FMO DATABASE

FMODB ID: 82Q2Y

Calculation Name: 3BT3-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: 3BT3

Chain ID: A

ChEMBL ID:
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UniProt ID: A9KJQ6

Base Structure: X-ray

Registration Date: 2023-03-14

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	OptHSide
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	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1126321.131981
FMO2-HF: Nuclear repulsion	1073489.278076
FMO2-HF: Total energy	-52831.853905
FMO2-MP2: Total energy	-52984.615431

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:134:GLU)

Summations of interaction energy for fragment #1(A:134: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.
76.902	83.241	6.77	-4.221	-8.887	-0.021

Interaction energy analysis for fragmet #1(A:134:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.912 / q_NPA : -0.945

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	136	GLY	0	-0.003	0.011	3.771	-4.560	-2.302	-0.020	-1.074	-1.162	0.003
4	A	137	TYR	0	-0.005	-0.001	2.679	-7.646	-5.937	6.172	-1.989	-5.893	-0.018
5	A	138	VAL	0	0.009	0.004	2.785	7.717	9.759	0.616	-1.047	-1.611	-0.006
6	A	139	VAL	0	0.020	0.011	3.906	-6.915	-6.585	0.002	-0.111	-0.221	0.000
7	A	140	ARG	1	0.913	0.955	6.076	-29.175	-29.175	0.000	0.000	0.000	0.000
8	A	141	GLU	-1	-0.803	-0.902	9.425	18.764	18.764	0.000	0.000	0.000	0.000
9	A	142	ASN	0	-0.075	-0.058	9.904	0.726	0.726	0.000	0.000	0.000	0.000
10	A	143	GLY	0	0.043	0.049	12.037	-0.237	-0.237	0.000	0.000	0.000	0.000
11	A	144	PRO	0	-0.001	0.000	15.738	0.346	0.346	0.000	0.000	0.000	0.000
12	A	145	VAL	0	0.006	0.003	16.786	-0.562	-0.562	0.000	0.000	0.000	0.000
13	A	146	TYR	0	-0.024	-0.029	19.417	-0.221	-0.221	0.000	0.000	0.000	0.000
14	A	147	PHE	0	-0.037	-0.014	20.936	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	148	THR	0	0.012	-0.018	25.683	-0.366	-0.366	0.000	0.000	0.000	0.000
16	A	149	LYS	1	0.860	0.915	29.249	-9.285	-9.285	0.000	0.000	0.000	0.000
17	A	150	ASP	-1	-0.864	-0.937	32.370	8.569	8.569	0.000	0.000	0.000	0.000
18	A	151	MET	0	-0.005	0.025	27.834	0.095	0.095	0.000	0.000	0.000	0.000
19	A	152	ASP	-1	-0.708	-0.836	31.327	9.043	9.043	0.000	0.000	0.000	0.000
20	A	153	LYS	1	0.859	0.942	34.152	-9.144	-9.144	0.000	0.000	0.000	0.000
21	A	154	THR	0	-0.048	-0.041	28.906	-0.070	-0.070	0.000	0.000	0.000	0.000
22	A	155	VAL	0	0.001	-0.012	29.339	0.185	0.185	0.000	0.000	0.000	0.000
23	A	156	LYS	1	0.923	0.967	31.615	-8.666	-8.666	0.000	0.000	0.000	0.000
24	A	157	TRP	0	0.030	0.026	30.054	0.041	0.041	0.000	0.000	0.000	0.000
25	A	158	PHE	0	-0.016	-0.024	26.456	0.040	0.040	0.000	0.000	0.000	0.000
26	A	159	GLU	-1	-0.914	-0.951	31.399	9.607	9.607	0.000	0.000	0.000	0.000
27	A	160	GLU	-1	-0.982	-1.005	33.578	8.106	8.106	0.000	0.000	0.000	0.000
28	A	161	ILE	0	-0.062	-0.024	34.618	-0.150	-0.150	0.000	0.000	0.000	0.000
29	A	162	LEU	0	-0.049	-0.038	28.919	0.010	0.010	0.000	0.000	0.000	0.000
30	A	163	GLY	0	-0.022	0.006	31.754	0.142	0.142	0.000	0.000	0.000	0.000
31	A	164	TRP	0	-0.075	-0.038	23.422	0.448	0.448	0.000	0.000	0.000	0.000
32	A	165	SER	0	0.032	0.014	28.496	-0.553	-0.553	0.000	0.000	0.000	0.000
33	A	166	GLY	0	-0.006	-0.017	28.015	0.512	0.512	0.000	0.000	0.000	0.000
34	A	167	ASP	-1	-0.934	-0.958	27.820	10.279	10.279	0.000	0.000	0.000	0.000
35	A	168	ILE	0	-0.080	-0.033	27.649	0.433	0.433	0.000	0.000	0.000	0.000
36	A	169	VAL	0	0.027	0.010	24.895	-0.212	-0.212	0.000	0.000	0.000	0.000
37	A	170	ALA	0	-0.026	-0.014	27.525	-0.187	-0.187	0.000	0.000	0.000	0.000
38	A	171	ARG	1	0.776	0.864	29.296	-8.951	-8.951	0.000	0.000	0.000	0.000
39	A	172	ASP	-1	-0.723	-0.835	32.197	9.103	9.103	0.000	0.000	0.000	0.000
40	A	173	ASP	-1	-0.983	-1.004	33.613	8.295	8.295	0.000	0.000	0.000	0.000
41	A	174	GLU	-1	-0.994	-0.992	36.765	7.735	7.735	0.000	0.000	0.000	0.000
42	A	175	GLY	0	-0.036	-0.004	36.853	-0.158	-0.158	0.000	0.000	0.000	0.000
43	A	176	PHE	0	-0.024	-0.012	33.860	0.094	0.094	0.000	0.000	0.000	0.000
44	A	177	GLY	0	-0.008	-0.003	30.746	0.108	0.108	0.000	0.000	0.000	0.000
45	A	178	ASP	-1	-0.879	-0.959	27.344	10.372	10.372	0.000	0.000	0.000	0.000
46	A	179	TYR	0	-0.044	-0.058	20.088	0.374	0.374	0.000	0.000	0.000	0.000
47	A	180	GLY	0	0.042	0.014	24.528	-0.523	-0.523	0.000	0.000	0.000	0.000
48	A	181	CYS	0	-0.083	-0.009	22.491	0.659	0.659	0.000	0.000	0.000	0.000
49	A	182	VAL	0	0.057	0.029	24.072	-0.526	-0.526	0.000	0.000	0.000	0.000
50	A	183	PHE	0	0.000	-0.025	22.810	0.854	0.854	0.000	0.000	0.000	0.000
51	A	184	ASP	-1	-0.818	-0.893	23.105	13.178	13.178	0.000	0.000	0.000	0.000
52	A	185	TYR	0	-0.015	0.002	20.811	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	186	PRO	0	0.059	0.016	26.672	-0.047	-0.047	0.000	0.000	0.000	0.000
54	A	187	SER	0	0.065	0.014	27.371	0.359	0.359	0.000	0.000	0.000	0.000
55	A	188	GLU	-1	-0.988	-0.988	27.681	10.387	10.387	0.000	0.000	0.000	0.000
56	A	189	VAL	0	-0.064	-0.029	23.227	0.226	0.226	0.000	0.000	0.000	0.000
57	A	190	ALA	0	0.073	0.024	22.086	0.072	0.072	0.000	0.000	0.000	0.000
58	A	191	VAL	0	-0.046	-0.005	22.762	0.260	0.260	0.000	0.000	0.000	0.000
59	A	192	ALA	0	-0.081	-0.054	24.278	-0.096	-0.096	0.000	0.000	0.000	0.000
60	A	193	HIS	-1	-1.028	-0.996	18.068	16.162	16.162	0.000	0.000	0.000	0.000
61	A	194	LEU	0	-0.008	-0.041	18.956	0.020	0.020	0.000	0.000	0.000	0.000
62	A	195	THR	0	0.097	0.047	14.685	-0.255	-0.255	0.000	0.000	0.000	0.000
63	A	196	PRO	0	-0.162	-0.111	14.069	1.450	1.450	0.000	0.000	0.000	0.000
64	A	197	PHE	0	0.096	0.119	15.954	-0.831	-0.831	0.000	0.000	0.000	0.000
65	A	198	ARG	1	0.801	0.897	15.940	-13.872	-13.872	0.000	0.000	0.000	0.000
66	A	199	GLY	0	0.057	0.045	18.005	-0.477	-0.477	0.000	0.000	0.000	0.000
67	A	200	PHE	0	-0.070	-0.038	19.466	0.826	0.826	0.000	0.000	0.000	0.000
68	A	201	HIS	0	0.022	0.024	16.165	-1.237	-1.237	0.000	0.000	0.000	0.000
69	A	202	LEU	0	-0.041	-0.029	20.882	-0.084	-0.084	0.000	0.000	0.000	0.000
70	A	203	PHE	0	0.032	0.002	18.826	0.054	0.054	0.000	0.000	0.000	0.000
71	A	204	LYS	1	0.859	0.914	24.583	-10.155	-10.155	0.000	0.000	0.000	0.000
72	A	205	GLY	0	-0.042	-0.029	26.897	0.264	0.264	0.000	0.000	0.000	0.000
73	A	206	GLU	-1	-0.924	-0.960	28.363	9.378	9.378	0.000	0.000	0.000	0.000
74	A	207	PRO	0	0.037	0.033	27.782	0.414	0.414	0.000	0.000	0.000	0.000
75	A	208	ILE	0	-0.013	-0.005	22.846	-0.070	-0.070	0.000	0.000	0.000	0.000
76	A	209	LYS	1	0.962	0.986	27.063	-10.246	-10.246	0.000	0.000	0.000	0.000
77	A	210	GLY	0	0.033	0.014	27.533	0.209	0.209	0.000	0.000	0.000	0.000
78	A	211	VAL	0	-0.045	-0.032	23.134	-0.113	-0.113	0.000	0.000	0.000	0.000
79	A	212	ALA	0	0.006	0.007	22.960	0.397	0.397	0.000	0.000	0.000	0.000
80	A	213	GLY	0	0.040	0.019	21.486	0.587	0.587	0.000	0.000	0.000	0.000
81	A	214	PHE	0	-0.064	-0.031	19.110	-0.635	-0.635	0.000	0.000	0.000	0.000
82	A	215	MET	0	-0.001	0.012	20.166	0.822	0.822	0.000	0.000	0.000	0.000
83	A	216	MET	0	-0.002	0.008	20.262	-0.546	-0.546	0.000	0.000	0.000	0.000
84	A	217	ILE	0	-0.036	-0.027	22.884	0.169	0.169	0.000	0.000	0.000	0.000
85	A	218	GLU	-1	-0.940	-0.969	25.738	11.478	11.478	0.000	0.000	0.000	0.000
86	A	219	GLY	0	-0.001	0.007	28.437	-0.177	-0.177	0.000	0.000	0.000	0.000
87	A	220	ILE	0	-0.012	-0.027	29.694	-0.143	-0.143	0.000	0.000	0.000	0.000
88	A	221	ASP	-1	-0.811	-0.885	32.177	8.856	8.856	0.000	0.000	0.000	0.000
89	A	222	ALA	0	-0.029	-0.013	34.292	-0.223	-0.223	0.000	0.000	0.000	0.000
90	A	223	LEU	0	0.040	0.028	29.748	-0.154	-0.154	0.000	0.000	0.000	0.000
91	A	224	HIS	0	0.044	0.021	33.725	-0.360	-0.360	0.000	0.000	0.000	0.000
92	A	225	LYS	1	0.848	0.908	36.104	-7.844	-7.844	0.000	0.000	0.000	0.000
93	A	226	TYR	0	0.009	0.020	35.226	-0.266	-0.266	0.000	0.000	0.000	0.000
94	A	227	VAL	0	0.025	0.015	33.926	-0.123	-0.123	0.000	0.000	0.000	0.000
95	A	228	LYS	1	0.855	0.931	37.013	-8.226	-8.226	0.000	0.000	0.000	0.000
96	A	229	GLU	-1	-0.874	-0.928	40.426	7.365	7.365	0.000	0.000	0.000	0.000
97	A	230	ASN	0	-0.128	-0.059	38.383	-0.298	-0.298	0.000	0.000	0.000	0.000
98	A	231	GLY	0	-0.010	0.003	40.820	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	232	TRP	0	-0.049	-0.013	35.465	-0.151	-0.151	0.000	0.000	0.000	0.000
100	A	233	ASP	-1	-0.813	-0.946	39.741	7.557	7.557	0.000	0.000	0.000	0.000
101	A	234	GLN	0	-0.127	-0.042	37.113	0.075	0.075	0.000	0.000	0.000	0.000
102	A	235	ILE	0	-0.014	-0.007	33.928	0.341	0.341	0.000	0.000	0.000	0.000
103	A	236	SER	0	-0.026	-0.002	34.162	-0.127	-0.127	0.000	0.000	0.000	0.000
104	A	237	ASP	-1	-0.895	-0.956	36.137	8.147	8.147	0.000	0.000	0.000	0.000
105	A	238	ILE	0	-0.027	-0.017	33.469	0.263	0.263	0.000	0.000	0.000	0.000
106	A	239	TYR	0	-0.052	-0.020	30.483	-0.272	-0.272	0.000	0.000	0.000	0.000
107	A	240	THR	0	-0.003	-0.018	32.540	0.321	0.321	0.000	0.000	0.000	0.000
108	A	241	GLN	0	-0.025	-0.023	28.092	-0.305	-0.305	0.000	0.000	0.000	0.000
109	A	242	PRO	0	-0.018	-0.025	29.578	0.004	0.004	0.000	0.000	0.000	0.000
110	A	243	TRP	0	-0.076	-0.038	23.926	0.050	0.050	0.000	0.000	0.000	0.000
111	A	244	GLY	0	0.024	0.027	26.145	0.395	0.395	0.000	0.000	0.000	0.000
112	A	245	ALA	0	0.002	0.000	26.453	0.192	0.192	0.000	0.000	0.000	0.000
113	A	246	ARG	1	0.760	0.858	28.604	-9.748	-9.748	0.000	0.000	0.000	0.000
114	A	247	GLU	-1	-0.738	-0.843	27.395	12.198	12.198	0.000	0.000	0.000	0.000
115	A	248	CYS	0	-0.018	0.011	29.937	-0.464	-0.464	0.000	0.000	0.000	0.000
116	A	249	SER	0	-0.031	-0.014	29.777	0.393	0.393	0.000	0.000	0.000	0.000
117	A	250	ILE	0	0.040	0.015	30.232	-0.396	-0.396	0.000	0.000	0.000	0.000
118	A	251	THR	0	0.007	0.010	30.759	0.438	0.438	0.000	0.000	0.000	0.000
119	A	252	THR	0	0.031	0.004	29.149	-0.315	-0.315	0.000	0.000	0.000	0.000
120	A	253	THR	0	-0.006	0.011	32.520	-0.246	-0.246	0.000	0.000	0.000	0.000
121	A	254	ASP	-1	-0.799	-0.872	30.743	9.854	9.854	0.000	0.000	0.000	0.000
122	A	255	GLY	0	-0.019	-0.003	32.675	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	256	CYS	0	-0.095	-0.030	27.383	0.090	0.090	0.000	0.000	0.000	0.000
124	A	257	ILE	0	0.004	0.002	28.140	-0.228	-0.228	0.000	0.000	0.000	0.000
125	A	258	LEU	0	0.008	0.013	25.194	0.649	0.649	0.000	0.000	0.000	0.000
126	A	259	ARG	1	0.802	0.859	23.706	-13.146	-13.146	0.000	0.000	0.000	0.000
127	A	260	PHE	0	0.046	0.020	25.076	0.569	0.569	0.000	0.000	0.000	0.000
128	A	261	PHE	0	0.002	-0.020	20.725	-0.401	-0.401	0.000	0.000	0.000	0.000
129	A	262	GLU	-1	-0.724	-0.839	26.027	10.685	10.685	0.000	0.000	0.000	0.000
130	A	263	SER	0	-0.013	-0.005	25.307	-0.140	-0.140	0.000	0.000	0.000	0.000
131	A	264	ILE	0	-0.028	-0.011	27.348	-0.327	-0.327	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:134:GLU)