: MM7JZ

Calculation Name: 1X90-A-Xray310

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: 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	146
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1187993.081385
FMO2-HF: Nuclear repulsion	1130391.385164
FMO2-HF: Total energy	-57601.69622
FMO2-MP2: Total energy	-57763.718686

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:2:ACE )

Summations of interaction energy for fragment #1(A:2:ACE )

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.
1.307	2.943	0.002	-0.809	-0.828	-0.001

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.011

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	4	MET	0	0.009	0.011	3.753	0.484	1.831	-0.002	-0.716	-0.629	-0.001
4	A	5	SER	0	0.029	-0.002	3.835	0.012	0.289	0.004	-0.080	-0.201	0.000
5	A	6	THR	0	0.038	0.026	4.673	-0.024	-0.012	0.000	-0.013	0.002	0.000
6	A	7	ILE	0	-0.012	-0.007	6.509	0.192	0.192	0.000	0.000	0.000	0.000
7	A	17	CYS	0	-0.011	-0.012	8.572	0.085	0.085	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.883	-0.934	7.829	0.291	0.291	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.887	0.947	10.617	0.299	0.299	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.049	-0.007	13.180	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.030	0.000	15.219	0.024	0.024	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.035	0.005	16.655	0.033	0.033	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.076	0.034	11.810	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.033	0.028	12.578	0.021	0.021	0.000	0.000	0.000	0.000
15	A	16	PHE	0	-0.037	-0.011	14.376	0.010	0.010	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.068	0.037	7.981	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.954	1.016	11.060	-0.064	-0.064	0.000	0.000	0.000	0.000
18	A	20	PHE	0	-0.025	-0.026	14.095	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	21	LEU	0	0.042	-0.010	9.266	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	22	ASN	0	0.044	0.011	8.610	-0.098	-0.098	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.036	-0.024	11.111	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.921	0.954	14.727	0.032	0.032	0.000	0.000	0.000	0.000
23	A	25	PHE	0	0.022	0.038	9.061	0.010	0.010	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.037	0.014	12.533	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	27	SER	0	-0.021	-0.017	13.886	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.022	0.011	14.912	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	29	ASN	0	-0.026	-0.013	12.610	0.016	0.016	0.000	0.000	0.000	0.000
28	A	30	LEU	0	0.020	-0.001	15.579	0.003	0.003	0.000	0.000	0.000	0.000
29	A	31	GLN	0	0.019	-0.006	18.610	0.004	0.004	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.013	-0.001	17.989	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.004	0.001	16.748	0.001	0.001	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.018	0.045	20.635	0.004	0.004	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.936	0.985	23.254	0.056	0.056	0.000	0.000	0.000	0.000
34	A	36	THR	0	0.037	0.016	22.146	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	37	THR	0	-0.048	-0.043	23.758	0.004	0.004	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.034	0.020	26.190	0.003	0.003	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.826	-0.912	27.754	-0.039	-0.039	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.069	-0.031	27.541	0.002	0.002	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.039	-0.050	29.919	0.003	0.003	0.000	0.000	0.000	0.000
40	A	42	GLN	0	0.083	0.039	32.183	0.003	0.003	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.017	0.001	33.133	0.001	0.001	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.937	0.945	32.418	0.011	0.011	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.054	0.031	36.093	0.001	0.001	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.019	0.014	37.650	0.000	0.000	0.000	0.000	0.000	0.000
45	A	47	GLN	0	-0.109	-0.061	37.580	0.001	0.001	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.067	-0.076	39.585	0.001	0.001	0.000	0.000	0.000	0.000
47	A	49	LEU	0	0.076	0.055	41.909	0.001	0.001	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.960	0.994	42.363	0.018	0.018	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.831	0.923	42.148	0.008	0.008	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.011	0.002	45.095	0.001	0.001	0.000	0.000	0.000	0.000
51	A	53	GLN	0	0.045	0.013	47.836	0.000	0.000	0.000	0.000	0.000	0.000
52	A	54	SER	0	-0.011	-0.001	49.263	0.000	0.000	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.056	-0.015	48.211	0.000	0.000	0.000	0.000	0.000	0.000
54	A	56	ILE	0	-0.074	-0.044	51.923	0.001	0.001	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.921	-0.951	53.730	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	58	GLY	0	-0.108	-0.051	54.796	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	GLY	0	-0.010	0.013	56.534	0.000	0.000	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.033	-0.027	54.824	0.000	0.000	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.832	-0.904	58.137	0.000	0.000	0.000	0.000	0.000	0.000
60	A	62	PRO	0	0.023	-0.010	58.709	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.932	0.980	56.087	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	64	SER	0	0.012	-0.028	54.484	0.000	0.000	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.933	0.983	54.081	0.003	0.003	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.017	-0.019	54.600	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.063	0.044	51.284	0.000	0.000	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.054	-0.004	48.790	0.000	0.000	0.000	0.000	0.000	0.000
67	A	69	ARG	1	0.912	0.950	50.183	0.001	0.001	0.000	0.000	0.000	0.000
68	A	70	SER	0	0.053	0.049	50.096	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	111	CYS	0	-0.024	0.024	43.293	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.029	-0.012	45.812	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.873	-0.932	46.493	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.887	-0.940	43.843	0.003	0.003	0.000	0.000	0.000	0.000
73	A	75	TYR	0	-0.075	-0.091	39.251	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.907	-0.951	41.729	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	77	SER	0	0.003	0.006	42.715	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	ALA	0	0.002	0.011	38.629	0.000	0.000	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.030	-0.025	37.931	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.005	0.010	37.895	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	81	ASN	0	0.037	0.003	37.442	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	82	LEU	0	-0.041	-0.021	32.996	0.001	0.001	0.000	0.000	0.000	0.000
81	A	83	GLH	0	-0.126	-0.087	33.074	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.821	-0.919	34.046	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.013	-0.018	31.456	0.000	0.000	0.000	0.000	0.000	0.000
84	A	86	PHE	0	-0.075	-0.033	27.536	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.836	-0.889	29.802	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	88	HIS	0	-0.117	-0.072	31.222	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.027	-0.012	23.871	0.002	0.002	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.036	-0.009	26.323	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.090	-0.036	27.728	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.000	-0.006	26.163	0.002	0.002	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.808	-0.901	26.950	0.011	0.011	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.025	-0.006	27.544	0.000	0.000	0.000	0.000	0.000	0.000
93	A	95	MET	0	-0.043	-0.033	28.463	0.003	0.003	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.064	0.064	31.787	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	MET	0	-0.013	0.007	26.125	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.049	-0.034	30.019	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	99	MET	0	0.017	0.010	31.816	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.915	0.961	34.446	0.001	0.001	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.017	-0.013	30.198	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.043	-0.030	33.585	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.042	0.032	35.823	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.016	0.005	35.647	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.070	-0.040	34.197	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.879	-0.953	36.981	0.013	0.013	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.054	0.057	40.360	0.000	0.000	0.000	0.000	0.000	0.000
106	A	108	ALA	0	-0.081	-0.044	38.344	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.958	-1.000	39.927	0.013	0.013	0.000	0.000	0.000	0.000
108	A	110	THR	0	0.047	0.029	41.443	0.001	0.001	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.074	-0.071	39.760	0.000	0.000	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.978	-0.988	44.119	0.010	0.010	0.000	0.000	0.000	0.000
111	A	114	ASP	-1	-0.848	-0.911	46.900	0.004	0.004	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.067	-0.055	46.420	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.896	0.953	45.910	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	117	ARG	1	0.915	0.960	47.971	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.031	-0.012	51.252	0.000	0.000	0.000	0.000	0.000	0.000
116	A	119	ARG	1	0.905	0.953	52.369	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	120	SER	0	0.003	-0.015	52.317	0.001	0.001	0.000	0.000	0.000	0.000
118	A	121	VAL	0	-0.002	0.019	47.536	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.720	-0.866	45.830	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	123	SER	0	0.009	-0.016	44.000	0.001	0.001	0.000	0.000	0.000	0.000
121	A	124	SER	0	0.064	0.049	41.855	0.001	0.001	0.000	0.000	0.000	0.000
122	A	125	VAL	0	0.013	0.027	41.337	0.000	0.000	0.000	0.000	0.000	0.000
123	A	126	VAL	0	0.039	0.054	41.932	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	ASN	0	-0.027	-0.033	38.330	0.000	0.000	0.000	0.000	0.000	0.000
125	A	128	ASN	0	-0.031	0.007	37.001	0.000	0.000	0.000	0.000	0.000	0.000
126	A	129	SER	0	0.105	0.048	37.000	0.000	0.000	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.912	0.962	37.071	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	131	THR	0	-0.093	-0.081	32.362	0.002	0.002	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.050	0.016	32.552	0.001	0.001	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.950	0.995	33.648	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	134	ASN	0	-0.031	-0.020	30.359	0.005	0.005	0.000	0.000	0.000	0.000
132	A	135	LEU	0	-0.052	-0.010	28.123	0.003	0.003	0.000	0.000	0.000	0.000
133	A	136	CYS	0	0.012	0.014	28.853	0.000	0.000	0.000	0.000	0.000	0.000
134	A	137	GLY	0	0.048	0.028	30.014	0.002	0.002	0.000	0.000	0.000	0.000
135	A	138	ILE	0	-0.014	-0.009	23.769	0.005	0.005	0.000	0.000	0.000	0.000
136	A	139	ALA	0	0.018	0.002	25.603	0.003	0.003	0.000	0.000	0.000	0.000
137	A	140	LEU	0	0.003	0.015	27.057	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	VAL	0	-0.014	0.009	23.193	0.004	0.004	0.000	0.000	0.000	0.000
139	A	142	ILE	0	0.025	0.001	21.297	0.004	0.004	0.000	0.000	0.000	0.000
140	A	143	SER	0	-0.025	-0.027	23.550	0.000	0.000	0.000	0.000	0.000	0.000
141	A	144	ASN	0	0.015	0.001	25.977	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	145	MET	0	-0.071	-0.025	18.287	0.005	0.005	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.057	-0.003	22.010	0.003	0.003	0.000	0.000	0.000	0.000
144	A	147	PRO	0	-0.061	-0.037	21.822	0.004	0.004	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.894	0.947	24.424	-0.036	-0.036	0.000	0.000	0.000	0.000
146	A	149	ASN	-1	-0.934	-0.950	27.694	0.033	0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )