FMO DATABASE

FMODB ID: JLL69

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	OptH
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	-1497733.534744
FMO2-HF: Nuclear repulsion	1435561.528715
FMO2-HF: Total energy	-62172.006029
FMO2-MP2: Total energy	-62355.236749

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.
94.657	99.819	3.701	-3.393	-5.468	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 : -0.913 / q_NPA : -0.972

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	-0.023	-0.015	3.793	3.295	5.107	-0.018	-0.731	-1.063	0.005
4	B	5	GLU	-1	-0.887	-0.940	6.386	23.717	23.717	0.000	0.000	0.000	0.000
5	B	6	ASN	0	-0.070	-0.043	3.098	-0.939	0.442	0.260	-0.882	-0.759	0.010
6	B	7	VAL	0	0.059	0.014	2.433	-2.292	-2.145	2.783	-0.953	-1.976	0.005
7	B	8	LEU	0	0.064	0.046	4.679	-4.980	-4.858	0.001	-0.050	-0.072	0.000
8	B	9	GLN	0	0.014	0.014	7.580	-0.819	-0.819	0.000	0.000	0.000	0.000
9	B	10	MET	0	-0.007	0.027	2.410	-7.015	-5.836	0.649	-0.627	-1.201	0.007
10	B	11	LEU	0	0.036	0.016	8.217	-2.885	-2.885	0.000	0.000	0.000	0.000
11	B	12	GLU	-1	-0.876	-0.927	10.955	16.846	16.846	0.000	0.000	0.000	0.000
12	B	13	ALA	0	0.002	0.001	11.315	-1.907	-1.907	0.000	0.000	0.000	0.000
13	B	14	HIS	0	-0.059	-0.054	10.349	-2.325	-2.325	0.000	0.000	0.000	0.000
14	B	15	MET	0	-0.029	-0.012	13.920	-2.025	-2.025	0.000	0.000	0.000	0.000
15	B	16	GLN	0	-0.061	-0.028	15.841	-0.554	-0.554	0.000	0.000	0.000	0.000
16	B	17	SER	0	-0.126	-0.067	16.132	-1.026	-1.026	0.000	0.000	0.000	0.000
17	B	18	TYR	0	-0.039	0.010	17.826	-1.146	-1.146	0.000	0.000	0.000	0.000
18	B	19	LYS	1	0.937	0.968	19.394	-13.480	-13.480	0.000	0.000	0.000	0.000
19	B	20	GLY	0	-0.002	0.000	23.132	0.122	0.122	0.000	0.000	0.000	0.000
20	B	21	ASN	0	0.014	-0.022	25.416	0.010	0.010	0.000	0.000	0.000	0.000
21	B	22	ASP	-1	-0.869	-0.929	23.827	12.948	12.948	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.103	0.059	20.376	0.414	0.414	0.000	0.000	0.000	0.000
23	B	24	LEU	0	-0.034	-0.008	19.340	0.781	0.781	0.000	0.000	0.000	0.000
24	B	25	GLY	0	0.033	0.020	19.861	0.453	0.453	0.000	0.000	0.000	0.000
25	B	26	GLU	-1	-0.894	-0.954	16.071	17.857	17.857	0.000	0.000	0.000	0.000
26	B	27	TRP	0	0.030	-0.009	14.456	1.427	1.427	0.000	0.000	0.000	0.000
27	B	28	GLU	-1	-0.913	-0.944	15.187	15.708	15.708	0.000	0.000	0.000	0.000
28	B	29	ARG	1	0.929	0.976	15.325	-16.083	-16.083	0.000	0.000	0.000	0.000
29	B	30	TYR	0	-0.032	-0.033	6.610	1.455	1.455	0.000	0.000	0.000	0.000
30	B	31	ILE	0	-0.017	-0.032	11.525	1.805	1.805	0.000	0.000	0.000	0.000
31	B	32	GLN	0	0.022	0.007	13.112	0.445	0.445	0.000	0.000	0.000	0.000
32	B	33	TRP	0	0.009	0.002	5.041	-0.188	-0.106	-0.001	-0.004	-0.077	0.000
33	B	34	VAL	0	-0.045	-0.007	7.899	0.346	0.346	0.000	0.000	0.000	0.000
34	B	35	GLU	-1	-0.915	-0.941	9.628	17.510	17.510	0.000	0.000	0.000	0.000
35	B	36	GLU	-1	-1.005	-0.992	12.969	19.036	19.036	0.000	0.000	0.000	0.000
36	B	37	ASN	0	-0.033	-0.027	9.237	-2.711	-2.711	0.000	0.000	0.000	0.000
37	B	38	PHE	0	-0.037	-0.011	5.753	2.133	2.133	0.000	0.000	0.000	0.000
38	B	39	PRO	0	-0.035	-0.015	9.618	-0.911	-0.911	0.000	0.000	0.000	0.000
39	B	40	GLU	-1	-0.978	-0.978	8.097	29.141	29.141	0.000	0.000	0.000	0.000
40	B	41	ASN	0	-0.019	-0.028	7.649	-1.893	-1.893	0.000	0.000	0.000	0.000
41	B	42	LYS	1	1.004	0.993	10.686	-17.563	-17.563	0.000	0.000	0.000	0.000
42	B	43	GLU	-1	-0.889	-0.927	10.741	21.003	21.003	0.000	0.000	0.000	0.000
43	B	44	TYR	0	0.044	0.030	3.392	0.405	0.844	0.027	-0.146	-0.320	0.000
44	B	45	LEU	0	0.024	0.017	8.923	-0.555	-0.555	0.000	0.000	0.000	0.000
45	B	46	ILE	0	0.024	0.002	11.976	-0.743	-0.743	0.000	0.000	0.000	0.000
46	B	47	THR	0	0.072	0.043	10.322	-1.213	-1.213	0.000	0.000	0.000	0.000
47	B	48	LEU	0	-0.001	-0.004	9.850	-0.744	-0.744	0.000	0.000	0.000	0.000
48	B	49	LEU	0	-0.047	-0.029	12.427	-1.201	-1.201	0.000	0.000	0.000	0.000
49	B	50	GLU	-1	-0.923	-0.957	15.735	15.601	15.601	0.000	0.000	0.000	0.000
50	B	51	HIS	0	-0.087	-0.059	13.266	-1.509	-1.509	0.000	0.000	0.000	0.000
51	B	52	LEU	0	0.027	0.037	16.242	-0.764	-0.764	0.000	0.000	0.000	0.000
52	B	53	MET	0	-0.043	-0.029	17.842	-1.217	-1.217	0.000	0.000	0.000	0.000
53	B	54	LYS	1	0.907	0.942	17.290	-16.908	-16.908	0.000	0.000	0.000	0.000
54	B	55	GLU	-1	-0.918	-0.933	18.338	14.592	14.592	0.000	0.000	0.000	0.000
55	B	56	PHE	0	-0.001	-0.043	18.802	-0.922	-0.922	0.000	0.000	0.000	0.000
56	B	57	LEU	0	-0.011	0.020	23.238	-0.720	-0.720	0.000	0.000	0.000	0.000
57	B	58	ASP	-1	-0.897	-0.939	25.580	11.301	11.301	0.000	0.000	0.000	0.000
58	B	59	LYS	1	0.855	0.944	23.372	-13.058	-13.058	0.000	0.000	0.000	0.000
59	B	60	LYS	1	0.962	0.968	27.923	-8.902	-8.902	0.000	0.000	0.000	0.000
60	B	61	LYS	1	0.812	0.928	26.548	-11.825	-11.825	0.000	0.000	0.000	0.000
61	B	62	TYR	0	0.017	-0.038	24.769	-0.146	-0.146	0.000	0.000	0.000	0.000
62	B	63	HIS	0	-0.005	0.000	27.973	-0.199	-0.199	0.000	0.000	0.000	0.000
63	B	64	ASN	0	0.026	0.009	30.134	-0.103	-0.103	0.000	0.000	0.000	0.000
64	B	65	ASP	-1	-0.797	-0.878	26.580	11.692	11.692	0.000	0.000	0.000	0.000
65	B	66	PRO	0	0.012	-0.004	27.367	0.274	0.274	0.000	0.000	0.000	0.000
66	B	67	ARG	1	0.845	0.923	23.105	-12.841	-12.841	0.000	0.000	0.000	0.000
67	B	68	PHE	0	0.059	0.027	22.006	0.345	0.345	0.000	0.000	0.000	0.000
68	B	69	ILE	0	-0.021	-0.001	23.838	0.111	0.111	0.000	0.000	0.000	0.000
69	B	70	SER	0	-0.029	-0.007	23.471	0.095	0.095	0.000	0.000	0.000	0.000
70	B	71	TYR	0	0.076	0.026	17.888	0.104	0.104	0.000	0.000	0.000	0.000
71	B	72	CYS	0	-0.049	-0.013	21.256	0.191	0.191	0.000	0.000	0.000	0.000
72	B	73	LEU	0	-0.049	-0.036	23.714	-0.182	-0.182	0.000	0.000	0.000	0.000
73	B	74	LYS	1	0.895	0.933	18.439	-15.614	-15.614	0.000	0.000	0.000	0.000
74	B	75	PHE	0	0.010	-0.001	18.518	0.093	0.093	0.000	0.000	0.000	0.000
75	B	76	ALA	0	0.011	0.003	20.658	-0.068	-0.068	0.000	0.000	0.000	0.000
76	B	77	GLU	-1	-0.974	-0.978	21.929	12.634	12.634	0.000	0.000	0.000	0.000
77	B	78	TYR	0	-0.033	-0.021	17.260	0.291	0.291	0.000	0.000	0.000	0.000
78	B	79	ASN	0	-0.079	-0.033	21.176	-0.252	-0.252	0.000	0.000	0.000	0.000
79	B	80	SER	0	0.006	0.003	23.899	-0.156	-0.156	0.000	0.000	0.000	0.000
80	B	81	ASP	-1	-0.863	-0.936	26.466	9.146	9.146	0.000	0.000	0.000	0.000
81	B	82	LEU	0	0.061	0.022	26.809	-0.021	-0.021	0.000	0.000	0.000	0.000
82	B	83	HIS	0	0.024	0.036	29.108	0.090	0.090	0.000	0.000	0.000	0.000
83	B	84	GLN	0	-0.058	-0.020	30.355	-0.021	-0.021	0.000	0.000	0.000	0.000
84	B	85	PHE	0	0.014	0.007	24.188	-0.005	-0.005	0.000	0.000	0.000	0.000
85	B	86	PHE	0	0.063	0.010	27.801	0.081	0.081	0.000	0.000	0.000	0.000
86	B	87	GLU	-1	-0.895	-0.944	30.755	8.192	8.192	0.000	0.000	0.000	0.000
87	B	88	PHE	0	-0.029	-0.017	27.730	-0.209	-0.209	0.000	0.000	0.000	0.000
88	B	89	LEU	0	0.000	0.004	26.355	-0.099	-0.099	0.000	0.000	0.000	0.000
89	B	90	TYR	0	-0.026	-0.010	30.427	-0.248	-0.248	0.000	0.000	0.000	0.000
90	B	91	ASN	0	-0.027	-0.024	34.024	-0.295	-0.295	0.000	0.000	0.000	0.000
91	B	92	HIS	1	0.773	0.872	31.117	-9.824	-9.824	0.000	0.000	0.000	0.000
92	B	93	GLY	0	-0.010	0.008	32.620	0.130	0.130	0.000	0.000	0.000	0.000
93	B	94	ILE	0	-0.034	-0.008	27.529	0.022	0.022	0.000	0.000	0.000	0.000
94	B	95	GLY	0	0.039	-0.003	31.067	-0.056	-0.056	0.000	0.000	0.000	0.000
95	B	96	THR	0	-0.015	-0.004	31.878	-0.202	-0.202	0.000	0.000	0.000	0.000
96	B	97	LEU	0	-0.001	0.006	35.003	-0.253	-0.253	0.000	0.000	0.000	0.000
97	B	98	SER	0	0.010	-0.001	30.992	-0.074	-0.074	0.000	0.000	0.000	0.000
98	B	99	SER	0	0.014	-0.024	34.111	-0.022	-0.022	0.000	0.000	0.000	0.000
99	B	100	PRO	0	-0.008	-0.008	30.716	-0.067	-0.067	0.000	0.000	0.000	0.000
100	B	101	LEU	0	0.041	0.042	29.424	0.098	0.098	0.000	0.000	0.000	0.000
101	B	102	TYR	0	-0.006	0.000	31.795	0.019	0.019	0.000	0.000	0.000	0.000
102	B	103	ILE	0	-0.029	-0.009	34.342	-0.143	-0.143	0.000	0.000	0.000	0.000
103	B	104	ALA	0	0.011	0.009	29.955	-0.105	-0.105	0.000	0.000	0.000	0.000
104	B	105	TRP	0	-0.038	-0.028	32.084	-0.016	-0.016	0.000	0.000	0.000	0.000
105	B	106	ALA	0	-0.022	-0.024	33.221	-0.082	-0.082	0.000	0.000	0.000	0.000
106	B	107	GLY	0	0.027	0.022	34.927	-0.179	-0.179	0.000	0.000	0.000	0.000
107	B	108	HIS	0	0.036	0.018	30.405	-0.006	-0.006	0.000	0.000	0.000	0.000
108	B	109	LEU	0	-0.027	-0.026	33.633	-0.134	-0.134	0.000	0.000	0.000	0.000
109	B	110	GLU	-1	-0.803	-0.902	36.715	7.462	7.462	0.000	0.000	0.000	0.000
110	B	111	ALA	0	-0.031	-0.009	34.841	-0.154	-0.154	0.000	0.000	0.000	0.000
111	B	112	GLN	0	-0.041	-0.004	33.558	-0.033	-0.033	0.000	0.000	0.000	0.000
112	B	113	GLY	0	0.024	0.016	37.397	-0.143	-0.143	0.000	0.000	0.000	0.000
113	B	114	GLU	-1	-0.913	-0.943	38.266	7.407	7.407	0.000	0.000	0.000	0.000
114	B	115	LEU	0	0.015	-0.009	41.000	0.025	0.025	0.000	0.000	0.000	0.000
115	B	116	GLN	0	0.008	-0.004	43.444	0.027	0.027	0.000	0.000	0.000	0.000
116	B	117	HIS	0	-0.033	-0.019	39.826	-0.089	-0.089	0.000	0.000	0.000	0.000
117	B	118	ALA	0	0.034	0.024	39.507	0.082	0.082	0.000	0.000	0.000	0.000
118	B	119	SER	0	-0.011	-0.002	40.534	0.048	0.048	0.000	0.000	0.000	0.000
119	B	120	ALA	0	-0.003	-0.006	42.388	-0.027	-0.027	0.000	0.000	0.000	0.000
120	B	121	VAL	0	-0.017	-0.002	36.666	-0.010	-0.010	0.000	0.000	0.000	0.000
121	B	122	LEU	0	0.006	0.001	39.135	0.040	0.040	0.000	0.000	0.000	0.000
122	B	123	GLN	0	-0.005	-0.007	41.140	-0.099	-0.099	0.000	0.000	0.000	0.000
123	B	124	ARG	1	0.899	0.962	39.159	-8.011	-8.011	0.000	0.000	0.000	0.000
124	B	125	GLY	0	0.066	0.036	39.675	0.004	0.004	0.000	0.000	0.000	0.000
125	B	126	ILE	0	-0.024	-0.023	40.305	-0.016	-0.016	0.000	0.000	0.000	0.000
126	B	127	GLN	0	-0.073	-0.035	43.447	-0.017	-0.017	0.000	0.000	0.000	0.000
127	B	128	ASN	0	0.011	-0.004	40.040	0.104	0.104	0.000	0.000	0.000	0.000
128	B	129	GLN	0	-0.017	0.001	41.897	-0.110	-0.110	0.000	0.000	0.000	0.000
129	B	130	ALA	0	-0.001	0.018	37.302	0.085	0.085	0.000	0.000	0.000	0.000
130	B	131	GLU	-1	-0.920	-0.959	37.293	7.648	7.648	0.000	0.000	0.000	0.000
131	B	132	PRO	0	0.012	-0.024	35.262	0.257	0.257	0.000	0.000	0.000	0.000
132	B	133	ARG	1	0.957	1.000	38.511	-7.101	-7.101	0.000	0.000	0.000	0.000
133	B	134	GLU	-1	-0.899	-0.962	41.847	6.858	6.858	0.000	0.000	0.000	0.000
134	B	135	PHE	0	-0.045	-0.006	34.142	-0.040	-0.040	0.000	0.000	0.000	0.000
135	B	136	LEU	0	0.052	0.022	38.661	-0.018	-0.018	0.000	0.000	0.000	0.000
136	B	137	GLN	0	-0.002	0.000	40.269	-0.146	-0.146	0.000	0.000	0.000	0.000
137	B	138	GLN	0	-0.064	-0.030	40.115	-0.277	-0.277	0.000	0.000	0.000	0.000
138	B	139	GLN	0	0.075	0.024	37.700	-0.166	-0.166	0.000	0.000	0.000	0.000
139	B	140	TYR	0	-0.036	-0.012	41.176	-0.078	-0.078	0.000	0.000	0.000	0.000
140	B	141	ARG	1	0.952	0.972	43.395	-6.639	-6.639	0.000	0.000	0.000	0.000
141	B	142	LEU	0	-0.017	-0.031	41.646	-0.099	-0.099	0.000	0.000	0.000	0.000
142	B	143	PHE	0	-0.006	0.021	41.938	-0.051	-0.051	0.000	0.000	0.000	0.000
143	B	144	GLN	0	0.005	-0.011	44.034	-0.107	-0.107	0.000	0.000	0.000	0.000
144	B	145	THR	0	-0.065	-0.013	46.789	-0.076	-0.076	0.000	0.000	0.000	0.000
145	B	146	ARG	1	0.885	0.925	40.585	-7.585	-7.585	0.000	0.000	0.000	0.000
146	B	147	LEU	0	-0.014	0.004	46.132	-0.073	-0.073	0.000	0.000	0.000	0.000
147	B	148	THR	0	-0.137	-0.068	48.208	-0.142	-0.142	0.000	0.000	0.000	0.000
148	B	149	GLU	-1	-0.982	-0.976	46.980	6.557	6.557	0.000	0.000	0.000	0.000
149	B	150	THR	0	-0.031	-0.014	48.849	0.046	0.046	0.000	0.000	0.000	0.000

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