FMO DATABASE

FMODB ID: 14Y4Z

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	OptAll
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	-1182313.186051
FMO2-HF: Nuclear repulsion	1124860.702696
FMO2-HF: Total energy	-57452.483355
FMO2-MP2: Total energy	-57613.712333

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.
-101.93	-95.915	3.098	-4.171	-4.942	0.033

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 : -0.860 / q_NPA : -0.919

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	0.035	0.007	3.273	-13.395	-10.209	0.035	-1.466	-1.755	0.010
4	A	6	THR	0	0.013	0.020	2.300	-24.297	-21.680	3.064	-2.661	-3.020	0.023
5	A	7	ILE	0	-0.011	-0.001	4.698	-8.533	-8.321	-0.001	-0.044	-0.167	0.000
6	A	8	CYS	0	-0.006	-0.001	6.838	-3.423	-3.423	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.873	-0.944	7.738	32.567	32.567	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.853	0.931	8.070	-31.826	-31.826	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.050	-0.015	11.480	-1.916	-1.916	0.000	0.000	0.000	0.000
10	A	12	LEU	0	0.032	-0.005	13.794	0.001	0.001	0.000	0.000	0.000	0.000
11	A	13	ASN	0	0.022	0.023	15.805	0.023	0.023	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.069	0.044	11.337	0.544	0.544	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.032	0.013	11.529	1.897	1.897	0.000	0.000	0.000	0.000
14	A	16	PHE	0	-0.017	-0.011	13.053	0.773	0.773	0.000	0.000	0.000	0.000
15	A	18	LEU	0	0.065	0.026	6.723	1.500	1.500	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.938	0.989	9.269	-18.822	-18.822	0.000	0.000	0.000	0.000
17	A	20	PHE	0	-0.004	-0.010	11.603	-0.786	-0.786	0.000	0.000	0.000	0.000
18	A	21	LEU	0	0.029	-0.005	5.678	-1.107	-1.107	0.000	0.000	0.000	0.000
19	A	22	ASN	0	0.021	0.001	6.360	3.425	3.425	0.000	0.000	0.000	0.000
20	A	23	THR	0	-0.035	-0.022	8.701	-2.297	-2.297	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.900	0.969	10.416	-21.275	-21.275	0.000	0.000	0.000	0.000
22	A	25	PHE	0	0.034	0.023	5.274	-0.769	-0.769	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.025	0.014	8.865	-1.184	-1.184	0.000	0.000	0.000	0.000
24	A	27	SER	0	-0.017	-0.030	11.557	-1.680	-1.680	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.012	0.006	11.253	-1.338	-1.338	0.000	0.000	0.000	0.000
26	A	29	ASN	0	-0.030	-0.013	10.566	-2.039	-2.039	0.000	0.000	0.000	0.000
27	A	30	LEU	0	0.045	0.013	12.643	-1.253	-1.253	0.000	0.000	0.000	0.000
28	A	31	GLN	0	0.032	0.015	16.103	-1.694	-1.694	0.000	0.000	0.000	0.000
29	A	32	ALA	0	0.023	0.013	14.515	-0.968	-0.968	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.007	0.008	14.562	-0.985	-0.985	0.000	0.000	0.000	0.000
31	A	34	ALA	0	0.017	0.023	17.715	-0.926	-0.926	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.855	0.912	19.733	-13.799	-13.799	0.000	0.000	0.000	0.000
33	A	36	THR	0	0.007	-0.011	18.569	-0.629	-0.629	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.035	-0.021	21.257	-0.596	-0.596	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.025	0.029	23.442	-0.632	-0.632	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.810	-0.875	23.411	12.080	12.080	0.000	0.000	0.000	0.000
37	A	40	SER	0	-0.066	-0.044	24.099	-0.501	-0.501	0.000	0.000	0.000	0.000
38	A	41	THR	0	-0.044	-0.046	26.804	-0.449	-0.449	0.000	0.000	0.000	0.000
39	A	42	GLN	0	0.066	0.018	29.199	-0.494	-0.494	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.008	0.018	29.579	-0.423	-0.423	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.929	0.949	29.462	-10.430	-10.430	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.038	0.031	33.062	-0.336	-0.336	0.000	0.000	0.000	0.000
43	A	46	THR	0	0.007	-0.004	34.178	-0.343	-0.343	0.000	0.000	0.000	0.000
44	A	47	GLN	0	-0.079	-0.050	34.015	-0.490	-0.490	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.056	-0.041	36.760	-0.271	-0.271	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.036	0.036	38.971	-0.187	-0.187	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.944	0.976	37.952	-8.215	-8.215	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.806	0.931	39.192	-8.101	-8.101	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.017	-0.007	42.013	-0.171	-0.171	0.000	0.000	0.000	0.000
50	A	53	GLN	0	0.024	0.007	44.194	-0.134	-0.134	0.000	0.000	0.000	0.000
51	A	54	SER	0	0.014	-0.008	45.627	-0.162	-0.162	0.000	0.000	0.000	0.000
52	A	55	ILE	0	-0.062	-0.021	45.689	-0.145	-0.145	0.000	0.000	0.000	0.000
53	A	56	ILE	0	-0.051	-0.023	48.636	-0.175	-0.175	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.922	-0.956	50.859	6.016	6.016	0.000	0.000	0.000	0.000
55	A	58	GLY	0	-0.051	-0.021	51.731	-0.121	-0.121	0.000	0.000	0.000	0.000
56	A	59	GLY	0	-0.016	0.005	53.307	-0.123	-0.123	0.000	0.000	0.000	0.000
57	A	60	VAL	0	-0.041	-0.027	51.891	0.053	0.053	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.804	-0.867	55.249	5.667	5.667	0.000	0.000	0.000	0.000
59	A	62	PRO	0	0.038	-0.002	56.165	0.100	0.100	0.000	0.000	0.000	0.000
60	A	63	ARG	1	0.881	0.948	53.290	-5.854	-5.854	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.017	-0.062	52.359	0.153	0.153	0.000	0.000	0.000	0.000
62	A	65	LYS	1	0.857	0.928	51.567	-5.658	-5.658	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.017	-0.003	52.146	0.066	0.066	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.050	0.031	49.351	0.087	0.087	0.000	0.000	0.000	0.000
65	A	68	TYR	0	0.036	-0.014	46.448	0.216	0.216	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.894	0.934	47.214	-6.051	-6.051	0.000	0.000	0.000	0.000
67	A	70	SER	0	-0.002	0.004	47.700	0.041	0.041	0.000	0.000	0.000	0.000
68	A	71	CYS	0	-0.046	-0.003	41.284	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	72	VAL	0	-0.016	-0.006	43.129	0.200	0.200	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.843	-0.910	43.670	6.689	6.689	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.867	-0.950	41.675	7.621	7.621	0.000	0.000	0.000	0.000
72	A	75	TYR	0	-0.078	-0.065	36.404	0.397	0.397	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.865	-0.945	38.906	7.345	7.345	0.000	0.000	0.000	0.000
74	A	77	SER	0	0.001	0.017	39.795	0.184	0.184	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.015	0.008	36.070	0.215	0.215	0.000	0.000	0.000	0.000
76	A	79	ILE	0	-0.030	-0.019	34.962	0.314	0.314	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.034	0.031	34.795	0.234	0.234	0.000	0.000	0.000	0.000
78	A	81	ASN	0	0.016	-0.006	34.756	0.311	0.311	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.032	-0.027	29.927	0.384	0.384	0.000	0.000	0.000	0.000
80	A	83	GLH	0	-0.102	-0.080	30.078	0.530	0.530	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.753	-0.874	30.797	8.960	8.960	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.024	-0.015	28.613	0.258	0.258	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.028	-0.017	24.031	0.661	0.661	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.865	-0.894	26.427	9.919	9.919	0.000	0.000	0.000	0.000
85	A	88	HIS	0	-0.061	-0.034	27.770	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.033	-0.020	20.947	0.414	0.414	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.036	-0.013	23.105	0.600	0.600	0.000	0.000	0.000	0.000
88	A	91	SER	0	-0.025	-0.015	23.986	0.164	0.164	0.000	0.000	0.000	0.000
89	A	92	GLY	0	-0.032	-0.013	22.914	0.000	0.000	0.000	0.000	0.000	0.000
90	A	93	ASP	-1	-0.789	-0.878	23.739	10.723	10.723	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.022	-0.022	25.195	-0.130	-0.130	0.000	0.000	0.000	0.000
92	A	95	MET	0	-0.070	-0.021	25.877	-0.156	-0.156	0.000	0.000	0.000	0.000
93	A	96	GLY	0	0.045	0.012	29.621	-0.267	-0.267	0.000	0.000	0.000	0.000
94	A	97	MET	0	-0.005	0.009	23.553	0.001	0.001	0.000	0.000	0.000	0.000
95	A	98	ASN	0	-0.056	-0.021	28.052	-0.440	-0.440	0.000	0.000	0.000	0.000
96	A	99	MET	0	0.030	0.025	29.863	-0.278	-0.278	0.000	0.000	0.000	0.000
97	A	100	LYS	1	0.827	0.914	31.856	-9.072	-9.072	0.000	0.000	0.000	0.000
98	A	101	VAL	0	-0.014	-0.018	27.842	-0.140	-0.140	0.000	0.000	0.000	0.000
99	A	102	SER	0	-0.036	-0.023	31.296	-0.079	-0.079	0.000	0.000	0.000	0.000
100	A	103	ALA	0	0.060	0.040	33.815	-0.162	-0.162	0.000	0.000	0.000	0.000
101	A	104	ALA	0	-0.017	-0.008	33.085	-0.211	-0.211	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.067	-0.032	31.617	-0.110	-0.110	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.865	-0.948	34.817	8.411	8.411	0.000	0.000	0.000	0.000
104	A	107	GLY	0	0.072	0.057	38.351	-0.241	-0.241	0.000	0.000	0.000	0.000
105	A	108	ALA	0	-0.058	-0.039	36.261	-0.174	-0.174	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.812	-0.914	38.285	8.220	8.220	0.000	0.000	0.000	0.000
107	A	110	THR	0	-0.027	0.000	39.704	-0.230	-0.230	0.000	0.000	0.000	0.000
108	A	112	LEU	0	-0.021	-0.035	37.905	-0.119	-0.119	0.000	0.000	0.000	0.000
109	A	113	ASP	-1	-0.835	-0.917	42.347	7.002	7.002	0.000	0.000	0.000	0.000
110	A	114	ASP	-1	-0.851	-0.910	45.325	6.524	6.524	0.000	0.000	0.000	0.000
111	A	115	VAL	0	-0.043	-0.025	43.880	-0.168	-0.168	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.742	0.865	44.173	-7.224	-7.224	0.000	0.000	0.000	0.000
113	A	117	ARG	1	0.957	0.987	46.159	-6.156	-6.156	0.000	0.000	0.000	0.000
114	A	118	LEU	0	0.000	0.019	49.250	-0.219	-0.219	0.000	0.000	0.000	0.000
115	A	119	ARG	1	0.894	0.944	50.842	-5.932	-5.932	0.000	0.000	0.000	0.000
116	A	120	SER	0	-0.003	-0.015	50.539	0.027	0.027	0.000	0.000	0.000	0.000
117	A	121	VAL	0	0.030	0.026	45.529	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.723	-0.873	43.393	7.366	7.366	0.000	0.000	0.000	0.000
119	A	123	SER	0	0.016	-0.002	41.868	0.103	0.103	0.000	0.000	0.000	0.000
120	A	124	SER	0	0.024	0.030	39.525	0.306	0.306	0.000	0.000	0.000	0.000
121	A	125	VAL	0	0.028	0.024	39.038	0.258	0.258	0.000	0.000	0.000	0.000
122	A	126	VAL	0	0.019	0.037	39.432	0.227	0.227	0.000	0.000	0.000	0.000
123	A	127	ASN	0	-0.027	-0.029	36.399	0.124	0.124	0.000	0.000	0.000	0.000
124	A	128	ASN	0	-0.022	0.001	34.457	0.589	0.589	0.000	0.000	0.000	0.000
125	A	129	SER	0	0.096	0.048	34.500	0.245	0.245	0.000	0.000	0.000	0.000
126	A	130	LYS	1	0.957	0.974	35.121	-8.329	-8.329	0.000	0.000	0.000	0.000
127	A	131	THR	0	-0.071	-0.046	29.929	0.300	0.300	0.000	0.000	0.000	0.000
128	A	132	ILE	0	0.024	0.009	30.349	0.427	0.427	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.819	0.912	31.237	-8.523	-8.523	0.000	0.000	0.000	0.000
130	A	134	ASN	0	-0.013	-0.005	28.322	0.058	0.058	0.000	0.000	0.000	0.000
131	A	135	LEU	0	-0.033	-0.010	25.564	0.411	0.411	0.000	0.000	0.000	0.000
132	A	136	CYS	0	0.014	0.011	26.579	0.371	0.371	0.000	0.000	0.000	0.000
133	A	137	GLY	0	0.047	0.022	28.031	0.163	0.163	0.000	0.000	0.000	0.000
134	A	138	ILE	0	-0.025	-0.017	21.677	0.321	0.321	0.000	0.000	0.000	0.000
135	A	139	ALA	0	0.029	0.008	23.368	0.528	0.528	0.000	0.000	0.000	0.000
136	A	140	LEU	0	-0.002	0.009	24.946	0.236	0.236	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.006	0.003	21.366	0.136	0.136	0.000	0.000	0.000	0.000
138	A	142	ILE	0	0.015	-0.005	19.292	0.291	0.291	0.000	0.000	0.000	0.000
139	A	143	SER	0	-0.030	-0.015	21.535	0.125	0.125	0.000	0.000	0.000	0.000
140	A	144	ASN	0	0.011	-0.017	24.289	-0.294	-0.294	0.000	0.000	0.000	0.000
141	A	145	MET	0	-0.067	-0.017	16.655	0.136	0.136	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.029	0.008	19.872	0.777	0.777	0.000	0.000	0.000	0.000
143	A	147	PRO	0	-0.049	-0.028	19.278	-0.491	-0.491	0.000	0.000	0.000	0.000
144	A	148	ARG	1	0.871	0.934	21.978	-12.903	-12.903	0.000	0.000	0.000	0.000
145	A	149	ASN	0	-0.001	0.013	25.159	0.148	0.148	0.000	0.000	0.000	0.000

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