FMO DATABASE

FMODB ID: 2K1JR

Calculation Name: 3BT3-A-Xray308

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: 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	133
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1130518.646961
FMO2-HF: Nuclear repulsion	1077515.329807
FMO2-HF: Total energy	-53003.317154
FMO2-MP2: Total energy	-53156.609963

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:133:ACE )

Summations of interaction energy for fragment #1(A:133: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.
1.545	2.21	-0.005	-0.372	-0.287	0.001

Interaction energy analysis for fragmet #1(A:133:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.012

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	135	ARG	1	0.935	0.937	3.840	1.618	2.283	-0.005	-0.372	-0.287	0.001
4	A	136	GLY	0	0.001	0.012	7.126	0.055	0.055	0.000	0.000	0.000	0.000
5	A	137	TYR	0	0.032	0.014	6.229	0.094	0.094	0.000	0.000	0.000	0.000
6	A	138	VAL	0	-0.018	-0.008	7.052	-0.233	-0.233	0.000	0.000	0.000	0.000
7	A	139	VAL	0	0.034	0.012	7.878	0.004	0.004	0.000	0.000	0.000	0.000
8	A	140	ARG	1	0.906	0.953	10.035	0.229	0.229	0.000	0.000	0.000	0.000
9	A	141	GLU	-1	-0.859	-0.933	13.300	-0.060	-0.060	0.000	0.000	0.000	0.000
10	A	142	ASN	0	-0.058	-0.046	12.558	-0.072	-0.072	0.000	0.000	0.000	0.000
11	A	143	GLY	0	0.041	0.050	14.852	0.023	0.023	0.000	0.000	0.000	0.000
12	A	144	PRO	0	0.001	0.004	18.275	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	145	VAL	0	0.012	0.006	19.421	0.001	0.001	0.000	0.000	0.000	0.000
14	A	146	TYR	0	-0.015	-0.027	21.758	0.010	0.010	0.000	0.000	0.000	0.000
15	A	147	PHE	0	-0.040	-0.017	23.417	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	148	THR	0	0.020	-0.004	28.092	0.006	0.006	0.000	0.000	0.000	0.000
17	A	149	LYS	1	0.919	0.956	31.785	0.044	0.044	0.000	0.000	0.000	0.000
18	A	150	ASP	-1	-0.866	-0.938	35.088	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	151	MET	0	-0.001	0.035	31.581	0.001	0.001	0.000	0.000	0.000	0.000
20	A	152	ASP	-1	-0.760	-0.872	34.379	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	153	LYS	1	0.917	0.972	37.236	0.030	0.030	0.000	0.000	0.000	0.000
22	A	154	THR	0	-0.036	-0.046	31.275	0.002	0.002	0.000	0.000	0.000	0.000
23	A	155	VAL	0	0.022	-0.003	32.356	0.002	0.002	0.000	0.000	0.000	0.000
24	A	156	LYS	1	0.984	0.999	34.276	0.027	0.027	0.000	0.000	0.000	0.000
25	A	157	TRP	0	0.027	0.032	31.685	0.002	0.002	0.000	0.000	0.000	0.000
26	A	158	PHE	0	-0.022	-0.029	28.437	0.002	0.002	0.000	0.000	0.000	0.000
27	A	159	GLU	-1	-0.940	-0.958	33.542	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	160	GLU	-1	-0.977	-1.003	36.021	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	161	ILE	0	-0.056	-0.018	36.208	0.002	0.002	0.000	0.000	0.000	0.000
30	A	162	LEU	0	-0.047	-0.040	30.505	0.003	0.003	0.000	0.000	0.000	0.000
31	A	163	GLY	0	-0.011	0.018	33.729	0.003	0.003	0.000	0.000	0.000	0.000
32	A	164	TRP	0	-0.066	-0.040	25.712	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	165	SER	0	0.024	0.006	31.254	0.000	0.000	0.000	0.000	0.000	0.000
34	A	166	GLY	0	-0.001	-0.014	30.907	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	167	ASP	-1	-0.961	-0.968	31.385	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	168	ILE	0	-0.066	-0.031	31.282	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	169	VAL	0	0.023	0.010	29.248	0.001	0.001	0.000	0.000	0.000	0.000
38	A	170	ALA	0	-0.031	-0.020	31.926	0.000	0.000	0.000	0.000	0.000	0.000
39	A	171	ARG	1	0.770	0.863	33.657	0.040	0.040	0.000	0.000	0.000	0.000
40	A	172	ASP	-1	-0.752	-0.860	36.382	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	173	ASP	-1	-0.964	-0.999	37.783	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	174	GLU	-1	-1.007	-0.998	40.784	-0.038	-0.038	0.000	0.000	0.000	0.000
43	A	175	GLY	0	-0.039	-0.006	40.862	0.003	0.003	0.000	0.000	0.000	0.000
44	A	176	PHE	0	-0.037	-0.012	37.297	0.001	0.001	0.000	0.000	0.000	0.000
45	A	177	GLY	0	-0.016	-0.002	34.388	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	178	ASP	-1	-0.886	-0.965	31.471	-0.067	-0.067	0.000	0.000	0.000	0.000
47	A	179	TYR	0	-0.046	-0.062	23.676	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	180	GLY	0	0.055	0.009	28.214	0.006	0.006	0.000	0.000	0.000	0.000
49	A	181	CYS	0	-0.102	-0.018	25.836	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	182	VAL	0	0.067	0.037	26.880	0.005	0.005	0.000	0.000	0.000	0.000
51	A	183	PHE	0	-0.006	-0.033	25.816	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	184	ASP	-1	-0.872	-0.931	25.675	0.000	0.000	0.000	0.000	0.000	0.000
53	A	185	TYR	0	-0.042	-0.006	23.839	0.002	0.002	0.000	0.000	0.000	0.000
54	A	186	PRO	0	0.056	0.013	29.575	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	187	SER	0	0.085	0.022	30.650	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	188	GLU	-1	-0.991	-0.984	31.225	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	189	VAL	0	-0.048	-0.025	26.036	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	190	ALA	0	0.048	0.012	25.680	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	191	VAL	0	-0.032	0.004	26.525	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	192	ALA	0	-0.037	-0.017	27.993	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	193	HIS	0	-0.046	-0.066	22.230	0.010	0.010	0.000	0.000	0.000	0.000
62	A	194	LEU	0	0.172	0.163	23.251	0.005	0.005	0.000	0.000	0.000	0.000
63	A	195	THR	0	-0.046	-0.048	18.494	0.017	0.017	0.000	0.000	0.000	0.000
64	A	196	PRO	0	-0.187	-0.038	17.418	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	197	PHE	0	0.083	-0.033	19.259	0.005	0.005	0.000	0.000	0.000	0.000
66	A	198	ARG	1	0.852	0.939	19.060	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	199	GLY	0	0.059	0.045	20.712	0.009	0.009	0.000	0.000	0.000	0.000
68	A	200	PHE	0	-0.062	-0.035	21.864	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	201	HIS	0	0.009	0.015	19.180	0.007	0.007	0.000	0.000	0.000	0.000
70	A	202	LEU	0	-0.041	-0.026	23.973	0.001	0.001	0.000	0.000	0.000	0.000
71	A	203	PHE	0	0.028	0.005	22.454	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	204	LYS	1	0.910	0.964	27.882	0.064	0.064	0.000	0.000	0.000	0.000
73	A	205	GLY	0	-0.050	-0.035	30.037	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	206	GLU	-1	-0.979	-1.004	31.043	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	207	PRO	0	0.033	0.033	29.760	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	208	ILE	0	-0.013	-0.006	24.172	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	209	LYS	1	0.950	0.976	28.304	0.046	0.046	0.000	0.000	0.000	0.000
78	A	210	GLY	0	0.024	0.007	27.992	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	211	VAL	0	-0.041	-0.027	23.432	0.001	0.001	0.000	0.000	0.000	0.000
80	A	212	ALA	0	0.007	0.008	23.856	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	213	GLY	0	0.027	0.010	22.400	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	214	PHE	0	-0.061	-0.026	19.208	0.005	0.005	0.000	0.000	0.000	0.000
83	A	215	MET	0	0.000	0.010	20.765	0.004	0.004	0.000	0.000	0.000	0.000
84	A	216	MET	0	-0.008	0.003	20.318	0.003	0.003	0.000	0.000	0.000	0.000
85	A	217	ILE	0	-0.020	-0.019	23.447	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	218	GLU	-1	-0.925	-0.961	26.671	0.058	0.058	0.000	0.000	0.000	0.000
87	A	219	GLY	0	-0.023	0.001	29.406	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	220	ILE	0	-0.008	-0.020	30.463	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	221	ASP	-1	-0.845	-0.918	32.813	0.024	0.024	0.000	0.000	0.000	0.000
90	A	222	ALA	0	-0.027	-0.013	35.497	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	223	LEU	0	0.030	0.023	30.944	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	224	HIS	0	0.012	-0.001	34.884	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	225	LYS	1	0.922	0.965	36.938	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	226	TYR	0	-0.011	0.010	36.510	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	227	VAL	0	0.023	0.010	35.136	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	228	LYS	1	0.878	0.946	38.326	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	229	GLU	-1	-0.915	-0.969	41.523	0.005	0.005	0.000	0.000	0.000	0.000
98	A	230	ASN	0	-0.111	-0.040	39.495	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	231	GLY	0	-0.010	0.002	42.473	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	232	TRP	0	-0.054	-0.012	36.505	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	233	ASP	-1	-0.819	-0.946	40.743	0.001	0.001	0.000	0.000	0.000	0.000
102	A	234	GLN	0	-0.119	-0.042	37.887	0.001	0.001	0.000	0.000	0.000	0.000
103	A	235	ILE	0	-0.004	-0.013	34.486	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	236	SER	0	-0.027	-0.003	34.464	0.001	0.001	0.000	0.000	0.000	0.000
105	A	237	ASP	-1	-0.892	-0.956	36.544	0.012	0.012	0.000	0.000	0.000	0.000
106	A	238	ILE	0	-0.026	-0.013	33.806	0.001	0.001	0.000	0.000	0.000	0.000
107	A	239	TYR	0	-0.039	-0.021	31.111	0.002	0.002	0.000	0.000	0.000	0.000
108	A	240	THR	0	-0.013	-0.023	32.006	0.001	0.001	0.000	0.000	0.000	0.000
109	A	241	GLN	0	-0.005	-0.004	27.748	0.001	0.001	0.000	0.000	0.000	0.000
110	A	242	PRO	0	-0.022	-0.021	28.583	0.005	0.005	0.000	0.000	0.000	0.000
111	A	243	TRP	0	-0.071	-0.031	23.826	0.006	0.006	0.000	0.000	0.000	0.000
112	A	244	GLY	0	0.027	0.026	25.395	0.008	0.008	0.000	0.000	0.000	0.000
113	A	245	ALA	0	0.004	-0.005	26.192	0.004	0.004	0.000	0.000	0.000	0.000
114	A	246	ARG	1	0.842	0.924	28.293	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	247	GLU	-1	-0.738	-0.866	27.436	0.028	0.028	0.000	0.000	0.000	0.000
116	A	248	CYS	0	-0.031	0.013	30.214	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	249	SER	0	-0.019	-0.013	29.999	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	250	ILE	0	0.024	0.012	30.905	0.000	0.000	0.000	0.000	0.000	0.000
119	A	251	THR	0	-0.004	0.010	31.553	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	252	THR	0	0.030	0.000	30.528	0.001	0.001	0.000	0.000	0.000	0.000
121	A	253	THR	0	-0.016	-0.003	33.653	0.000	0.000	0.000	0.000	0.000	0.000
122	A	254	ASP	-1	-0.838	-0.887	32.406	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	255	GLY	0	-0.013	-0.001	34.098	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	256	CYS	0	-0.054	-0.007	28.368	0.001	0.001	0.000	0.000	0.000	0.000
125	A	257	ILE	0	0.003	0.011	28.545	0.004	0.004	0.000	0.000	0.000	0.000
126	A	258	LEU	0	0.000	0.001	26.263	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	259	ARG	1	0.801	0.869	24.258	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	260	PHE	0	0.045	0.024	25.668	0.000	0.000	0.000	0.000	0.000	0.000
129	A	261	PHE	0	-0.008	-0.020	20.998	0.003	0.003	0.000	0.000	0.000	0.000
130	A	262	GLU	-1	-0.757	-0.877	26.365	0.042	0.042	0.000	0.000	0.000	0.000
131	A	263	SER	0	-0.031	-0.017	25.090	0.001	0.001	0.000	0.000	0.000	0.000
132	A	264	ILE	0	-0.036	-0.017	27.173	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	265	NME	0	-0.008	0.002	28.280	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:133:ACE )