FMO DATABASE

FMODB ID: LZZM9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1500707.312413
FMO2-HF: Nuclear repulsion	1438533.402918
FMO2-HF: Total energy	-62173.909495
FMO2-MP2: Total energy	-62356.927534

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.
97.993	104.28	3.149	-3.541	-5.898	0.026

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 : -0.909 / q_NPA : -0.962

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	-0.002	0.004	3.859	3.743	5.681	-0.011	-0.889	-1.039	0.005
4	B	5	GLU	-1	-0.855	-0.908	6.809	25.083	25.083	0.000	0.000	0.000	0.000
5	B	6	ASN	0	-0.020	-0.026	3.083	-1.813	-1.071	0.089	-0.406	-0.426	0.003
6	B	7	VAL	0	0.042	0.022	2.703	-1.070	-0.261	1.586	-0.673	-1.723	0.007
7	B	8	LEU	0	0.032	0.038	4.699	-5.284	-5.181	0.001	-0.053	-0.052	0.000
8	B	9	GLN	0	-0.029	-0.028	7.282	-0.353	-0.353	0.000	0.000	0.000	0.000
9	B	10	MET	0	-0.035	-0.001	2.385	-8.323	-6.649	1.322	-1.162	-1.834	0.013
10	B	11	LEU	0	0.016	0.029	7.883	-3.098	-3.098	0.000	0.000	0.000	0.000
11	B	12	GLU	-1	-0.869	-0.939	10.592	16.893	16.893	0.000	0.000	0.000	0.000
12	B	13	ALA	0	-0.014	-0.004	11.125	-1.930	-1.930	0.000	0.000	0.000	0.000
13	B	14	HIS	0	-0.064	-0.044	10.292	-2.442	-2.442	0.000	0.000	0.000	0.000
14	B	15	MET	0	-0.028	-0.012	13.912	-2.116	-2.116	0.000	0.000	0.000	0.000
15	B	16	GLN	0	-0.044	-0.019	15.974	-0.550	-0.550	0.000	0.000	0.000	0.000
16	B	17	SER	0	-0.073	-0.045	15.876	-1.048	-1.048	0.000	0.000	0.000	0.000
17	B	18	TYR	0	-0.043	-0.002	18.123	-1.143	-1.143	0.000	0.000	0.000	0.000
18	B	19	LYS	1	0.911	0.950	19.684	-13.750	-13.750	0.000	0.000	0.000	0.000
19	B	20	GLY	0	0.028	0.013	23.508	-0.136	-0.136	0.000	0.000	0.000	0.000
20	B	21	ASN	0	0.000	-0.008	25.172	0.043	0.043	0.000	0.000	0.000	0.000
21	B	22	ASP	-1	-0.798	-0.875	23.805	12.532	12.532	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.093	0.049	19.983	0.379	0.379	0.000	0.000	0.000	0.000
23	B	24	LEU	0	-0.011	0.009	19.009	0.858	0.858	0.000	0.000	0.000	0.000
24	B	25	GLY	0	0.018	0.012	19.619	0.469	0.469	0.000	0.000	0.000	0.000
25	B	26	GLU	-1	-0.825	-0.912	16.140	17.357	17.357	0.000	0.000	0.000	0.000
26	B	27	TRP	0	0.037	-0.001	14.092	1.679	1.679	0.000	0.000	0.000	0.000
27	B	28	GLU	-1	-0.967	-0.973	15.189	15.602	15.602	0.000	0.000	0.000	0.000
28	B	29	ARG	1	0.844	0.908	15.603	-15.846	-15.846	0.000	0.000	0.000	0.000
29	B	30	TYR	0	0.002	-0.017	6.275	1.794	1.794	0.000	0.000	0.000	0.000
30	B	31	ILE	0	0.001	-0.004	11.481	1.753	1.753	0.000	0.000	0.000	0.000
31	B	32	GLN	0	-0.023	-0.014	13.172	0.338	0.338	0.000	0.000	0.000	0.000
32	B	33	TRP	0	0.024	0.025	5.131	0.300	0.385	-0.001	-0.004	-0.080	0.000
33	B	34	VAL	0	0.026	0.003	7.618	0.805	0.805	0.000	0.000	0.000	0.000
34	B	35	GLU	-1	-0.897	-0.927	9.871	17.091	17.091	0.000	0.000	0.000	0.000
35	B	36	GLU	-1	-0.943	-0.959	13.180	20.163	20.163	0.000	0.000	0.000	0.000
36	B	37	ASN	0	-0.133	-0.087	9.235	0.224	0.224	0.000	0.000	0.000	0.000
37	B	38	PHE	0	-0.011	0.000	5.081	2.721	2.881	-0.001	-0.006	-0.153	0.000
38	B	39	PRO	0	-0.029	-0.020	9.283	-0.971	-0.971	0.000	0.000	0.000	0.000
39	B	40	GLU	-1	-0.974	-0.978	8.324	29.415	29.415	0.000	0.000	0.000	0.000
40	B	41	ASN	0	-0.011	-0.008	7.293	-1.958	-1.958	0.000	0.000	0.000	0.000
41	B	42	LYS	1	0.959	0.972	10.986	-17.031	-17.031	0.000	0.000	0.000	0.000
42	B	43	GLU	-1	-0.896	-0.934	10.409	21.608	21.608	0.000	0.000	0.000	0.000
43	B	44	TYR	0	0.030	0.017	2.816	-2.529	-1.753	0.164	-0.348	-0.591	-0.002
44	B	45	LEU	0	0.031	0.019	8.864	-0.368	-0.368	0.000	0.000	0.000	0.000
45	B	46	ILE	0	0.010	0.003	12.152	-0.957	-0.957	0.000	0.000	0.000	0.000
46	B	47	THR	0	0.007	-0.005	10.041	-1.268	-1.268	0.000	0.000	0.000	0.000
47	B	48	LEU	0	0.010	0.009	9.225	-0.936	-0.936	0.000	0.000	0.000	0.000
48	B	49	LEU	0	-0.015	-0.010	12.769	-1.296	-1.296	0.000	0.000	0.000	0.000
49	B	50	GLU	-1	-0.861	-0.915	16.005	15.527	15.527	0.000	0.000	0.000	0.000
50	B	51	HIS	0	-0.007	-0.019	13.795	-1.641	-1.641	0.000	0.000	0.000	0.000
51	B	52	LEU	0	0.013	0.021	16.306	-0.728	-0.728	0.000	0.000	0.000	0.000
52	B	53	MET	0	-0.055	-0.030	17.933	-1.229	-1.229	0.000	0.000	0.000	0.000
53	B	54	LYS	1	0.766	0.861	16.876	-17.169	-17.169	0.000	0.000	0.000	0.000
54	B	55	GLU	-1	-0.833	-0.897	18.850	13.541	13.541	0.000	0.000	0.000	0.000
55	B	56	PHE	0	-0.013	-0.026	19.325	-0.654	-0.654	0.000	0.000	0.000	0.000
56	B	57	LEU	0	-0.017	-0.001	23.409	-0.664	-0.664	0.000	0.000	0.000	0.000
57	B	58	ASP	-1	-0.863	-0.909	25.560	11.370	11.370	0.000	0.000	0.000	0.000
58	B	59	LYS	1	0.807	0.902	23.019	-13.447	-13.447	0.000	0.000	0.000	0.000
59	B	60	LYS	1	0.953	0.957	27.815	-8.911	-8.911	0.000	0.000	0.000	0.000
60	B	61	LYS	1	0.781	0.904	26.299	-11.885	-11.885	0.000	0.000	0.000	0.000
61	B	62	TYR	0	0.021	-0.032	24.268	-0.053	-0.053	0.000	0.000	0.000	0.000
62	B	63	HIS	0	-0.018	-0.009	27.959	-0.192	-0.192	0.000	0.000	0.000	0.000
63	B	64	ASN	0	0.018	0.006	30.188	-0.107	-0.107	0.000	0.000	0.000	0.000
64	B	65	ASP	-1	-0.803	-0.875	27.076	11.606	11.606	0.000	0.000	0.000	0.000
65	B	66	PRO	0	0.008	-0.014	27.608	0.295	0.295	0.000	0.000	0.000	0.000
66	B	67	ARG	1	0.831	0.908	22.665	-12.699	-12.699	0.000	0.000	0.000	0.000
67	B	68	PHE	0	0.038	0.015	22.269	0.420	0.420	0.000	0.000	0.000	0.000
68	B	69	ILE	0	0.008	0.007	24.115	0.155	0.155	0.000	0.000	0.000	0.000
69	B	70	SER	0	-0.017	-0.001	23.622	0.034	0.034	0.000	0.000	0.000	0.000
70	B	71	TYR	0	0.062	0.006	17.727	0.396	0.396	0.000	0.000	0.000	0.000
71	B	72	CYS	0	-0.045	-0.013	21.212	0.213	0.213	0.000	0.000	0.000	0.000
72	B	73	LEU	0	-0.055	-0.037	23.826	-0.094	-0.094	0.000	0.000	0.000	0.000
73	B	74	LYS	1	0.859	0.918	18.411	-15.849	-15.849	0.000	0.000	0.000	0.000
74	B	75	PHE	0	0.016	0.010	18.387	0.183	0.183	0.000	0.000	0.000	0.000
75	B	76	ALA	0	0.007	0.006	20.751	-0.034	-0.034	0.000	0.000	0.000	0.000
76	B	77	GLU	-1	-0.906	-0.929	20.737	13.808	13.808	0.000	0.000	0.000	0.000
77	B	78	TYR	0	-0.045	-0.042	18.353	0.533	0.533	0.000	0.000	0.000	0.000
78	B	79	ASN	0	-0.064	-0.036	21.057	-0.202	-0.202	0.000	0.000	0.000	0.000
79	B	80	SER	0	0.005	-0.004	23.812	-0.155	-0.155	0.000	0.000	0.000	0.000
80	B	81	ASP	-1	-0.837	-0.915	26.470	9.133	9.133	0.000	0.000	0.000	0.000
81	B	82	LEU	0	0.032	0.023	26.660	0.012	0.012	0.000	0.000	0.000	0.000
82	B	83	HIS	0	0.041	0.046	29.149	0.023	0.023	0.000	0.000	0.000	0.000
83	B	84	GLN	0	-0.067	-0.047	30.812	0.006	0.006	0.000	0.000	0.000	0.000
84	B	85	PHE	0	0.009	0.008	24.404	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	86	PHE	0	0.046	0.006	27.400	0.066	0.066	0.000	0.000	0.000	0.000
86	B	87	GLU	-1	-0.730	-0.834	30.832	8.171	8.171	0.000	0.000	0.000	0.000
87	B	88	PHE	0	-0.001	0.009	27.508	-0.225	-0.225	0.000	0.000	0.000	0.000
88	B	89	LEU	0	0.004	0.009	26.364	-0.039	-0.039	0.000	0.000	0.000	0.000
89	B	90	TYR	0	0.023	-0.001	30.462	-0.183	-0.183	0.000	0.000	0.000	0.000
90	B	91	ASN	0	-0.102	-0.063	34.101	-0.338	-0.338	0.000	0.000	0.000	0.000
91	B	92	HIS	1	0.785	0.881	30.982	-9.897	-9.897	0.000	0.000	0.000	0.000
92	B	93	GLY	0	-0.002	0.006	32.774	0.071	0.071	0.000	0.000	0.000	0.000
93	B	94	ILE	0	-0.042	0.003	27.355	-0.053	-0.053	0.000	0.000	0.000	0.000
94	B	95	GLY	0	0.045	0.002	31.188	-0.074	-0.074	0.000	0.000	0.000	0.000
95	B	96	THR	0	-0.021	-0.011	32.072	-0.237	-0.237	0.000	0.000	0.000	0.000
96	B	97	LEU	0	-0.007	0.002	35.219	-0.276	-0.276	0.000	0.000	0.000	0.000
97	B	98	SER	0	0.022	0.016	32.017	0.046	0.046	0.000	0.000	0.000	0.000
98	B	99	SER	0	0.022	-0.021	34.114	0.060	0.060	0.000	0.000	0.000	0.000
99	B	100	PRO	0	-0.010	-0.014	30.863	-0.080	-0.080	0.000	0.000	0.000	0.000
100	B	101	LEU	0	0.035	0.045	29.816	0.122	0.122	0.000	0.000	0.000	0.000
101	B	102	TYR	0	-0.018	-0.030	32.037	-0.051	-0.051	0.000	0.000	0.000	0.000
102	B	103	ILE	0	-0.010	-0.006	34.298	-0.156	-0.156	0.000	0.000	0.000	0.000
103	B	104	ALA	0	0.007	0.009	30.034	-0.089	-0.089	0.000	0.000	0.000	0.000
104	B	105	TRP	0	-0.048	-0.035	32.182	0.012	0.012	0.000	0.000	0.000	0.000
105	B	106	ALA	0	-0.009	-0.011	33.356	-0.102	-0.102	0.000	0.000	0.000	0.000
106	B	107	GLY	0	0.030	0.018	34.831	-0.164	-0.164	0.000	0.000	0.000	0.000
107	B	108	HIS	0	0.007	-0.003	30.266	0.052	0.052	0.000	0.000	0.000	0.000
108	B	109	LEU	0	-0.033	-0.021	33.524	-0.121	-0.121	0.000	0.000	0.000	0.000
109	B	110	GLU	-1	-0.820	-0.888	36.746	7.558	7.558	0.000	0.000	0.000	0.000
110	B	111	ALA	0	-0.024	-0.005	34.648	-0.162	-0.162	0.000	0.000	0.000	0.000
111	B	112	GLN	0	-0.022	-0.004	33.404	0.227	0.227	0.000	0.000	0.000	0.000
112	B	113	GLY	0	0.020	0.019	37.365	-0.147	-0.147	0.000	0.000	0.000	0.000
113	B	114	GLU	-1	-0.875	-0.914	38.620	7.348	7.348	0.000	0.000	0.000	0.000
114	B	115	LEU	0	-0.004	-0.018	41.015	0.038	0.038	0.000	0.000	0.000	0.000
115	B	116	GLN	0	0.004	0.003	43.279	-0.037	-0.037	0.000	0.000	0.000	0.000
116	B	117	HIS	0	-0.037	-0.038	40.042	-0.092	-0.092	0.000	0.000	0.000	0.000
117	B	118	ALA	0	0.019	0.013	39.477	0.090	0.090	0.000	0.000	0.000	0.000
118	B	119	SER	0	0.005	-0.013	40.463	0.019	0.019	0.000	0.000	0.000	0.000
119	B	120	ALA	0	-0.042	-0.016	42.734	-0.022	-0.022	0.000	0.000	0.000	0.000
120	B	121	VAL	0	-0.016	0.004	36.669	-0.016	-0.016	0.000	0.000	0.000	0.000
121	B	122	LEU	0	0.019	0.001	38.956	0.052	0.052	0.000	0.000	0.000	0.000
122	B	123	GLN	0	0.011	0.015	41.165	-0.039	-0.039	0.000	0.000	0.000	0.000
123	B	124	ARG	1	0.767	0.867	38.182	-8.152	-8.152	0.000	0.000	0.000	0.000
124	B	125	GLY	0	0.063	0.026	39.725	-0.012	-0.012	0.000	0.000	0.000	0.000
125	B	126	ILE	0	-0.036	-0.019	40.408	-0.038	-0.038	0.000	0.000	0.000	0.000
126	B	127	GLN	0	-0.033	-0.015	43.706	0.001	0.001	0.000	0.000	0.000	0.000
127	B	128	ASN	0	-0.016	-0.016	40.722	0.090	0.090	0.000	0.000	0.000	0.000
128	B	129	GLN	0	-0.025	0.007	41.994	-0.012	-0.012	0.000	0.000	0.000	0.000
129	B	130	ALA	0	-0.007	0.015	37.427	0.066	0.066	0.000	0.000	0.000	0.000
130	B	131	GLU	-1	-0.824	-0.918	37.579	7.630	7.630	0.000	0.000	0.000	0.000
131	B	132	PRO	0	0.000	-0.019	35.158	0.273	0.273	0.000	0.000	0.000	0.000
132	B	133	ARG	1	0.860	0.954	38.403	-7.127	-7.127	0.000	0.000	0.000	0.000
133	B	134	GLU	-1	-0.778	-0.887	41.678	6.818	6.818	0.000	0.000	0.000	0.000
134	B	135	PHE	0	-0.009	0.006	34.507	-0.060	-0.060	0.000	0.000	0.000	0.000
135	B	136	LEU	0	0.037	0.023	38.402	0.011	0.011	0.000	0.000	0.000	0.000
136	B	137	GLN	0	-0.012	-0.015	40.340	-0.060	-0.060	0.000	0.000	0.000	0.000
137	B	138	GLN	0	-0.073	-0.025	40.252	-0.239	-0.239	0.000	0.000	0.000	0.000
138	B	139	GLN	0	0.070	0.024	37.253	-0.235	-0.235	0.000	0.000	0.000	0.000
139	B	140	TYR	0	-0.036	-0.015	41.227	-0.085	-0.085	0.000	0.000	0.000	0.000
140	B	141	ARG	1	0.845	0.906	43.707	-6.786	-6.786	0.000	0.000	0.000	0.000
141	B	142	LEU	0	-0.039	-0.029	41.583	-0.097	-0.097	0.000	0.000	0.000	0.000
142	B	143	PHE	0	-0.020	-0.004	41.883	-0.040	-0.040	0.000	0.000	0.000	0.000
143	B	144	GLN	0	-0.016	-0.022	44.075	-0.092	-0.092	0.000	0.000	0.000	0.000
144	B	145	THR	0	-0.072	-0.031	46.801	-0.155	-0.155	0.000	0.000	0.000	0.000
145	B	146	ARG	1	0.871	0.905	40.716	-7.607	-7.607	0.000	0.000	0.000	0.000
146	B	147	LEU	0	-0.070	-0.020	46.557	-0.031	-0.031	0.000	0.000	0.000	0.000
147	B	148	THR	0	-0.106	-0.064	48.289	-0.159	-0.159	0.000	0.000	0.000	0.000
148	B	149	GLU	-1	-0.878	-0.914	47.009	6.598	6.598	0.000	0.000	0.000	0.000
149	B	150	THR	0	-0.042	-0.021	48.845	-0.014	-0.014	0.000	0.000	0.000	0.000

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