FMO DATABASE

FMODB ID: 9YJJ2

Calculation Name: 2AO9-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AO9

Chain ID: A

ChEMBL ID:

UniProt ID: Q81ES4

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	122
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-892288.275662
FMO2-HF: Nuclear repulsion	842139.096279
FMO2-HF: Total energy	-50149.179383
FMO2-MP2: Total energy	-50292.201719

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:12:ACE )

Summations of interaction energy for fragment #1(A:12: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.
0.88	2.218	-0.005	-0.612	-0.722	-0.002

Interaction energy analysis for fragmet #1(A:12:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	14	MET	0	0.023	0.011	3.845	0.401	1.654	-0.005	-0.604	-0.645	-0.002
4	A	15	ALA	0	0.058	0.021	4.549	-0.018	0.067	0.000	-0.008	-0.077	0.000
5	A	16	LYS	1	0.976	0.999	4.903	1.804	1.804	0.000	0.000	0.000	0.000
6	A	17	LEU	0	0.036	0.009	6.625	0.282	0.282	0.000	0.000	0.000	0.000
7	A	18	ASP	-1	-0.927	-0.961	8.673	-0.106	-0.106	0.000	0.000	0.000	0.000
8	A	19	GLU	-1	-0.988	-0.987	9.473	-0.193	-0.193	0.000	0.000	0.000	0.000
9	A	20	LEU	0	-0.035	-0.035	10.903	0.074	0.074	0.000	0.000	0.000	0.000
10	A	21	LYS	1	0.968	0.988	12.740	0.375	0.375	0.000	0.000	0.000	0.000
11	A	22	GLN	0	-0.054	-0.012	14.618	0.033	0.033	0.000	0.000	0.000	0.000
12	A	23	LYS	1	0.895	0.965	14.989	0.236	0.236	0.000	0.000	0.000	0.000
13	A	24	LEU	0	-0.033	-0.002	17.235	0.010	0.010	0.000	0.000	0.000	0.000
14	A	25	THR	0	0.017	0.005	20.167	0.008	0.008	0.000	0.000	0.000	0.000
15	A	26	ALA	0	0.062	0.014	21.447	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	27	LYS	1	0.826	0.914	22.423	0.099	0.099	0.000	0.000	0.000	0.000
17	A	28	GLN	0	0.031	0.015	21.581	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	29	ILE	0	0.046	0.025	17.021	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	30	GLN	0	0.063	0.035	19.408	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	31	ALA	0	0.001	-0.006	21.796	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	32	ALA	0	-0.027	-0.011	17.841	0.000	0.000	0.000	0.000	0.000	0.000
22	A	33	TYR	0	0.021	-0.002	13.146	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	34	LEU	0	0.028	0.029	19.115	0.003	0.003	0.000	0.000	0.000	0.000
24	A	35	LEU	0	-0.054	-0.050	21.656	0.007	0.007	0.000	0.000	0.000	0.000
25	A	36	VAL	0	-0.010	0.003	16.466	0.009	0.009	0.000	0.000	0.000	0.000
26	A	37	GLU	-1	-0.900	-0.957	19.825	-0.200	-0.200	0.000	0.000	0.000	0.000
27	A	38	ASN	0	-0.047	-0.022	21.413	0.021	0.021	0.000	0.000	0.000	0.000
28	A	39	GLU	-1	-0.883	-0.919	21.856	-0.144	-0.144	0.000	0.000	0.000	0.000
29	A	40	LEU	0	-0.030	-0.015	17.216	0.004	0.004	0.000	0.000	0.000	0.000
30	A	41	MET	0	-0.029	-0.007	19.684	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	42	GLU	-1	-0.850	-0.927	21.689	-0.152	-0.152	0.000	0.000	0.000	0.000
32	A	43	SER	0	-0.025	-0.009	25.152	0.006	0.006	0.000	0.000	0.000	0.000
33	A	44	ASN	0	-0.032	-0.022	28.635	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	45	ASN	0	-0.069	-0.023	28.320	0.002	0.002	0.000	0.000	0.000	0.000
35	A	46	GLU	-1	-0.952	-0.974	31.887	-0.066	-0.066	0.000	0.000	0.000	0.000
36	A	47	GLU	-1	-0.919	-0.952	33.175	-0.080	-0.080	0.000	0.000	0.000	0.000
37	A	48	LYS	1	0.816	0.899	27.651	0.127	0.127	0.000	0.000	0.000	0.000
38	A	49	ARG	1	0.950	0.972	26.473	0.134	0.134	0.000	0.000	0.000	0.000
39	A	50	THR	0	0.018	0.002	30.228	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	51	GLN	0	0.012	-0.023	27.474	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	52	ASP	-1	-0.858	-0.935	31.251	-0.082	-0.082	0.000	0.000	0.000	0.000
42	A	53	GLU	-1	-0.848	-0.913	32.855	-0.084	-0.084	0.000	0.000	0.000	0.000
43	A	54	MET	0	0.023	0.026	26.851	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	55	ALA	0	-0.045	-0.021	29.658	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	56	ASN	0	-0.056	-0.050	31.225	0.006	0.006	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.876	-0.928	29.054	-0.109	-0.109	0.000	0.000	0.000	0.000
47	A	58	LEU	0	-0.085	-0.033	25.348	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	59	GLY	0	0.024	0.025	29.346	0.002	0.002	0.000	0.000	0.000	0.000
49	A	60	ILE	0	-0.077	-0.030	28.309	0.003	0.003	0.000	0.000	0.000	0.000
50	A	61	ASN	0	0.045	0.018	32.413	0.000	0.000	0.000	0.000	0.000	0.000
51	A	62	ARG	1	1.019	0.994	32.685	0.065	0.065	0.000	0.000	0.000	0.000
52	A	63	THR	0	-0.012	-0.012	32.668	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	64	THR	0	0.027	0.017	29.370	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	65	LEU	0	0.040	0.026	26.208	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	66	TRP	0	-0.008	-0.004	27.712	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	67	GLU	-1	-0.801	-0.908	28.834	-0.093	-0.093	0.000	0.000	0.000	0.000
57	A	68	TRP	0	-0.029	-0.014	24.488	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	69	ARG	1	0.916	0.948	24.150	0.134	0.134	0.000	0.000	0.000	0.000
59	A	70	THR	0	-0.066	-0.020	25.003	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	71	LYS	1	0.851	0.910	26.839	0.084	0.084	0.000	0.000	0.000	0.000
61	A	72	ASN	0	-0.028	0.013	22.135	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	73	GLN	0	0.075	0.012	20.692	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	74	ASP	-1	-0.843	-0.916	17.996	-0.201	-0.201	0.000	0.000	0.000	0.000
64	A	75	PHE	0	-0.055	-0.033	17.463	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	76	ILE	0	-0.041	-0.021	18.371	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	77	ALA	0	0.030	0.015	14.874	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	78	PHE	0	0.006	0.006	12.662	-0.071	-0.071	0.000	0.000	0.000	0.000
68	A	79	LYS	1	0.943	0.970	13.883	0.191	0.191	0.000	0.000	0.000	0.000
69	A	80	SER	0	-0.033	-0.022	14.776	0.006	0.006	0.000	0.000	0.000	0.000
70	A	81	GLU	-1	-0.820	-0.904	8.285	-1.334	-1.334	0.000	0.000	0.000	0.000
71	A	82	VAL	0	-0.052	-0.030	10.857	-0.105	-0.105	0.000	0.000	0.000	0.000
72	A	83	ALA	0	-0.011	-0.014	13.100	0.010	0.010	0.000	0.000	0.000	0.000
73	A	84	ASP	-1	-0.884	-0.935	10.034	-0.654	-0.654	0.000	0.000	0.000	0.000
74	A	85	SER	0	-0.097	-0.049	9.748	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	86	PHE	0	0.013	-0.005	10.821	0.084	0.084	0.000	0.000	0.000	0.000
76	A	87	LEU	0	-0.004	0.002	13.867	0.061	0.061	0.000	0.000	0.000	0.000
77	A	88	ALA	0	-0.073	-0.038	10.064	0.059	0.059	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.972	-0.993	12.088	-0.178	-0.178	0.000	0.000	0.000	0.000
79	A	90	LYS	1	0.900	0.964	13.598	0.292	0.292	0.000	0.000	0.000	0.000
80	A	91	ARG	1	0.932	0.972	10.167	0.242	0.242	0.000	0.000	0.000	0.000
81	A	92	GLU	-1	-0.882	-0.955	16.144	-0.123	-0.123	0.000	0.000	0.000	0.000
82	A	93	GLN	0	0.012	0.009	18.969	0.029	0.029	0.000	0.000	0.000	0.000
83	A	94	VAL	0	-0.011	-0.006	18.448	0.017	0.017	0.000	0.000	0.000	0.000
84	A	95	TYR	0	-0.012	-0.024	15.966	0.020	0.020	0.000	0.000	0.000	0.000
85	A	96	SER	0	0.020	0.026	21.453	0.015	0.015	0.000	0.000	0.000	0.000
86	A	97	LYS	1	0.906	0.952	24.364	0.085	0.085	0.000	0.000	0.000	0.000
87	A	98	LEU	0	-0.014	-0.001	21.916	0.007	0.007	0.000	0.000	0.000	0.000
88	A	99	MET	0	0.012	-0.004	24.854	0.008	0.008	0.000	0.000	0.000	0.000
89	A	100	GLN	0	0.035	0.019	27.276	0.004	0.004	0.000	0.000	0.000	0.000
90	A	101	LEU	0	-0.010	-0.008	27.882	0.004	0.004	0.000	0.000	0.000	0.000
91	A	102	ILE	0	-0.046	-0.009	26.570	0.004	0.004	0.000	0.000	0.000	0.000
92	A	103	LEU	0	-0.014	-0.019	30.456	0.004	0.004	0.000	0.000	0.000	0.000
93	A	104	GLY	0	0.004	0.026	33.094	0.002	0.002	0.000	0.000	0.000	0.000
94	A	105	PRO	0	0.011	-0.010	35.106	0.002	0.002	0.000	0.000	0.000	0.000
95	A	106	GLN	0	-0.051	-0.027	36.515	0.002	0.002	0.000	0.000	0.000	0.000
96	A	107	PRO	0	0.018	0.032	34.085	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	108	SER	0	0.015	0.011	30.268	0.002	0.002	0.000	0.000	0.000	0.000
98	A	109	VAL	0	0.086	0.019	30.931	0.000	0.000	0.000	0.000	0.000	0.000
99	A	110	LYS	1	0.894	0.958	25.929	0.049	0.049	0.000	0.000	0.000	0.000
100	A	111	ALA	0	0.040	0.007	26.462	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	112	MET	0	0.040	0.014	26.026	0.001	0.001	0.000	0.000	0.000	0.000
102	A	113	GLN	0	0.032	0.015	25.670	0.000	0.000	0.000	0.000	0.000	0.000
103	A	114	LEU	0	-0.013	-0.001	22.051	0.003	0.003	0.000	0.000	0.000	0.000
104	A	115	TYR	0	0.019	0.013	21.884	0.000	0.000	0.000	0.000	0.000	0.000
105	A	116	MET	0	-0.002	-0.014	22.469	0.006	0.006	0.000	0.000	0.000	0.000
106	A	117	GLN	0	0.010	0.000	20.980	0.003	0.003	0.000	0.000	0.000	0.000
107	A	118	ARG	1	0.864	0.960	13.495	0.009	0.009	0.000	0.000	0.000	0.000
108	A	119	PHE	0	-0.046	-0.036	17.789	0.010	0.010	0.000	0.000	0.000	0.000
109	A	120	GLY	0	0.003	0.015	20.120	0.011	0.011	0.000	0.000	0.000	0.000
110	A	121	LEU	0	-0.022	-0.017	21.168	0.004	0.004	0.000	0.000	0.000	0.000
111	A	122	LEU	0	-0.051	-0.019	24.499	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	123	THR	0	-0.003	-0.004	25.414	0.005	0.005	0.000	0.000	0.000	0.000
113	A	124	ASP	-1	-0.906	-0.941	27.824	0.000	0.000	0.000	0.000	0.000	0.000
114	A	125	LYS	1	0.923	0.947	29.328	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.958	0.967	29.879	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	127	VAL	0	0.001	0.008	33.161	0.003	0.003	0.000	0.000	0.000	0.000
117	A	128	ILE	0	-0.023	-0.011	31.228	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	129	GLU	-1	-0.941	-0.968	35.797	0.014	0.014	0.000	0.000	0.000	0.000
119	A	130	GLY	0	-0.002	0.007	38.418	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	131	ASP	-1	-0.869	-0.962	38.929	0.022	0.022	0.000	0.000	0.000	0.000
121	A	132	LEU	0	-0.056	0.002	35.617	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	133	NME	0	-0.075	-0.036	34.828	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:12:ACE )