FMO DATABASE

FMODB ID: 3993L

Calculation Name: 4A1G-B-Xray372

Preferred Name: Mitotic checkpoint serine/threonine-protein kinase BUB1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4A1G

Chain ID: B

ChEMBL ID: CHEMBL1772932

UniProt ID: O43683

Base Structure: X-ray

Registration Date: 2023-06-21

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	149
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1497467.147205
FMO2-HF: Nuclear repulsion	1435293.842002
FMO2-HF: Total energy	-62173.305203
FMO2-MP2: Total energy	-62356.436364

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(B:2:ASP)

Summations of interaction energy for fragment #1(B:2:ASP)

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.
89.935	95.992	3.291	-3.686	-5.663	0.027

Interaction energy analysis for fragmet #1(B:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.911 / q_NPA : -0.971

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	B	4	PRO	0	0.021	0.007	3.793	3.091	5.009	-0.019	-0.770	-1.129	0.005
4	B	5	GLU	-1	-0.901	-0.938	6.363	23.932	23.932	0.000	0.000	0.000	0.000
5	B	6	ASN	0	-0.072	-0.043	3.176	-2.457	-1.172	0.194	-0.776	-0.703	0.008
6	B	7	VAL	0	0.044	0.023	2.507	-2.636	-2.179	2.656	-1.057	-2.056	0.005
7	B	8	LEU	0	0.056	0.033	4.637	-5.097	-4.987	0.000	-0.046	-0.065	0.000
8	B	9	GLN	0	0.002	-0.001	7.674	-0.834	-0.834	0.000	0.000	0.000	0.000
9	B	10	MET	0	-0.006	0.018	2.689	-8.037	-6.376	0.413	-0.852	-1.222	0.009
10	B	11	LEU	0	0.029	0.024	8.184	-3.123	-3.123	0.000	0.000	0.000	0.000
11	B	12	GLU	-1	-0.870	-0.929	10.918	16.978	16.978	0.000	0.000	0.000	0.000
12	B	13	ALA	0	0.005	0.006	11.263	-1.969	-1.969	0.000	0.000	0.000	0.000
13	B	14	HIS	0	-0.060	-0.048	10.187	-2.291	-2.291	0.000	0.000	0.000	0.000
14	B	15	MET	0	-0.030	-0.009	13.889	-2.084	-2.084	0.000	0.000	0.000	0.000
15	B	16	GLN	0	-0.059	-0.030	15.800	-0.630	-0.630	0.000	0.000	0.000	0.000
16	B	17	SER	0	-0.125	-0.074	15.797	-0.972	-0.972	0.000	0.000	0.000	0.000
17	B	18	TYR	0	-0.044	0.000	17.792	-1.115	-1.115	0.000	0.000	0.000	0.000
18	B	19	LYS	1	0.935	0.968	19.363	-13.708	-13.708	0.000	0.000	0.000	0.000
19	B	20	GLY	0	0.010	0.006	23.101	0.135	0.135	0.000	0.000	0.000	0.000
20	B	21	ASN	0	0.001	-0.024	25.381	-0.018	-0.018	0.000	0.000	0.000	0.000
21	B	22	ASP	-1	-0.808	-0.884	23.968	12.697	12.697	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.090	0.050	20.252	0.392	0.392	0.000	0.000	0.000	0.000
23	B	24	LEU	0	-0.034	-0.005	19.301	0.810	0.810	0.000	0.000	0.000	0.000
24	B	25	GLY	0	0.023	0.014	19.822	0.455	0.455	0.000	0.000	0.000	0.000
25	B	26	GLU	-1	-0.824	-0.909	16.053	17.854	17.854	0.000	0.000	0.000	0.000
26	B	27	TRP	0	0.046	-0.001	14.294	1.494	1.494	0.000	0.000	0.000	0.000
27	B	28	GLU	-1	-0.934	-0.954	15.162	15.687	15.687	0.000	0.000	0.000	0.000
28	B	29	ARG	1	0.860	0.923	15.279	-16.219	-16.219	0.000	0.000	0.000	0.000
29	B	30	TYR	0	-0.012	-0.015	6.473	1.872	1.872	0.000	0.000	0.000	0.000
30	B	31	ILE	0	-0.006	-0.022	11.508	1.628	1.628	0.000	0.000	0.000	0.000
31	B	32	GLN	0	-0.020	-0.009	13.100	0.146	0.146	0.000	0.000	0.000	0.000
32	B	33	TRP	0	0.048	0.025	4.741	0.102	0.208	-0.001	-0.008	-0.097	0.000
33	B	34	VAL	0	-0.006	-0.003	7.662	0.163	0.163	0.000	0.000	0.000	0.000
34	B	35	GLU	-1	-0.904	-0.929	9.623	17.043	17.043	0.000	0.000	0.000	0.000
35	B	36	GLU	-1	-0.965	-0.974	12.968	20.212	20.212	0.000	0.000	0.000	0.000
36	B	37	ASN	0	-0.112	-0.071	9.263	-0.349	-0.349	0.000	0.000	0.000	0.000
37	B	38	PHE	0	-0.030	-0.006	5.273	2.417	2.417	0.000	0.000	0.000	0.000
38	B	39	PRO	0	-0.013	-0.002	9.632	-0.863	-0.863	0.000	0.000	0.000	0.000
39	B	40	GLU	-1	-0.981	-0.985	8.135	29.200	29.200	0.000	0.000	0.000	0.000
40	B	41	ASN	0	-0.017	-0.018	7.524	-2.196	-2.196	0.000	0.000	0.000	0.000
41	B	42	LYS	1	1.007	0.997	10.690	-17.097	-17.097	0.000	0.000	0.000	0.000
42	B	43	GLU	-1	-0.896	-0.933	10.825	21.264	21.264	0.000	0.000	0.000	0.000
43	B	44	TYR	0	0.032	0.023	3.070	-3.121	-2.601	0.048	-0.177	-0.391	0.000
44	B	45	LEU	0	0.036	0.023	8.910	-0.518	-0.518	0.000	0.000	0.000	0.000
45	B	46	ILE	0	0.021	0.008	11.962	-0.768	-0.768	0.000	0.000	0.000	0.000
46	B	47	THR	0	0.042	0.014	10.523	-1.348	-1.348	0.000	0.000	0.000	0.000
47	B	48	LEU	0	0.003	0.002	9.574	-0.752	-0.752	0.000	0.000	0.000	0.000
48	B	49	LEU	0	-0.039	-0.025	12.399	-1.202	-1.202	0.000	0.000	0.000	0.000
49	B	50	GLU	-1	-0.854	-0.911	15.700	15.410	15.410	0.000	0.000	0.000	0.000
50	B	51	HIS	0	-0.035	-0.032	13.652	-1.597	-1.597	0.000	0.000	0.000	0.000
51	B	52	LEU	0	0.026	0.034	16.212	-0.743	-0.743	0.000	0.000	0.000	0.000
52	B	53	MET	0	-0.060	-0.038	17.809	-1.223	-1.223	0.000	0.000	0.000	0.000
53	B	54	LYS	1	0.788	0.873	16.814	-17.440	-17.440	0.000	0.000	0.000	0.000
54	B	55	GLU	-1	-0.905	-0.935	18.407	14.167	14.167	0.000	0.000	0.000	0.000
55	B	56	PHE	0	0.024	-0.009	18.929	-0.875	-0.875	0.000	0.000	0.000	0.000
56	B	57	LEU	0	0.005	0.026	23.196	-0.725	-0.725	0.000	0.000	0.000	0.000
57	B	58	ASP	-1	-0.890	-0.925	25.559	11.326	11.326	0.000	0.000	0.000	0.000
58	B	59	LYS	1	0.823	0.895	23.405	-13.364	-13.364	0.000	0.000	0.000	0.000
59	B	60	LYS	1	0.943	0.960	27.881	-8.954	-8.954	0.000	0.000	0.000	0.000
60	B	61	LYS	1	0.780	0.909	26.272	-12.019	-12.019	0.000	0.000	0.000	0.000
61	B	62	TYR	0	0.010	-0.040	24.482	-0.053	-0.053	0.000	0.000	0.000	0.000
62	B	63	HIS	0	-0.010	-0.005	27.944	-0.170	-0.170	0.000	0.000	0.000	0.000
63	B	64	ASN	0	0.027	0.007	30.103	-0.126	-0.126	0.000	0.000	0.000	0.000
64	B	65	ASP	-1	-0.799	-0.876	26.916	11.703	11.703	0.000	0.000	0.000	0.000
65	B	66	PRO	0	0.015	-0.002	27.341	0.287	0.287	0.000	0.000	0.000	0.000
66	B	67	ARG	1	0.849	0.917	22.809	-12.821	-12.821	0.000	0.000	0.000	0.000
67	B	68	PHE	0	0.048	0.021	21.994	0.379	0.379	0.000	0.000	0.000	0.000
68	B	69	ILE	0	-0.006	0.001	23.813	0.147	0.147	0.000	0.000	0.000	0.000
69	B	70	SER	0	-0.015	0.002	23.827	0.081	0.081	0.000	0.000	0.000	0.000
70	B	71	TYR	0	0.064	0.017	17.243	0.099	0.099	0.000	0.000	0.000	0.000
71	B	72	CYS	0	-0.053	-0.014	21.236	0.215	0.215	0.000	0.000	0.000	0.000
72	B	73	LEU	0	-0.057	-0.041	23.692	-0.186	-0.186	0.000	0.000	0.000	0.000
73	B	74	LYS	1	0.855	0.918	18.204	-15.956	-15.956	0.000	0.000	0.000	0.000
74	B	75	PHE	0	0.026	0.010	18.340	0.070	0.070	0.000	0.000	0.000	0.000
75	B	76	ALA	0	0.006	0.010	20.641	-0.060	-0.060	0.000	0.000	0.000	0.000
76	B	77	GLU	-1	-0.968	-0.979	21.643	13.078	13.078	0.000	0.000	0.000	0.000
77	B	78	TYR	0	-0.027	-0.025	17.698	0.523	0.523	0.000	0.000	0.000	0.000
78	B	79	ASN	0	-0.084	-0.043	21.165	-0.233	-0.233	0.000	0.000	0.000	0.000
79	B	80	SER	0	0.017	0.007	23.884	-0.147	-0.147	0.000	0.000	0.000	0.000
80	B	81	ASP	-1	-0.848	-0.921	26.453	9.171	9.171	0.000	0.000	0.000	0.000
81	B	82	LEU	0	0.044	0.023	26.705	-0.033	-0.033	0.000	0.000	0.000	0.000
82	B	83	HIS	0	0.037	0.043	29.092	0.062	0.062	0.000	0.000	0.000	0.000
83	B	84	GLN	0	-0.073	-0.043	30.423	0.018	0.018	0.000	0.000	0.000	0.000
84	B	85	PHE	0	0.012	0.010	24.275	0.002	0.002	0.000	0.000	0.000	0.000
85	B	86	PHE	0	0.055	0.004	27.515	0.073	0.073	0.000	0.000	0.000	0.000
86	B	87	GLU	-1	-0.740	-0.853	30.733	8.200	8.200	0.000	0.000	0.000	0.000
87	B	88	PHE	0	0.005	0.012	27.486	-0.251	-0.251	0.000	0.000	0.000	0.000
88	B	89	LEU	0	0.020	0.016	26.294	-0.091	-0.091	0.000	0.000	0.000	0.000
89	B	90	TYR	0	-0.004	-0.016	30.400	-0.216	-0.216	0.000	0.000	0.000	0.000
90	B	91	ASN	0	-0.091	-0.065	33.997	-0.360	-0.360	0.000	0.000	0.000	0.000
91	B	92	HIS	1	0.779	0.882	31.101	-9.886	-9.886	0.000	0.000	0.000	0.000
92	B	93	GLY	0	-0.026	-0.004	32.588	0.133	0.133	0.000	0.000	0.000	0.000
93	B	94	ILE	0	-0.037	-0.005	27.381	0.024	0.024	0.000	0.000	0.000	0.000
94	B	95	GLY	0	0.046	-0.001	31.038	-0.058	-0.058	0.000	0.000	0.000	0.000
95	B	96	THR	0	0.002	0.007	31.852	-0.137	-0.137	0.000	0.000	0.000	0.000
96	B	97	LEU	0	0.005	0.016	34.966	-0.277	-0.277	0.000	0.000	0.000	0.000
97	B	98	SER	0	0.023	0.011	30.938	-0.060	-0.060	0.000	0.000	0.000	0.000
98	B	99	SER	0	0.006	-0.025	34.090	-0.020	-0.020	0.000	0.000	0.000	0.000
99	B	100	PRO	0	-0.007	-0.007	30.632	-0.070	-0.070	0.000	0.000	0.000	0.000
100	B	101	LEU	0	0.041	0.044	29.431	0.093	0.093	0.000	0.000	0.000	0.000
101	B	102	TYR	0	-0.017	-0.021	31.776	-0.052	-0.052	0.000	0.000	0.000	0.000
102	B	103	ILE	0	-0.022	-0.004	34.223	-0.138	-0.138	0.000	0.000	0.000	0.000
103	B	104	ALA	0	0.007	0.006	29.928	-0.102	-0.102	0.000	0.000	0.000	0.000
104	B	105	TRP	0	-0.053	-0.037	32.071	-0.025	-0.025	0.000	0.000	0.000	0.000
105	B	106	ALA	0	-0.015	-0.021	33.205	-0.079	-0.079	0.000	0.000	0.000	0.000
106	B	107	GLY	0	0.031	0.025	34.918	-0.179	-0.179	0.000	0.000	0.000	0.000
107	B	108	HIS	0	0.034	0.020	30.748	0.009	0.009	0.000	0.000	0.000	0.000
108	B	109	LEU	0	-0.031	-0.029	33.623	-0.139	-0.139	0.000	0.000	0.000	0.000
109	B	110	GLU	-1	-0.796	-0.877	36.703	7.515	7.515	0.000	0.000	0.000	0.000
110	B	111	ALA	0	-0.028	-0.008	34.836	-0.155	-0.155	0.000	0.000	0.000	0.000
111	B	112	GLN	0	-0.058	-0.022	33.891	0.086	0.086	0.000	0.000	0.000	0.000
112	B	113	GLY	0	0.035	0.027	37.390	-0.141	-0.141	0.000	0.000	0.000	0.000
113	B	114	GLU	-1	-0.908	-0.932	38.409	7.382	7.382	0.000	0.000	0.000	0.000
114	B	115	LEU	0	0.004	-0.015	40.989	0.028	0.028	0.000	0.000	0.000	0.000
115	B	116	GLN	0	0.008	0.000	43.433	0.005	0.005	0.000	0.000	0.000	0.000
116	B	117	HIS	0	-0.038	-0.036	39.854	-0.091	-0.091	0.000	0.000	0.000	0.000
117	B	118	ALA	0	0.042	0.028	39.504	0.079	0.079	0.000	0.000	0.000	0.000
118	B	119	SER	0	0.012	-0.001	40.519	0.022	0.022	0.000	0.000	0.000	0.000
119	B	120	ALA	0	-0.050	-0.024	42.392	-0.035	-0.035	0.000	0.000	0.000	0.000
120	B	121	VAL	0	-0.033	-0.005	36.596	-0.010	-0.010	0.000	0.000	0.000	0.000
121	B	122	LEU	0	0.013	0.005	39.012	0.040	0.040	0.000	0.000	0.000	0.000
122	B	123	GLN	0	0.009	0.009	41.123	-0.042	-0.042	0.000	0.000	0.000	0.000
123	B	124	ARG	1	0.785	0.886	38.121	-8.145	-8.145	0.000	0.000	0.000	0.000
124	B	125	GLY	0	0.072	0.030	39.654	0.006	0.006	0.000	0.000	0.000	0.000
125	B	126	ILE	0	-0.026	-0.020	40.284	-0.029	-0.029	0.000	0.000	0.000	0.000
126	B	127	GLN	0	-0.061	-0.030	43.427	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	128	ASN	0	-0.016	-0.006	40.183	0.091	0.091	0.000	0.000	0.000	0.000
128	B	129	GLN	0	-0.019	0.007	41.872	-0.078	-0.078	0.000	0.000	0.000	0.000
129	B	130	ALA	0	-0.014	0.009	37.199	0.087	0.087	0.000	0.000	0.000	0.000
130	B	131	GLU	-1	-0.838	-0.906	37.216	7.664	7.664	0.000	0.000	0.000	0.000
131	B	132	PRO	0	-0.015	-0.034	35.226	0.279	0.279	0.000	0.000	0.000	0.000
132	B	133	ARG	1	0.907	0.962	38.494	-7.132	-7.132	0.000	0.000	0.000	0.000
133	B	134	GLU	-1	-0.860	-0.935	41.829	6.868	6.868	0.000	0.000	0.000	0.000
134	B	135	PHE	0	-0.036	-0.003	34.175	-0.041	-0.041	0.000	0.000	0.000	0.000
135	B	136	LEU	0	0.043	0.018	38.508	-0.013	-0.013	0.000	0.000	0.000	0.000
136	B	137	GLN	0	-0.025	-0.024	40.254	-0.078	-0.078	0.000	0.000	0.000	0.000
137	B	138	GLN	0	-0.073	-0.036	40.195	-0.233	-0.233	0.000	0.000	0.000	0.000
138	B	139	GLN	0	0.071	0.026	37.592	-0.206	-0.206	0.000	0.000	0.000	0.000
139	B	140	TYR	0	-0.033	-0.016	41.166	-0.086	-0.086	0.000	0.000	0.000	0.000
140	B	141	ARG	1	0.938	0.967	43.382	-6.701	-6.701	0.000	0.000	0.000	0.000
141	B	142	LEU	0	-0.025	-0.026	41.560	-0.104	-0.104	0.000	0.000	0.000	0.000
142	B	143	PHE	0	-0.005	0.013	42.024	-0.035	-0.035	0.000	0.000	0.000	0.000
143	B	144	GLN	0	-0.024	-0.024	44.025	-0.107	-0.107	0.000	0.000	0.000	0.000
144	B	145	THR	0	-0.036	-0.011	46.724	-0.137	-0.137	0.000	0.000	0.000	0.000
145	B	146	ARG	1	0.840	0.894	40.746	-7.586	-7.586	0.000	0.000	0.000	0.000
146	B	147	LEU	0	-0.042	-0.006	46.455	-0.071	-0.071	0.000	0.000	0.000	0.000
147	B	148	THR	0	-0.087	-0.046	48.200	-0.132	-0.132	0.000	0.000	0.000	0.000
148	B	149	GLU	-1	-0.954	-0.969	47.024	6.567	6.567	0.000	0.000	0.000	0.000
149	B	150	THR	0	-0.028	-0.013	48.979	0.034	0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:ASP)