FMO DATABASE

FMODB ID: N1L1Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1127012.688401
FMO2-HF: Nuclear repulsion	1074179.591338
FMO2-HF: Total energy	-52833.097063
FMO2-MP2: Total energy	-52985.786577

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.
59.58	71.626	7.164	-7.477	-11.732	0.023

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 : -0.854 / q_NPA : -0.920

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	-0.017	0.002	3.843	-2.916	-0.778	-0.012	-1.094	-1.032	0.003
4	A	137	TYR	0	0.008	0.008	2.612	-7.295	-4.925	4.469	-1.685	-5.154	-0.015
5	A	138	VAL	0	-0.008	-0.007	2.704	0.055	4.242	2.106	-2.988	-3.304	0.011
6	A	139	VAL	0	0.026	0.023	2.667	-17.614	-14.350	0.602	-1.696	-2.170	0.024
7	A	140	ARG	1	0.873	0.929	4.697	-36.029	-35.942	-0.001	-0.014	-0.072	0.000
8	A	141	GLU	-1	-0.741	-0.865	8.306	19.952	19.952	0.000	0.000	0.000	0.000
9	A	142	ASN	0	-0.058	-0.050	8.845	2.044	2.044	0.000	0.000	0.000	0.000
10	A	143	GLY	0	0.041	0.045	10.933	-0.584	-0.584	0.000	0.000	0.000	0.000
11	A	144	PRO	0	-0.010	0.000	14.724	0.374	0.374	0.000	0.000	0.000	0.000
12	A	145	VAL	0	0.004	0.007	16.517	-0.493	-0.493	0.000	0.000	0.000	0.000
13	A	146	TYR	0	-0.032	-0.041	19.093	-0.256	-0.256	0.000	0.000	0.000	0.000
14	A	147	PHE	0	-0.019	-0.004	20.603	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	148	THR	0	0.001	-0.010	25.592	-0.357	-0.357	0.000	0.000	0.000	0.000
16	A	149	LYS	1	0.879	0.922	29.284	-9.447	-9.447	0.000	0.000	0.000	0.000
17	A	150	ASP	-1	-0.838	-0.922	32.437	8.780	8.780	0.000	0.000	0.000	0.000
18	A	151	MET	0	0.006	0.016	27.447	0.115	0.115	0.000	0.000	0.000	0.000
19	A	152	ASP	-1	-0.745	-0.850	30.887	9.334	9.334	0.000	0.000	0.000	0.000
20	A	153	LYS	1	0.846	0.925	33.572	-9.386	-9.386	0.000	0.000	0.000	0.000
21	A	154	THR	0	-0.059	-0.046	28.158	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	155	VAL	0	-0.012	-0.008	28.464	0.185	0.185	0.000	0.000	0.000	0.000
23	A	156	LYS	1	0.938	0.970	30.553	-8.935	-8.935	0.000	0.000	0.000	0.000
24	A	157	TRP	0	0.034	0.013	29.072	0.049	0.049	0.000	0.000	0.000	0.000
25	A	158	PHE	0	-0.004	-0.017	25.648	0.084	0.084	0.000	0.000	0.000	0.000
26	A	159	GLU	-1	-0.902	-0.954	30.387	9.771	9.771	0.000	0.000	0.000	0.000
27	A	160	GLU	-1	-0.976	-0.991	32.442	8.360	8.360	0.000	0.000	0.000	0.000
28	A	161	ILE	0	-0.052	-0.029	33.841	-0.140	-0.140	0.000	0.000	0.000	0.000
29	A	162	LEU	0	-0.051	-0.037	28.042	0.052	0.052	0.000	0.000	0.000	0.000
30	A	163	GLY	0	-0.017	0.010	30.683	0.182	0.182	0.000	0.000	0.000	0.000
31	A	164	TRP	0	-0.080	-0.038	22.613	0.474	0.474	0.000	0.000	0.000	0.000
32	A	165	SER	0	0.031	0.001	27.155	-0.608	-0.608	0.000	0.000	0.000	0.000
33	A	166	GLY	0	-0.005	-0.024	26.670	0.485	0.485	0.000	0.000	0.000	0.000
34	A	167	ASP	-1	-0.900	-0.936	26.476	10.818	10.818	0.000	0.000	0.000	0.000
35	A	168	ILE	0	-0.107	-0.056	27.099	0.377	0.377	0.000	0.000	0.000	0.000
36	A	169	VAL	0	0.035	0.022	24.289	-0.299	-0.299	0.000	0.000	0.000	0.000
37	A	170	ALA	0	-0.031	-0.015	26.813	-0.178	-0.178	0.000	0.000	0.000	0.000
38	A	171	ARG	1	0.794	0.870	28.568	-9.320	-9.320	0.000	0.000	0.000	0.000
39	A	172	ASP	-1	-0.727	-0.837	31.526	9.257	9.257	0.000	0.000	0.000	0.000
40	A	173	ASP	-1	-0.976	-0.999	33.446	8.447	8.447	0.000	0.000	0.000	0.000
41	A	174	GLU	-1	-0.988	-0.987	36.721	7.859	7.859	0.000	0.000	0.000	0.000
42	A	175	GLY	0	-0.018	0.000	36.363	-0.197	-0.197	0.000	0.000	0.000	0.000
43	A	176	PHE	0	-0.046	-0.020	33.645	0.147	0.147	0.000	0.000	0.000	0.000
44	A	177	GLY	0	0.002	-0.001	30.180	0.131	0.131	0.000	0.000	0.000	0.000
45	A	178	ASP	-1	-0.862	-0.933	27.003	10.596	10.596	0.000	0.000	0.000	0.000
46	A	179	TYR	0	-0.028	-0.046	19.564	0.358	0.358	0.000	0.000	0.000	0.000
47	A	180	GLY	0	0.020	0.011	23.971	-0.574	-0.574	0.000	0.000	0.000	0.000
48	A	181	CYS	0	-0.075	-0.013	21.693	0.692	0.692	0.000	0.000	0.000	0.000
49	A	182	VAL	0	0.065	0.030	23.204	-0.626	-0.626	0.000	0.000	0.000	0.000
50	A	183	PHE	0	-0.020	-0.030	21.902	0.866	0.866	0.000	0.000	0.000	0.000
51	A	184	ASP	-1	-0.809	-0.884	21.943	13.884	13.884	0.000	0.000	0.000	0.000
52	A	185	TYR	0	-0.008	0.000	20.006	0.007	0.007	0.000	0.000	0.000	0.000
53	A	186	PRO	0	0.047	0.028	25.947	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	187	SER	0	0.055	0.012	26.761	0.411	0.411	0.000	0.000	0.000	0.000
55	A	188	GLU	-1	-0.920	-0.960	27.126	10.747	10.747	0.000	0.000	0.000	0.000
56	A	189	VAL	0	-0.074	-0.032	22.234	0.324	0.324	0.000	0.000	0.000	0.000
57	A	190	ALA	0	0.029	0.012	21.075	0.041	0.041	0.000	0.000	0.000	0.000
58	A	191	VAL	0	-0.037	-0.009	21.929	0.215	0.215	0.000	0.000	0.000	0.000
59	A	192	ALA	0	-0.056	-0.017	24.042	-0.094	-0.094	0.000	0.000	0.000	0.000
60	A	193	HIS	-1	-0.851	-0.916	16.743	17.174	17.174	0.000	0.000	0.000	0.000
61	A	194	LEU	0	-0.049	-0.021	17.754	0.224	0.224	0.000	0.000	0.000	0.000
62	A	195	THR	0	-0.028	-0.040	14.767	-0.168	-0.168	0.000	0.000	0.000	0.000
63	A	196	PRO	0	-0.156	-0.096	12.706	1.688	1.688	0.000	0.000	0.000	0.000
64	A	197	PHE	0	0.031	0.047	14.966	-0.826	-0.826	0.000	0.000	0.000	0.000
65	A	198	ARG	1	0.782	0.870	14.835	-14.321	-14.321	0.000	0.000	0.000	0.000
66	A	199	GLY	0	0.042	0.036	17.018	-0.393	-0.393	0.000	0.000	0.000	0.000
67	A	200	PHE	0	-0.060	-0.032	18.496	0.924	0.924	0.000	0.000	0.000	0.000
68	A	201	HIS	0	0.040	0.030	15.499	-1.466	-1.466	0.000	0.000	0.000	0.000
69	A	202	LEU	0	-0.049	-0.025	20.224	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	203	PHE	0	0.026	-0.005	18.648	0.159	0.159	0.000	0.000	0.000	0.000
71	A	204	LYS	1	0.801	0.874	24.549	-10.433	-10.433	0.000	0.000	0.000	0.000
72	A	205	GLY	0	-0.047	-0.033	26.606	0.334	0.334	0.000	0.000	0.000	0.000
73	A	206	GLU	-1	-0.879	-0.930	27.976	9.491	9.491	0.000	0.000	0.000	0.000
74	A	207	PRO	0	0.031	0.024	27.566	0.435	0.435	0.000	0.000	0.000	0.000
75	A	208	ILE	0	0.013	-0.002	22.538	-0.124	-0.124	0.000	0.000	0.000	0.000
76	A	209	LYS	1	0.877	0.940	26.630	-10.392	-10.392	0.000	0.000	0.000	0.000
77	A	210	GLY	0	0.022	0.000	27.050	-0.062	-0.062	0.000	0.000	0.000	0.000
78	A	211	VAL	0	-0.046	-0.019	23.021	-0.119	-0.119	0.000	0.000	0.000	0.000
79	A	212	ALA	0	0.007	0.016	22.908	0.529	0.529	0.000	0.000	0.000	0.000
80	A	213	GLY	0	0.036	0.012	20.806	0.704	0.704	0.000	0.000	0.000	0.000
81	A	214	PHE	0	-0.062	-0.032	19.414	-0.787	-0.787	0.000	0.000	0.000	0.000
82	A	215	MET	0	-0.011	0.013	19.850	0.908	0.908	0.000	0.000	0.000	0.000
83	A	216	MET	0	-0.014	0.001	20.291	-0.610	-0.610	0.000	0.000	0.000	0.000
84	A	217	ILE	0	-0.028	-0.021	22.235	0.270	0.270	0.000	0.000	0.000	0.000
85	A	218	GLU	-1	-0.937	-0.972	25.004	11.566	11.566	0.000	0.000	0.000	0.000
86	A	219	GLY	0	0.009	0.013	27.962	-0.160	-0.160	0.000	0.000	0.000	0.000
87	A	220	ILE	0	-0.015	-0.026	28.978	-0.187	-0.187	0.000	0.000	0.000	0.000
88	A	221	ASP	-1	-0.804	-0.889	31.533	9.040	9.040	0.000	0.000	0.000	0.000
89	A	222	ALA	0	-0.031	-0.012	33.696	-0.249	-0.249	0.000	0.000	0.000	0.000
90	A	223	LEU	0	0.043	0.038	28.971	-0.126	-0.126	0.000	0.000	0.000	0.000
91	A	224	HIS	0	0.029	0.021	32.979	-0.374	-0.374	0.000	0.000	0.000	0.000
92	A	225	LYS	1	0.775	0.865	35.453	-7.983	-7.983	0.000	0.000	0.000	0.000
93	A	226	TYR	0	0.008	0.015	34.603	-0.249	-0.249	0.000	0.000	0.000	0.000
94	A	227	VAL	0	0.008	0.013	33.110	-0.128	-0.128	0.000	0.000	0.000	0.000
95	A	228	LYS	1	0.839	0.925	36.253	-8.417	-8.417	0.000	0.000	0.000	0.000
96	A	229	GLU	-1	-0.851	-0.910	39.781	7.534	7.534	0.000	0.000	0.000	0.000
97	A	230	ASN	0	-0.094	-0.041	37.825	-0.284	-0.284	0.000	0.000	0.000	0.000
98	A	231	GLY	0	-0.008	0.005	40.056	0.002	0.002	0.000	0.000	0.000	0.000
99	A	232	TRP	0	-0.050	-0.021	34.614	-0.160	-0.160	0.000	0.000	0.000	0.000
100	A	233	ASP	-1	-0.804	-0.939	38.518	7.760	7.760	0.000	0.000	0.000	0.000
101	A	234	GLN	0	-0.116	-0.035	36.333	0.077	0.077	0.000	0.000	0.000	0.000
102	A	235	ILE	0	-0.011	-0.014	33.175	0.374	0.374	0.000	0.000	0.000	0.000
103	A	236	SER	0	-0.022	-0.011	33.892	-0.151	-0.151	0.000	0.000	0.000	0.000
104	A	237	ASP	-1	-0.879	-0.954	35.605	8.316	8.316	0.000	0.000	0.000	0.000
105	A	238	ILE	0	-0.040	-0.009	33.201	0.257	0.257	0.000	0.000	0.000	0.000
106	A	239	TYR	0	-0.061	-0.041	29.806	-0.317	-0.317	0.000	0.000	0.000	0.000
107	A	240	THR	0	-0.008	-0.018	32.477	0.303	0.303	0.000	0.000	0.000	0.000
108	A	241	GLN	0	-0.007	-0.010	27.778	-0.281	-0.281	0.000	0.000	0.000	0.000
109	A	242	PRO	0	-0.016	-0.026	29.926	0.063	0.063	0.000	0.000	0.000	0.000
110	A	243	TRP	0	-0.068	-0.023	23.751	0.060	0.060	0.000	0.000	0.000	0.000
111	A	244	GLY	0	0.008	0.014	25.910	0.422	0.422	0.000	0.000	0.000	0.000
112	A	245	ALA	0	-0.001	0.002	26.167	0.173	0.173	0.000	0.000	0.000	0.000
113	A	246	ARG	1	0.759	0.842	28.329	-10.050	-10.050	0.000	0.000	0.000	0.000
114	A	247	GLU	-1	-0.730	-0.824	27.159	12.442	12.442	0.000	0.000	0.000	0.000
115	A	248	CYS	0	-0.018	0.009	29.696	-0.467	-0.467	0.000	0.000	0.000	0.000
116	A	249	SER	0	-0.026	-0.015	29.364	0.466	0.466	0.000	0.000	0.000	0.000
117	A	250	ILE	0	0.040	0.018	29.983	-0.405	-0.405	0.000	0.000	0.000	0.000
118	A	251	THR	0	-0.008	0.006	30.308	0.453	0.453	0.000	0.000	0.000	0.000
119	A	252	THR	0	0.035	0.005	28.344	-0.306	-0.306	0.000	0.000	0.000	0.000
120	A	253	THR	0	-0.005	0.005	31.756	-0.272	-0.272	0.000	0.000	0.000	0.000
121	A	254	ASP	-1	-0.791	-0.851	30.378	10.134	10.134	0.000	0.000	0.000	0.000
122	A	255	GLY	0	-0.029	-0.011	32.379	0.002	0.002	0.000	0.000	0.000	0.000
123	A	256	CYS	0	-0.087	-0.022	27.131	0.106	0.106	0.000	0.000	0.000	0.000
124	A	257	ILE	0	0.000	0.005	28.048	-0.270	-0.270	0.000	0.000	0.000	0.000
125	A	258	LEU	0	0.006	0.012	24.353	0.646	0.646	0.000	0.000	0.000	0.000
126	A	259	ARG	1	0.800	0.864	23.408	-13.403	-13.403	0.000	0.000	0.000	0.000
127	A	260	PHE	0	0.059	0.018	24.639	0.648	0.648	0.000	0.000	0.000	0.000
128	A	261	PHE	0	0.010	-0.018	20.536	-0.519	-0.519	0.000	0.000	0.000	0.000
129	A	262	GLU	-1	-0.718	-0.833	25.566	10.814	10.814	0.000	0.000	0.000	0.000
130	A	263	SER	0	-0.032	-0.009	24.744	-0.110	-0.110	0.000	0.000	0.000	0.000
131	A	264	ILE	0	-0.023	-0.012	26.789	-0.342	-0.342	0.000	0.000	0.000	0.000

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