FMO DATABASE

FMODB ID: GQKQ1

Calculation Name: 2B2A-B-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B2A

Chain ID: B

ChEMBL ID:

UniProt ID: O77448

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	166
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1701802.318531
FMO2-HF: Nuclear repulsion	1636002.062047
FMO2-HF: Total energy	-65800.256484
FMO2-MP2: Total energy	-65996.128193

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:13:ACE )

Summations of interaction energy for fragment #1(B:13: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.
0.993	1.653	-0.004	-0.318	-0.338	0

Interaction energy analysis for fragmet #1(B:13:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / 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].
3	B	15	THR	0	-0.046	-0.003	3.882	1.429	2.116	-0.004	-0.276	-0.407
4	B	16	ARG	1	0.933	0.993	6.804	0.233	0.233	0.000	0.000	0.000
5	B	17	LYS	1	0.990	0.984	10.469	0.324	0.324	0.000	0.000	0.000
6	B	18	GLU	-1	-0.842	-0.940	13.044	-0.261	-0.261	0.000	0.000	0.000
7	B	19	ASP	-1	-0.859	-0.936	10.709	-0.191	-0.191	0.000	0.000	0.000
8	B	20	LEU	0	-0.029	-0.011	9.837	0.029	0.029	0.000	0.000	0.000
9	B	21	LEU	0	-0.006	-0.020	11.815	0.057	0.057	0.000	0.000	0.000
10	B	22	THR	0	-0.008	-0.005	15.044	0.037	0.037	0.000	0.000	0.000
11	B	23	VAL	0	-0.003	-0.002	11.527	0.030	0.030	0.000	0.000	0.000
12	B	24	LEU	0	-0.026	-0.031	13.844	0.023	0.023	0.000	0.000	0.000
13	B	25	LYN	0	-0.024	0.017	16.189	0.016	0.016	0.000	0.000	0.000
14	B	26	GLN	0	-0.066	-0.032	17.131	0.008	0.008	0.000	0.000	0.000
15	B	27	ILE	0	-0.029	0.000	14.717	0.018	0.018	0.000	0.000	0.000
16	B	28	SER	0	0.008	0.002	19.256	-0.007	-0.007	0.000	0.000	0.000
17	B	29	ALA	0	-0.022	-0.010	20.567	-0.001	-0.001	0.000	0.000	0.000
18	B	30	LEU	0	-0.027	-0.008	16.268	-0.004	-0.004	0.000	0.000	0.000
19	B	31	LYS	1	0.922	0.971	20.777	0.045	0.045	0.000	0.000	0.000
20	B	32	TYR	0	-0.046	-0.004	22.154	-0.001	-0.001	0.000	0.000	0.000
21	B	33	VAL	0	0.049	0.014	17.945	-0.014	-0.014	0.000	0.000	0.000
22	B	34	SER	0	-0.026	-0.016	19.940	0.016	0.016	0.000	0.000	0.000
23	B	35	ASN	0	-0.006	0.017	19.346	-0.018	-0.018	0.000	0.000	0.000
24	B	36	LEU	0	0.047	0.008	19.392	0.020	0.020	0.000	0.000	0.000
25	B	37	TYR	0	-0.005	-0.007	21.365	0.019	0.019	0.000	0.000	0.000
26	B	38	GLU	-1	-0.880	-0.965	24.326	-0.109	-0.109	0.000	0.000	0.000
27	B	39	PHE	0	-0.021	0.010	23.752	0.012	0.012	0.000	0.000	0.000
28	B	40	LEU	0	0.010	-0.001	24.221	0.011	0.011	0.000	0.000	0.000
29	B	41	LEU	0	0.000	0.013	27.190	0.011	0.011	0.000	0.000	0.000
30	B	42	ALA	0	-0.020	0.002	28.874	0.009	0.009	0.000	0.000	0.000
31	B	43	THR	0	-0.086	-0.057	27.935	0.008	0.008	0.000	0.000	0.000
32	B	44	GLU	-1	-0.969	-0.990	30.826	-0.059	-0.059	0.000	0.000	0.000
33	B	45	LYS	1	0.730	0.864	28.222	0.088	0.088	0.000	0.000	0.000
34	B	46	ILE	0	-0.041	-0.017	27.767	-0.001	-0.001	0.000	0.000	0.000
35	B	47	VAL	0	0.038	0.005	31.566	0.003	0.003	0.000	0.000	0.000
36	B	48	GLN	0	0.017	0.003	32.944	-0.002	-0.002	0.000	0.000	0.000
37	B	49	THR	0	-0.071	-0.045	33.677	-0.003	-0.003	0.000	0.000	0.000
38	B	50	SER	0	0.008	0.019	31.928	0.002	0.002	0.000	0.000	0.000
39	B	51	GLU	-1	-0.948	-0.963	32.673	-0.083	-0.083	0.000	0.000	0.000
40	B	52	LEU	0	-0.020	-0.025	27.367	-0.006	-0.006	0.000	0.000	0.000
41	B	53	ASP	-1	-0.835	-0.922	26.215	-0.141	-0.141	0.000	0.000	0.000
42	B	54	THR	0	0.006	-0.005	26.525	-0.009	-0.009	0.000	0.000	0.000
43	B	55	GLN	0	0.002	0.014	21.235	-0.023	-0.023	0.000	0.000	0.000
44	B	56	PHE	0	0.000	-0.010	21.811	-0.023	-0.023	0.000	0.000	0.000
45	B	57	GLN	0	0.016	0.014	22.696	-0.020	-0.020	0.000	0.000	0.000
46	B	58	GLU	-1	-0.905	-0.956	19.946	-0.236	-0.236	0.000	0.000	0.000
47	B	59	PHE	0	-0.015	0.000	15.973	-0.032	-0.032	0.000	0.000	0.000
48	B	60	LEU	0	-0.019	0.012	18.696	-0.027	-0.027	0.000	0.000	0.000
49	B	61	THR	0	-0.008	0.004	20.761	-0.012	-0.012	0.000	0.000	0.000
50	B	62	THR	0	-0.124	-0.062	16.275	-0.028	-0.028	0.000	0.000	0.000
51	B	63	THR	0	0.000	-0.003	15.345	-0.072	-0.072	0.000	0.000	0.000
52	B	64	ILE	0	-0.032	-0.009	14.343	0.051	0.051	0.000	0.000	0.000
53	B	65	ILE	0	-0.012	-0.002	15.223	-0.040	-0.040	0.000	0.000	0.000
54	B	66	ALA	0	0.016	0.000	16.546	0.016	0.016	0.000	0.000	0.000
55	B	67	SER	0	0.040	0.015	18.329	-0.005	-0.005	0.000	0.000	0.000
56	B	68	GLU	-1	-0.841	-0.903	20.765	-0.040	-0.040	0.000	0.000	0.000
57	B	69	GLN	0	0.025	-0.008	22.756	0.006	0.006	0.000	0.000	0.000
58	B	70	ASN	0	-0.026	0.006	25.076	-0.009	-0.009	0.000	0.000	0.000
59	B	71	LEU	0	0.041	0.019	24.252	0.007	0.007	0.000	0.000	0.000
60	B	72	VAL	0	0.029	0.017	27.821	0.000	0.000	0.000	0.000	0.000
61	B	73	GLU	-1	-0.860	-0.943	29.379	-0.056	-0.056	0.000	0.000	0.000
62	B	74	ASN	0	-0.076	-0.037	29.268	0.001	0.001	0.000	0.000	0.000
63	B	75	TYR	0	-0.010	-0.056	25.014	-0.004	-0.004	0.000	0.000	0.000
64	B	76	LYS	1	0.871	0.952	29.947	0.061	0.061	0.000	0.000	0.000
65	B	77	GLN	0	-0.005	0.018	33.042	0.003	0.003	0.000	0.000	0.000
66	B	78	NME	0	-0.038	-0.005	32.252	-0.002	-0.002	0.000	0.000	0.000
67	B	86	ACE	0	-0.010	-0.014	33.676	0.000	0.000	0.000	0.000	0.000
68	B	87	MET	0	0.009	0.004	28.303	0.004	0.004	0.000	0.000	0.000
69	B	88	THR	0	-0.061	-0.002	24.918	-0.007	-0.007	0.000	0.000	0.000
70	B	89	ILE	0	0.045	0.009	20.724	0.003	0.003	0.000	0.000	0.000
71	B	90	LYS	1	0.956	0.961	21.617	0.070	0.070	0.000	0.000	0.000
72	B	91	GLN	0	0.057	0.029	22.695	0.002	0.002	0.000	0.000	0.000
73	B	92	VAL	0	0.043	0.036	23.823	0.003	0.003	0.000	0.000	0.000
74	B	93	ILE	0	-0.015	-0.014	17.975	-0.002	-0.002	0.000	0.000	0.000
75	B	94	ASP	-1	-0.883	-0.935	21.221	-0.047	-0.047	0.000	0.000	0.000
76	B	95	ASP	-1	-0.884	-0.958	22.767	-0.039	-0.039	0.000	0.000	0.000
77	B	96	SER	0	-0.107	-0.055	21.253	0.003	0.003	0.000	0.000	0.000
78	B	97	ILE	0	-0.001	-0.017	17.731	0.004	0.004	0.000	0.000	0.000
79	B	98	ILE	0	-0.015	0.010	21.271	0.011	0.011	0.000	0.000	0.000
80	B	99	LEU	0	-0.054	-0.022	24.709	0.007	0.007	0.000	0.000	0.000
81	B	100	LEU	0	-0.075	-0.016	18.727	0.002	0.002	0.000	0.000	0.000
82	B	101	GLY	0	-0.001	0.003	23.169	0.007	0.007	0.000	0.000	0.000
83	B	102	ASN	0	-0.055	-0.030	24.257	0.000	0.000	0.000	0.000	0.000
84	B	103	LYS	1	0.940	0.982	21.778	0.031	0.031	0.000	0.000	0.000
85	B	104	GLN	0	0.008	-0.004	18.661	0.011	0.011	0.000	0.000	0.000
86	B	105	ASN	0	-0.006	-0.005	14.986	0.014	0.014	0.000	0.000	0.000
87	B	106	TYR	0	0.050	0.049	14.485	-0.009	-0.009	0.000	0.000	0.000
88	B	107	VAL	0	0.012	0.000	9.374	0.032	0.032	0.000	0.000	0.000
89	B	108	GLN	0	0.000	-0.019	11.818	-0.005	-0.005	0.000	0.000	0.000
90	B	109	GLN	0	0.011	-0.006	14.249	0.018	0.018	0.000	0.000	0.000
91	B	110	ILE	0	-0.031	-0.005	8.954	0.037	0.037	0.000	0.000	0.000
92	B	111	GLY	0	-0.024	-0.014	12.775	-0.019	-0.019	0.000	0.000	0.000
93	B	112	THR	0	0.015	0.007	14.385	-0.028	-0.028	0.000	0.000	0.000
94	B	113	THR	0	-0.017	0.003	17.488	0.016	0.016	0.000	0.000	0.000
95	B	114	THR	0	0.004	-0.003	21.080	-0.012	-0.012	0.000	0.000	0.000
96	B	115	ILE	0	-0.015	-0.006	23.637	0.006	0.006	0.000	0.000	0.000
97	B	116	GLY	0	-0.009	-0.002	27.358	-0.003	-0.003	0.000	0.000	0.000
98	B	117	PHE	0	-0.005	-0.022	27.955	-0.001	-0.001	0.000	0.000	0.000
99	B	118	TYR	0	-0.010	0.004	26.826	-0.004	-0.004	0.000	0.000	0.000
100	B	119	VAL	0	0.039	0.017	20.276	0.006	0.006	0.000	0.000	0.000
101	B	120	GLU	-1	-0.952	-0.966	21.974	0.016	0.016	0.000	0.000	0.000
102	B	121	TYR	0	0.013	-0.029	16.862	0.003	0.003	0.000	0.000	0.000
103	B	122	GLU	-1	-0.917	-0.928	18.262	0.018	0.018	0.000	0.000	0.000
104	B	123	ASN	0	-0.009	-0.018	13.201	-0.039	-0.039	0.000	0.000	0.000
105	B	124	ILE	0	0.032	0.014	15.056	-0.004	-0.004	0.000	0.000	0.000
106	B	125	ASN	0	-0.088	-0.045	8.642	-0.050	-0.050	0.000	0.000	0.000
107	B	126	LEU	0	-0.048	-0.032	9.847	-0.021	-0.021	0.000	0.000	0.000
108	B	127	SER	0	0.008	0.011	12.387	-0.028	-0.028	0.000	0.000	0.000
109	B	128	ARG	1	0.976	0.979	8.794	0.409	0.409	0.000	0.000	0.000
110	B	129	GLN	0	0.015	0.027	10.033	-0.047	-0.047	0.000	0.000	0.000
111	B	130	THR	0	-0.007	-0.001	11.283	-0.016	-0.016	0.000	0.000	0.000
112	B	131	LEU	0	0.014	0.027	13.472	0.020	0.020	0.000	0.000	0.000
113	B	132	TYR	0	0.064	0.028	16.046	0.030	0.030	0.000	0.000	0.000
114	B	133	SER	0	-0.046	-0.032	16.718	0.021	0.021	0.000	0.000	0.000
115	B	134	SER	0	0.019	-0.008	18.653	0.005	0.005	0.000	0.000	0.000
116	B	135	ASN	0	0.058	0.034	17.625	0.036	0.036	0.000	0.000	0.000
117	B	136	PHE	0	0.086	0.023	14.977	0.008	0.008	0.000	0.000	0.000
118	B	137	ARG	1	0.924	0.979	19.938	0.135	0.135	0.000	0.000	0.000
119	B	138	ASN	0	-0.015	-0.003	23.160	0.022	0.022	0.000	0.000	0.000
120	B	139	LEU	0	-0.003	0.008	19.971	0.007	0.007	0.000	0.000	0.000
121	B	140	LEU	0	-0.009	-0.001	23.501	0.009	0.009	0.000	0.000	0.000
122	B	141	ASN	0	-0.049	-0.036	24.883	0.013	0.013	0.000	0.000	0.000
123	B	142	ILE	0	-0.023	0.005	26.332	0.006	0.006	0.000	0.000	0.000
124	B	143	PHE	0	-0.022	-0.006	22.795	0.003	0.003	0.000	0.000	0.000
125	B	144	GLY	0	0.074	0.048	27.557	0.009	0.009	0.000	0.000	0.000
126	B	145	GLU	-1	-0.932	-1.002	27.826	-0.063	-0.063	0.000	0.000	0.000
127	B	146	GLU	-1	-0.948	-0.984	27.275	-0.056	-0.056	0.000	0.000	0.000
128	B	147	ASP	-1	-0.732	-0.861	27.414	-0.079	-0.079	0.000	0.000	0.000
129	B	148	PHE	0	-0.022	-0.013	19.930	-0.011	-0.011	0.000	0.000	0.000
130	B	149	LYS	1	0.942	0.966	22.659	0.048	0.048	0.000	0.000	0.000
131	B	150	TYR	0	0.040	0.019	22.850	0.000	0.000	0.000	0.000	0.000
132	B	151	PHE	0	0.035	0.044	18.866	-0.010	-0.010	0.000	0.000	0.000
133	B	152	LEU	0	-0.073	-0.041	17.336	-0.017	-0.017	0.000	0.000	0.000
134	B	153	ILE	0	-0.058	-0.023	18.039	-0.001	-0.001	0.000	0.000	0.000
135	B	154	ASP	-1	-0.846	-0.899	20.011	-0.075	-0.075	0.000	0.000	0.000
136	B	155	PHE	0	-0.038	-0.025	18.413	0.000	0.000	0.000	0.000	0.000
137	B	156	LEU	0	-0.082	-0.008	12.962	-0.014	-0.014	0.000	0.000	0.000
138	B	157	VAL	0	0.003	-0.007	13.934	-0.011	-0.011	0.000	0.000	0.000
139	B	158	PHE	0	0.020	0.000	9.234	-0.093	-0.093	0.000	0.000	0.000
140	B	159	THR	0	0.025	0.000	10.742	0.106	0.106	0.000	0.000	0.000
141	B	160	LYS	1	0.929	0.972	10.216	0.227	0.227	0.000	0.000	0.000
142	B	161	VAL	0	-0.012	-0.014	7.811	0.105	0.105	0.000	0.000	0.000
143	B	162	GLU	-1	-0.899	-0.941	9.606	-0.537	-0.537	0.000	0.000	0.000
144	B	163	GLN	0	-0.033	-0.032	11.813	-0.055	-0.055	0.000	0.000	0.000
145	B	164	ASN	0	-0.043	-0.019	12.014	-0.044	-0.044	0.000	0.000	0.000
146	B	165	GLY	0	0.078	0.052	8.455	-0.002	-0.002	0.000	0.000	0.000
147	B	166	TYR	0	-0.104	-0.082	8.192	0.056	0.056	0.000	0.000	0.000
148	B	167	LEU	0	0.038	0.021	4.162	-0.715	-0.742	0.000	-0.042	0.069
149	B	168	GLN	0	-0.012	-0.008	6.836	0.401	0.401	0.000	0.000	0.000
150	B	169	VAL	0	-0.074	-0.052	8.330	-0.010	-0.010	0.000	0.000	0.000
151	B	170	ALA	0	0.007	-0.001	10.860	0.080	0.080	0.000	0.000	0.000
152	B	171	GLY	0	0.142	0.078	13.631	-0.031	-0.031	0.000	0.000	0.000
153	B	172	VAL	0	-0.023	-0.006	14.078	0.007	0.007	0.000	0.000	0.000
154	B	173	CYS	0	-0.034	-0.024	10.512	-0.029	-0.029	0.000	0.000	0.000
155	B	174	LEU	0	0.060	0.021	9.356	0.033	0.033	0.000	0.000	0.000
156	B	175	ASN	0	-0.043	-0.027	9.417	0.043	0.043	0.000	0.000	0.000
157	B	176	GLN	0	-0.064	-0.028	11.259	0.046	0.046	0.000	0.000	0.000
158	B	177	TYR	0	-0.093	-0.069	14.298	-0.005	-0.005	0.000	0.000	0.000
159	B	178	NME	0	-0.024	-0.001	13.519	0.005	0.005	0.000	0.000	0.000
160	B	185	ACE	0	0.040	0.013	35.827	0.000	0.000	0.000	0.000	0.000
161	B	186	LYS	1	0.913	0.943	36.757	-0.035	-0.035	0.000	0.000	0.000
162	B	187	TRP	0	0.039	0.025	38.528	0.000	0.000	0.000	0.000	0.000
163	B	188	TYR	0	0.046	0.024	32.223	0.000	0.000	0.000	0.000	0.000
164	B	189	LYS	1	0.908	0.942	39.070	-0.017	-0.017	0.000	0.000	0.000
165	B	190	ASN	0	-0.055	-0.023	42.576	0.000	0.000	0.000	0.000	0.000
166	B	191	ASN	-1	-0.890	-0.923	45.476	0.016	0.016	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:13:ACE )