FMO DATABASE

FMODB ID: 2KZYR

Calculation Name: 2OEB-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OEB

Chain ID: A

ChEMBL ID:

UniProt ID: O28417

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	154
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1497901.003871
FMO2-HF: Nuclear repulsion	1438858.391596
FMO2-HF: Total energy	-59042.612274
FMO2-MP2: Total energy	-59218.115399

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:1:ACE )

Summations of interaction energy for fragment #1(A:1: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.
-3.951	-2.467	0.799	-1.01	-1.273	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.090 / q_NPA : -0.062

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	3	ILE	0	0.057	0.038	3.841	1.450	2.327	-0.005	-0.396	-0.476	-0.001
4	A	4	ARG	1	0.947	0.961	2.576	-2.610	-2.154	0.802	-0.548	-0.710	0.002
5	A	5	GLU	-1	-0.906	-0.930	3.847	-2.625	-2.474	0.002	-0.066	-0.087	0.000
6	A	6	ILE	0	0.061	0.029	5.458	0.281	0.281	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.864	-0.942	7.669	0.168	0.168	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.058	-0.020	8.090	0.050	0.050	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.820	-0.924	9.583	-0.208	-0.208	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.766	0.853	11.274	0.307	0.307	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.035	-0.010	12.878	0.019	0.019	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.007	0.001	13.893	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.035	0.022	15.702	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.006	-0.009	17.397	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.005	0.001	18.539	0.007	0.007	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.993	1.012	19.940	0.077	0.077	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.025	-0.018	21.793	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.003	-0.007	23.210	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.026	-0.036	23.543	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.872	-0.917	26.026	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.027	0.003	27.927	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.852	0.909	28.992	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.965	-0.977	30.158	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.869	0.939	31.068	0.021	0.021	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.029	-0.027	33.394	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.039	0.049	34.791	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.029	-0.020	35.662	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.032	-0.020	37.651	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	LYS	1	1.045	1.006	36.632	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.930	0.981	36.791	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.011	0.011	33.890	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.002	0.004	32.438	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.078	0.047	32.133	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.884	0.938	33.648	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.002	-0.026	25.626	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.048	0.025	28.818	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.045	-0.017	29.378	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.047	-0.042	30.988	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.055	0.032	25.508	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	GLH	0	-0.108	-0.065	26.322	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.918	0.955	27.945	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.032	0.030	26.654	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.019	0.003	24.002	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.020	0.005	25.957	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.004	0.011	29.127	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.013	0.014	24.676	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.043	-0.019	24.293	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.078	-0.038	27.920	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.053	-0.024	30.969	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.061	0.043	28.499	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.031	0.012	23.437	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.051	0.023	27.469	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.047	0.017	30.163	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.007	-0.012	28.935	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.002	0.000	26.621	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.033	0.013	30.687	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.017	-0.002	33.127	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.016	0.010	28.034	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.050	0.029	33.647	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.129	-0.077	35.925	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.886	0.952	36.843	0.030	0.030	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.086	-0.016	35.059	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.898	-0.934	39.468	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.805	0.913	40.001	0.034	0.034	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.013	-0.019	44.148	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.012	-0.027	37.765	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.915	-0.948	39.529	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.822	-0.930	36.310	-0.065	-0.065	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.036	-0.017	34.979	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.814	-0.867	31.057	-0.092	-0.092	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.066	-0.078	25.122	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.859	0.913	27.614	0.100	0.100	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.027	-0.009	30.301	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.019	0.019	32.035	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.080	0.028	32.928	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.030	-0.024	31.197	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.841	-0.940	33.244	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.098	-0.034	36.656	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.016	0.013	36.381	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.075	0.032	40.281	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.021	-0.027	41.161	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.017	0.000	38.396	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.920	-0.958	37.025	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.042	0.000	36.485	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.031	0.039	34.766	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.008	0.001	32.783	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.028	-0.031	31.709	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.026	0.041	31.889	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.003	-0.012	29.274	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.036	-0.003	25.973	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.021	-0.047	26.981	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.886	0.952	27.499	0.052	0.052	0.000	0.000	0.000	0.000
93	A	93	HIS	0	0.023	0.028	23.727	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.006	0.007	22.019	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.002	-0.009	22.657	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.005	-0.009	21.768	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	TRP	0	-0.053	-0.038	13.542	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.022	-0.002	18.730	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.018	0.014	20.322	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.900	-0.924	20.277	-0.129	-0.129	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.004	0.022	16.276	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.088	-0.071	14.186	0.058	0.058	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.002	0.007	16.577	0.026	0.026	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.915	0.934	16.611	0.131	0.131	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.923	-0.960	16.839	-0.153	-0.153	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.077	-0.012	13.066	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.028	0.011	8.243	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.008	-0.004	10.333	-0.125	-0.125	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.017	-0.001	12.463	0.071	0.071	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.045	0.034	15.688	0.044	0.044	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.051	-0.035	15.607	-0.040	-0.040	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.053	-0.034	18.806	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.026	-0.016	21.171	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.017	0.013	22.608	0.015	0.015	0.000	0.000	0.000	0.000
115	A	115	GLH	0	-0.143	-0.099	24.784	0.011	0.011	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.784	-0.910	26.163	-0.098	-0.098	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.014	-0.004	24.461	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.007	0.020	26.619	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.873	0.925	29.862	0.098	0.098	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.011	0.005	21.988	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.018	-0.030	26.037	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	MET	0	-0.066	-0.028	28.144	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.814	-0.850	29.822	-0.106	-0.106	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.893	0.975	25.084	0.145	0.145	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.054	0.024	25.344	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.043	0.013	26.216	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.014	0.004	21.648	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.833	-0.913	21.658	-0.230	-0.230	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.045	-0.022	22.111	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.009	-0.002	22.566	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.052	0.028	16.769	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.021	0.000	18.355	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.090	-0.054	20.495	0.016	0.016	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.943	-0.964	14.776	-0.232	-0.232	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.726	-0.823	14.223	-0.313	-0.313	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.015	-0.017	17.207	0.022	0.022	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.009	-0.010	19.752	0.023	0.023	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.013	0.010	14.763	0.027	0.027	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.013	-0.002	16.191	0.035	0.035	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.014	0.002	17.926	0.028	0.028	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.039	-0.011	17.502	0.021	0.021	0.000	0.000	0.000	0.000
142	A	142	TRP	0	-0.032	-0.036	12.656	0.044	0.044	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.031	0.018	18.359	0.017	0.017	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.981	1.000	21.634	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.791	0.903	15.744	-0.077	-0.077	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.055	0.019	17.158	0.011	0.011	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.028	0.016	22.522	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.923	0.966	22.460	-0.057	-0.057	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.054	-0.017	23.635	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.068	-0.017	24.283	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.028	-0.015	27.466	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.917	-0.960	30.151	0.021	0.021	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.812	-0.924	31.867	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	NME	0	-0.078	-0.031	34.312	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:1:ACE )