FMO DATABASE

FMODB ID: GQ931

Calculation Name: 1AYY-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AYY

Chain ID: A

ChEMBL ID:

UniProt ID: Q47898

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	140
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1154020.080756
FMO2-HF: Nuclear repulsion	1099844.828582
FMO2-HF: Total energy	-54175.252174
FMO2-MP2: Total energy	-54331.616759

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.
1.366	2.194	-0.006	-0.337	-0.485	0

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 : 0.025 / q_NPA : 0.005

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	A	3	ASN	0	0.015	0.012	3.836	0.952	1.780	-0.006	-0.337	-0.485
4	A	4	LYS	1	0.975	1.016	6.609	0.653	0.653	0.000	0.000	0.000
5	A	5	PRO	0	-0.004	-0.016	8.755	0.082	0.082	0.000	0.000	0.000
6	A	6	ILE	0	0.014	-0.008	11.334	0.022	0.022	0.000	0.000	0.000
7	A	7	VAL	0	-0.003	0.003	13.433	-0.009	-0.009	0.000	0.000	0.000
8	A	8	LEU	0	-0.022	-0.013	16.528	0.006	0.006	0.000	0.000	0.000
9	A	9	SER	0	-0.005	0.011	19.073	0.007	0.007	0.000	0.000	0.000
10	A	10	THR	0	0.007	-0.002	22.886	0.002	0.002	0.000	0.000	0.000
11	A	11	TRP	0	0.034	0.015	25.653	0.007	0.007	0.000	0.000	0.000
12	A	12	ASN	0	0.045	0.015	26.719	-0.009	-0.009	0.000	0.000	0.000
13	A	13	PHE	0	0.042	0.034	28.005	-0.002	-0.002	0.000	0.000	0.000
14	A	14	GLY	0	0.043	0.015	25.588	0.001	0.001	0.000	0.000	0.000
15	A	15	LEU	0	-0.042	-0.023	22.929	-0.009	-0.009	0.000	0.000	0.000
16	A	16	HIS	0	0.049	0.003	24.503	-0.002	-0.002	0.000	0.000	0.000
17	A	17	ALA	0	0.049	0.030	26.141	0.001	0.001	0.000	0.000	0.000
18	A	18	ASN	0	0.017	-0.003	20.862	-0.010	-0.010	0.000	0.000	0.000
19	A	19	VAL	0	-0.032	-0.006	21.676	-0.006	-0.006	0.000	0.000	0.000
20	A	20	GLU	-1	-0.849	-0.926	23.468	-0.061	-0.061	0.000	0.000	0.000
21	A	21	ALA	0	0.018	0.018	20.939	0.000	0.000	0.000	0.000	0.000
22	A	22	TRP	0	0.028	0.005	13.581	-0.007	-0.007	0.000	0.000	0.000
23	A	23	LYS	1	0.855	0.953	19.526	0.061	0.061	0.000	0.000	0.000
24	A	24	VAL	0	0.025	0.029	20.768	0.012	0.012	0.000	0.000	0.000
25	A	25	LEU	0	0.024	0.016	15.674	0.000	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.077	-0.047	16.013	0.007	0.007	0.000	0.000	0.000
27	A	27	LYS	1	0.839	0.913	17.079	0.074	0.074	0.000	0.000	0.000
28	A	28	GLY	0	-0.026	-0.007	16.079	0.012	0.012	0.000	0.000	0.000
29	A	29	GLY	0	-0.030	-0.018	17.101	0.000	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.984	0.976	18.001	0.085	0.085	0.000	0.000	0.000
31	A	31	ALA	0	0.058	0.015	16.959	0.006	0.006	0.000	0.000	0.000
32	A	32	LEU	0	0.053	0.032	18.891	0.006	0.006	0.000	0.000	0.000
33	A	33	ASP	-1	-0.822	-0.900	22.479	-0.087	-0.087	0.000	0.000	0.000
34	A	34	ALA	0	-0.069	-0.034	20.084	0.010	0.010	0.000	0.000	0.000
35	A	35	VAL	0	0.003	-0.012	20.619	0.006	0.006	0.000	0.000	0.000
36	A	36	GLU	-1	-0.821	-0.880	23.114	-0.078	-0.078	0.000	0.000	0.000
37	A	37	LYS	1	0.915	0.936	25.476	0.088	0.088	0.000	0.000	0.000
38	A	38	GLY	0	0.011	0.018	24.973	0.006	0.006	0.000	0.000	0.000
39	A	39	VAL	0	0.019	-0.001	25.939	0.006	0.006	0.000	0.000	0.000
40	A	40	ARG	1	0.912	0.964	28.249	0.071	0.071	0.000	0.000	0.000
41	A	41	LEU	0	-0.027	0.009	28.576	0.005	0.005	0.000	0.000	0.000
42	A	42	VAL	0	0.002	-0.013	29.545	0.004	0.004	0.000	0.000	0.000
43	A	43	GLU	-1	-0.785	-0.889	32.348	-0.072	-0.072	0.000	0.000	0.000
44	A	44	ASP	-1	-0.855	-0.949	34.442	-0.052	-0.052	0.000	0.000	0.000
45	A	45	ASP	-1	-0.833	-0.888	34.922	-0.046	-0.046	0.000	0.000	0.000
46	A	46	PRO	0	-0.052	-0.022	36.889	-0.001	-0.001	0.000	0.000	0.000
47	A	47	THR	0	-0.093	-0.080	37.669	0.001	0.001	0.000	0.000	0.000
48	A	48	GLU	-1	-0.882	-0.929	33.829	-0.063	-0.063	0.000	0.000	0.000
49	A	49	ARG	1	0.846	0.893	36.966	0.040	0.040	0.000	0.000	0.000
50	A	50	SER	0	-0.106	-0.069	34.328	0.001	0.001	0.000	0.000	0.000
51	A	51	VAL	0	-0.061	-0.035	32.369	-0.004	-0.004	0.000	0.000	0.000
52	A	52	GLY	0	0.065	0.040	35.632	0.002	0.002	0.000	0.000	0.000
53	A	53	TYR	0	-0.044	-0.023	37.617	0.004	0.004	0.000	0.000	0.000
54	A	54	GLY	0	0.050	0.033	39.317	-0.001	-0.001	0.000	0.000	0.000
55	A	55	GLY	0	-0.039	0.000	40.098	0.000	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.824	0.902	39.369	0.052	0.052	0.000	0.000	0.000
57	A	57	PRO	0	-0.020	-0.005	42.863	-0.002	-0.002	0.000	0.000	0.000
58	A	58	ASP	-1	-0.757	-0.873	45.510	-0.042	-0.042	0.000	0.000	0.000
59	A	59	ARG	1	0.918	0.931	46.705	0.038	0.038	0.000	0.000	0.000
60	A	60	ASP	-1	-0.921	-0.962	49.924	-0.033	-0.033	0.000	0.000	0.000
61	A	61	GLY	0	-0.082	-0.033	49.881	0.002	0.002	0.000	0.000	0.000
62	A	62	ARG	1	0.807	0.887	48.034	0.038	0.038	0.000	0.000	0.000
63	A	63	VAL	0	0.017	0.005	42.367	-0.001	-0.001	0.000	0.000	0.000
64	A	64	THR	0	-0.044	0.002	42.108	0.000	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.059	-0.020	37.583	-0.002	-0.002	0.000	0.000	0.000
66	A	66	ASP	-1	-0.832	-0.916	35.865	-0.065	-0.065	0.000	0.000	0.000
67	A	67	ALA	0	-0.041	-0.024	32.188	-0.004	-0.004	0.000	0.000	0.000
68	A	68	CYS	0	-0.035	-0.028	29.583	0.002	0.002	0.000	0.000	0.000
69	A	69	ILE	0	-0.021	-0.005	25.910	-0.007	-0.007	0.000	0.000	0.000
70	A	70	MET	0	-0.008	-0.013	23.623	0.005	0.005	0.000	0.000	0.000
71	A	71	ASP	-1	-0.825	-0.874	22.341	-0.154	-0.154	0.000	0.000	0.000
72	A	72	GLU	-1	-0.942	-0.985	18.143	-0.184	-0.184	0.000	0.000	0.000
73	A	73	ASN	0	-0.097	-0.063	20.039	-0.016	-0.016	0.000	0.000	0.000
74	A	74	TYR	0	-0.023	-0.018	22.256	0.015	0.015	0.000	0.000	0.000
75	A	75	ASN	0	-0.063	-0.011	25.025	0.019	0.019	0.000	0.000	0.000
76	A	76	ILE	0	0.009	-0.023	26.606	-0.008	-0.008	0.000	0.000	0.000
77	A	77	GLY	0	0.036	0.014	29.039	0.008	0.008	0.000	0.000	0.000
78	A	78	SER	0	-0.032	-0.023	31.160	-0.005	-0.005	0.000	0.000	0.000
79	A	79	VAL	0	-0.006	-0.003	33.763	0.005	0.005	0.000	0.000	0.000
80	A	80	ALA	0	0.004	-0.003	36.490	-0.003	-0.003	0.000	0.000	0.000
81	A	81	CYS	0	-0.001	-0.014	38.949	0.004	0.004	0.000	0.000	0.000
82	A	82	MET	0	0.019	0.041	38.243	0.003	0.003	0.000	0.000	0.000
83	A	83	GLU	-1	-0.777	-0.888	42.161	-0.040	-0.040	0.000	0.000	0.000
84	A	84	HIS	0	-0.013	-0.032	44.525	0.001	0.001	0.000	0.000	0.000
85	A	85	ILE	0	0.024	0.025	38.855	0.001	0.001	0.000	0.000	0.000
86	A	86	LYS	1	0.905	0.967	38.161	0.042	0.042	0.000	0.000	0.000
87	A	87	ASN	0	-0.070	-0.052	34.334	0.002	0.002	0.000	0.000	0.000
88	A	88	PRO	0	0.030	0.003	34.866	0.000	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.030	0.018	28.486	-0.002	-0.002	0.000	0.000	0.000
90	A	90	SER	0	-0.016	-0.016	31.425	-0.002	-0.002	0.000	0.000	0.000
91	A	91	VAL	0	-0.013	0.006	33.090	0.001	0.001	0.000	0.000	0.000
92	A	92	ALA	0	0.005	0.011	32.123	0.001	0.001	0.000	0.000	0.000
93	A	93	ARG	1	0.785	0.853	26.337	0.088	0.088	0.000	0.000	0.000
94	A	94	ALA	0	-0.008	0.001	31.475	0.001	0.001	0.000	0.000	0.000
95	A	95	VAL	0	-0.040	-0.015	34.770	0.003	0.003	0.000	0.000	0.000
96	A	96	MET	0	0.022	0.014	27.446	-0.002	-0.002	0.000	0.000	0.000
97	A	97	GLU	-1	-0.973	-0.981	29.401	-0.078	-0.078	0.000	0.000	0.000
98	A	98	LYS	1	0.872	0.931	32.956	0.062	0.062	0.000	0.000	0.000
99	A	99	THR	0	-0.045	-0.006	36.153	0.005	0.005	0.000	0.000	0.000
100	A	100	PRO	0	-0.021	0.004	36.388	-0.003	-0.003	0.000	0.000	0.000
101	A	101	HIS	0	-0.017	-0.013	37.818	-0.002	-0.002	0.000	0.000	0.000
102	A	102	VAL	0	0.081	0.030	33.085	-0.002	-0.002	0.000	0.000	0.000
103	A	103	MET	0	-0.055	-0.028	34.545	-0.004	-0.004	0.000	0.000	0.000
104	A	104	LEU	0	-0.019	0.007	37.021	0.004	0.004	0.000	0.000	0.000
105	A	105	VAL	0	0.012	-0.008	39.535	-0.003	-0.003	0.000	0.000	0.000
106	A	106	GLY	0	0.018	0.018	42.117	0.002	0.002	0.000	0.000	0.000
107	A	107	ASP	-1	-0.883	-0.953	44.771	-0.039	-0.039	0.000	0.000	0.000
108	A	108	GLY	0	0.032	0.022	45.449	0.000	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.021	-0.009	40.858	-0.001	-0.001	0.000	0.000	0.000
110	A	110	LEU	0	-0.002	-0.004	42.217	0.000	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.939	-0.968	44.296	-0.036	-0.036	0.000	0.000	0.000
112	A	112	PHE	0	0.012	0.010	37.904	0.001	0.001	0.000	0.000	0.000
113	A	113	ALA	0	0.037	0.035	40.697	0.000	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.012	-0.015	41.688	0.001	0.001	0.000	0.000	0.000
115	A	115	SER	0	-0.125	-0.069	43.358	0.001	0.001	0.000	0.000	0.000
116	A	116	GLN	0	-0.023	-0.025	38.728	-0.001	-0.001	0.000	0.000	0.000
117	A	117	GLY	0	-0.035	-0.005	40.706	0.000	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.079	-0.021	35.929	0.000	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.977	0.980	41.633	0.034	0.034	0.000	0.000	0.000
120	A	120	LYS	1	0.949	0.986	43.555	0.032	0.032	0.000	0.000	0.000
121	A	121	GLU	-1	-0.976	-1.011	42.286	-0.038	-0.038	0.000	0.000	0.000
122	A	122	ASN	0	0.000	-0.006	46.013	-0.002	-0.002	0.000	0.000	0.000
123	A	123	LEU	0	0.005	-0.001	41.302	0.000	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.035	0.034	44.154	-0.001	-0.001	0.000	0.000	0.000
125	A	125	THR	0	0.065	0.031	44.044	0.002	0.002	0.000	0.000	0.000
126	A	126	ALA	0	0.024	-0.003	47.084	0.000	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.887	-0.953	44.537	-0.037	-0.037	0.000	0.000	0.000
128	A	128	SER	0	-0.006	-0.013	43.955	0.000	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.873	-0.931	46.959	-0.028	-0.028	0.000	0.000	0.000
130	A	130	LYS	1	0.765	0.879	50.363	0.029	0.029	0.000	0.000	0.000
131	A	131	GLU	-1	-0.713	-0.825	45.256	-0.040	-0.040	0.000	0.000	0.000
132	A	132	TRP	0	-0.009	0.014	49.101	0.001	0.001	0.000	0.000	0.000
133	A	133	LYS	1	0.911	0.945	50.343	0.027	0.027	0.000	0.000	0.000
134	A	134	GLU	-1	-0.935	-0.961	51.966	-0.026	-0.026	0.000	0.000	0.000
135	A	135	TRP	0	0.030	0.003	49.475	0.001	0.001	0.000	0.000	0.000
136	A	136	LEU	0	-0.033	-0.100	52.167	0.000	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.890	0.968	54.775	0.024	0.024	0.000	0.000	0.000
138	A	138	THR	0	-0.031	-0.010	52.697	0.001	0.001	0.000	0.000	0.000
139	A	139	SER	0	-0.062	-0.011	52.350	0.000	0.000	0.000	0.000	0.000
140	A	140	NME	0	-0.032	0.063	53.023	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 )