FMO DATABASE

FMODB ID: VQ9Y1

Calculation Name: 6AO9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6AO9

Chain ID: A

ChEMBL ID:

UniProt ID: A0A060

Base Structure: X-ray

Registration Date: 2023-09-23

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	175
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1818470.413397
FMO2-HF: Nuclear repulsion	1749825.566802
FMO2-HF: Total energy	-68644.846595
FMO2-MP2: Total energy	-68843.942577

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:443:THR)

Summations of interaction energy for fragment #1(A:443:THR)

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.
-6.111	-2.446	1.04	-2.121	-2.582	-0.013

Interaction energy analysis for fragmet #1(A:443:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.029

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	445	ALA	0	-0.028	-0.013	2.558	-3.693	-0.351	1.043	-2.093	-2.291	-0.013
4	A	446	LYS	1	0.941	0.958	4.722	1.077	1.159	-0.001	-0.002	-0.078	0.000
5	A	447	GLU	-1	-0.829	-0.883	6.882	-1.679	-1.679	0.000	0.000	0.000	0.000
6	A	448	TYR	0	-0.082	-0.050	9.337	0.197	0.197	0.000	0.000	0.000	0.000
7	A	449	GLU	-1	-0.900	-0.959	13.360	-0.408	-0.408	0.000	0.000	0.000	0.000
8	A	450	SER	0	-0.076	-0.049	16.846	0.025	0.025	0.000	0.000	0.000	0.000
9	A	451	VAL	0	-0.009	0.016	15.236	0.032	0.032	0.000	0.000	0.000	0.000
10	A	452	THR	0	-0.006	-0.023	18.643	0.011	0.011	0.000	0.000	0.000	0.000
11	A	453	VAL	0	-0.011	0.008	18.005	0.006	0.006	0.000	0.000	0.000	0.000
12	A	454	PHE	0	-0.024	-0.024	20.665	0.031	0.031	0.000	0.000	0.000	0.000
13	A	455	PHE	0	0.063	0.031	20.050	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	456	SER	0	0.002	0.000	24.533	0.029	0.029	0.000	0.000	0.000	0.000
15	A	457	ASP	-1	-0.717	-0.808	26.830	-0.224	-0.224	0.000	0.000	0.000	0.000
16	A	458	ILE	0	-0.012	-0.011	29.395	0.016	0.016	0.000	0.000	0.000	0.000
17	A	459	THR	0	-0.031	-0.036	32.823	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	460	ASN	0	-0.003	-0.017	35.905	0.003	0.003	0.000	0.000	0.000	0.000
19	A	461	PHE	0	0.111	0.067	31.204	0.011	0.011	0.000	0.000	0.000	0.000
20	A	462	THR	0	0.032	0.024	33.689	0.007	0.007	0.000	0.000	0.000	0.000
21	A	463	VAL	0	0.015	0.008	35.641	0.007	0.007	0.000	0.000	0.000	0.000
22	A	464	ILE	0	0.001	0.013	37.667	0.009	0.009	0.000	0.000	0.000	0.000
23	A	465	SER	0	0.003	-0.025	34.929	0.009	0.009	0.000	0.000	0.000	0.000
24	A	466	SER	0	-0.115	-0.059	37.295	0.007	0.007	0.000	0.000	0.000	0.000
25	A	467	ARG	1	0.830	0.919	39.864	0.079	0.079	0.000	0.000	0.000	0.000
26	A	468	THR	0	-0.023	-0.015	38.887	0.008	0.008	0.000	0.000	0.000	0.000
27	A	469	SER	0	0.008	0.019	39.264	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	470	THR	0	0.108	0.022	33.500	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	471	LYS	1	0.961	0.984	34.726	0.016	0.016	0.000	0.000	0.000	0.000
30	A	472	ASP	-1	-0.872	-0.943	35.766	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	473	MET	0	-0.009	0.001	33.961	0.003	0.003	0.000	0.000	0.000	0.000
32	A	474	MET	0	-0.001	0.002	30.629	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	475	ALA	0	-0.017	0.000	31.614	0.003	0.003	0.000	0.000	0.000	0.000
34	A	476	THR	0	0.007	-0.003	33.740	0.005	0.005	0.000	0.000	0.000	0.000
35	A	477	LEU	0	0.004	0.007	28.699	0.000	0.000	0.000	0.000	0.000	0.000
36	A	478	ASN	0	0.008	0.009	28.410	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	479	LYS	1	0.861	0.941	30.027	0.040	0.040	0.000	0.000	0.000	0.000
38	A	480	LEU	0	0.014	0.007	30.343	0.003	0.003	0.000	0.000	0.000	0.000
39	A	481	TRP	0	0.013	-0.011	25.996	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	482	LEU	0	-0.003	0.012	27.521	0.004	0.004	0.000	0.000	0.000	0.000
41	A	483	GLU	-1	-0.934	-0.970	29.499	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	484	TYR	0	-0.030	-0.039	26.280	0.003	0.003	0.000	0.000	0.000	0.000
43	A	485	ASP	-1	-0.819	-0.896	24.735	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	486	ALA	0	-0.048	-0.021	26.392	0.009	0.009	0.000	0.000	0.000	0.000
45	A	487	ILE	0	-0.033	-0.019	29.018	0.005	0.005	0.000	0.000	0.000	0.000
46	A	488	ALA	0	0.023	0.001	23.488	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	489	LYS	1	0.960	0.978	24.697	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	490	ARG	1	0.842	0.939	25.714	0.047	0.047	0.000	0.000	0.000	0.000
49	A	491	TRP	0	-0.048	-0.035	26.470	0.004	0.004	0.000	0.000	0.000	0.000
50	A	492	GLY	0	-0.021	0.003	22.737	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	493	VAL	0	-0.064	-0.027	21.133	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	494	TYR	0	0.024	0.015	13.200	0.016	0.016	0.000	0.000	0.000	0.000
53	A	495	LYS	1	0.862	0.914	18.574	0.019	0.019	0.000	0.000	0.000	0.000
54	A	496	VAL	0	-0.033	-0.022	14.196	0.022	0.022	0.000	0.000	0.000	0.000
55	A	497	GLU	-1	-0.890	-0.948	15.907	-0.486	-0.486	0.000	0.000	0.000	0.000
56	A	498	THR	0	-0.066	-0.036	18.383	0.003	0.003	0.000	0.000	0.000	0.000
57	A	499	ILE	0	0.017	0.022	18.944	0.017	0.017	0.000	0.000	0.000	0.000
58	A	500	GLY	0	-0.022	-0.007	22.942	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	501	ASP	-1	-0.825	-0.943	26.648	-0.172	-0.172	0.000	0.000	0.000	0.000
60	A	502	ALA	0	0.027	0.017	24.233	0.006	0.006	0.000	0.000	0.000	0.000
61	A	503	TYR	0	-0.026	-0.017	22.890	0.010	0.010	0.000	0.000	0.000	0.000
62	A	504	LEU	0	0.025	0.016	17.095	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	505	GLY	0	-0.006	-0.013	19.578	0.022	0.022	0.000	0.000	0.000	0.000
64	A	506	VAL	0	-0.026	-0.010	15.262	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	507	THR	0	-0.002	-0.013	18.712	0.040	0.040	0.000	0.000	0.000	0.000
66	A	508	GLY	0	0.018	0.001	18.020	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	509	ALA	0	0.027	0.024	12.709	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	510	PRO	0	-0.014	-0.003	11.320	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	511	ASP	-1	-0.898	-0.940	12.760	0.043	0.043	0.000	0.000	0.000	0.000
70	A	512	VAL	0	-0.008	-0.007	14.865	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	513	VAL	0	-0.029	-0.020	17.226	0.050	0.050	0.000	0.000	0.000	0.000
72	A	514	PRO	0	0.005	0.000	20.963	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	515	ASP	-1	-0.829	-0.912	23.543	-0.122	-0.122	0.000	0.000	0.000	0.000
74	A	516	HIS	0	0.060	0.052	20.941	0.013	0.013	0.000	0.000	0.000	0.000
75	A	517	ALA	0	0.073	0.048	22.989	0.003	0.003	0.000	0.000	0.000	0.000
76	A	518	GLU	-1	-0.906	-0.967	25.487	-0.096	-0.096	0.000	0.000	0.000	0.000
77	A	519	ARG	1	0.853	0.923	23.657	0.093	0.093	0.000	0.000	0.000	0.000
78	A	520	ALA	0	0.034	0.024	23.674	0.010	0.010	0.000	0.000	0.000	0.000
79	A	521	CYS	0	-0.017	-0.006	25.631	0.002	0.002	0.000	0.000	0.000	0.000
80	A	522	ASN	0	0.010	0.006	29.188	0.014	0.014	0.000	0.000	0.000	0.000
81	A	523	PHE	0	-0.015	0.006	25.631	0.011	0.011	0.000	0.000	0.000	0.000
82	A	524	ALA	0	0.039	0.014	28.740	0.006	0.006	0.000	0.000	0.000	0.000
83	A	525	VAL	0	-0.018	-0.017	30.037	0.007	0.007	0.000	0.000	0.000	0.000
84	A	526	ASP	-1	-0.765	-0.867	31.789	-0.062	-0.062	0.000	0.000	0.000	0.000
85	A	527	ILE	0	-0.025	0.002	28.818	0.009	0.009	0.000	0.000	0.000	0.000
86	A	528	ILE	0	-0.008	-0.005	32.249	0.006	0.006	0.000	0.000	0.000	0.000
87	A	529	GLU	-1	-0.887	-0.944	35.101	-0.064	-0.064	0.000	0.000	0.000	0.000
88	A	530	MET	0	-0.031	0.001	32.260	0.006	0.006	0.000	0.000	0.000	0.000
89	A	531	ILE	0	0.010	-0.016	33.186	0.005	0.005	0.000	0.000	0.000	0.000
90	A	532	LYS	1	0.815	0.920	36.848	0.081	0.081	0.000	0.000	0.000	0.000
91	A	533	SER	0	-0.067	-0.029	39.810	0.005	0.005	0.000	0.000	0.000	0.000
92	A	534	PHE	0	0.008	0.017	34.699	0.006	0.006	0.000	0.000	0.000	0.000
93	A	535	LYS	1	0.890	0.952	38.765	0.046	0.046	0.000	0.000	0.000	0.000
94	A	536	THR	0	0.030	0.001	37.532	0.004	0.004	0.000	0.000	0.000	0.000
95	A	537	ILE	0	-0.022	-0.007	37.408	0.006	0.006	0.000	0.000	0.000	0.000
96	A	538	THR	0	-0.013	-0.012	39.528	0.004	0.004	0.000	0.000	0.000	0.000
97	A	539	GLY	0	-0.003	0.005	42.025	0.001	0.001	0.000	0.000	0.000	0.000
98	A	540	GLU	-1	-0.866	-0.915	41.569	-0.066	-0.066	0.000	0.000	0.000	0.000
99	A	541	SER	0	-0.014	-0.014	40.865	0.003	0.003	0.000	0.000	0.000	0.000
100	A	542	ILE	0	0.005	0.004	34.436	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	543	ASN	0	0.002	-0.004	37.408	0.003	0.003	0.000	0.000	0.000	0.000
102	A	544	ILE	0	0.041	0.029	31.231	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	545	ARG	1	0.778	0.884	30.417	0.225	0.225	0.000	0.000	0.000	0.000
104	A	546	ILE	0	0.041	0.019	28.115	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	547	GLY	0	-0.009	0.001	27.791	0.010	0.010	0.000	0.000	0.000	0.000
106	A	548	LEU	0	-0.021	-0.012	24.963	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	549	ASN	0	-0.002	-0.003	22.124	0.040	0.040	0.000	0.000	0.000	0.000
108	A	550	SER	0	-0.019	-0.005	21.978	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	551	GLY	0	-0.004	0.012	20.548	0.017	0.017	0.000	0.000	0.000	0.000
110	A	552	PRO	0	0.040	0.040	16.429	0.005	0.005	0.000	0.000	0.000	0.000
111	A	553	VAL	0	-0.069	-0.019	12.658	0.021	0.021	0.000	0.000	0.000	0.000
112	A	554	THR	0	0.064	0.018	8.676	0.042	0.042	0.000	0.000	0.000	0.000
113	A	555	ALA	0	-0.014	-0.019	8.665	0.139	0.139	0.000	0.000	0.000	0.000
114	A	556	GLY	0	0.008	-0.002	5.176	-0.387	-0.387	0.000	0.000	0.000	0.000
115	A	557	VAL	0	-0.040	-0.014	4.229	0.288	0.454	-0.001	-0.011	-0.154	0.000
116	A	558	LEU	0	-0.006	-0.002	4.516	-1.771	-1.696	-0.001	-0.015	-0.059	0.000
117	A	559	GLY	0	-0.001	-0.008	7.030	0.615	0.615	0.000	0.000	0.000	0.000
118	A	560	ASP	-1	-0.869	-0.916	8.426	-0.839	-0.839	0.000	0.000	0.000	0.000
119	A	561	LEU	0	-0.062	-0.044	11.638	0.128	0.128	0.000	0.000	0.000	0.000
120	A	562	ASN	0	-0.044	-0.014	13.360	0.095	0.095	0.000	0.000	0.000	0.000
121	A	563	PRO	0	0.026	0.001	7.807	-0.134	-0.134	0.000	0.000	0.000	0.000
122	A	564	HIS	0	-0.010	-0.005	9.292	0.257	0.257	0.000	0.000	0.000	0.000
123	A	565	TRP	0	0.009	0.007	7.687	-0.335	-0.335	0.000	0.000	0.000	0.000
124	A	566	CYS	0	0.016	0.015	9.281	0.104	0.104	0.000	0.000	0.000	0.000
125	A	567	LEU	0	0.002	-0.003	10.186	-0.224	-0.224	0.000	0.000	0.000	0.000
126	A	568	VAL	0	0.029	0.014	10.787	0.071	0.071	0.000	0.000	0.000	0.000
127	A	569	GLY	0	0.063	0.018	13.443	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	570	ASP	-1	-0.902	-0.960	16.067	-0.477	-0.477	0.000	0.000	0.000	0.000
129	A	571	THR	0	-0.052	-0.042	17.894	0.094	0.094	0.000	0.000	0.000	0.000
130	A	572	VAL	0	0.065	0.031	15.699	0.080	0.080	0.000	0.000	0.000	0.000
131	A	573	ASN	0	0.035	0.011	19.026	0.057	0.057	0.000	0.000	0.000	0.000
132	A	574	THR	0	-0.027	-0.021	21.504	0.070	0.070	0.000	0.000	0.000	0.000
133	A	575	ALA	0	0.002	0.006	21.954	0.045	0.045	0.000	0.000	0.000	0.000
134	A	576	SER	0	0.039	0.039	22.979	0.037	0.037	0.000	0.000	0.000	0.000
135	A	577	ARG	1	0.975	0.991	24.631	0.424	0.424	0.000	0.000	0.000	0.000
136	A	578	MET	0	-0.076	-0.028	26.958	0.039	0.039	0.000	0.000	0.000	0.000
137	A	579	GLU	-1	-0.820	-0.924	26.562	-0.261	-0.261	0.000	0.000	0.000	0.000
138	A	580	SER	0	-0.079	-0.037	28.718	0.023	0.023	0.000	0.000	0.000	0.000
139	A	581	THR	0	-0.060	-0.049	30.595	0.017	0.017	0.000	0.000	0.000	0.000
140	A	582	SER	0	-0.037	-0.007	31.849	0.018	0.018	0.000	0.000	0.000	0.000
141	A	583	LYS	1	0.909	0.948	33.757	0.135	0.135	0.000	0.000	0.000	0.000
142	A	584	ALA	0	0.021	0.010	35.996	0.000	0.000	0.000	0.000	0.000	0.000
143	A	585	GLY	0	0.009	0.015	36.623	0.005	0.005	0.000	0.000	0.000	0.000
144	A	586	HIS	0	-0.102	-0.058	35.973	0.007	0.007	0.000	0.000	0.000	0.000
145	A	587	ILE	0	0.046	0.034	30.634	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	588	HIS	1	0.787	0.888	31.327	0.226	0.226	0.000	0.000	0.000	0.000
147	A	589	ILE	0	-0.002	0.000	29.197	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	590	SER	0	0.091	0.017	26.323	0.019	0.019	0.000	0.000	0.000	0.000
149	A	591	GLU	-1	-0.842	-0.929	29.347	-0.201	-0.201	0.000	0.000	0.000	0.000
150	A	592	SER	0	-0.034	-0.035	24.739	0.021	0.021	0.000	0.000	0.000	0.000
151	A	593	THR	0	0.026	-0.002	25.517	0.006	0.006	0.000	0.000	0.000	0.000
152	A	594	TYR	0	0.016	-0.001	27.658	0.022	0.022	0.000	0.000	0.000	0.000
153	A	595	HIS	0	-0.024	-0.023	30.156	0.027	0.027	0.000	0.000	0.000	0.000
154	A	596	PHE	0	-0.008	0.012	24.352	0.014	0.014	0.000	0.000	0.000	0.000
155	A	597	ILE	0	-0.004	0.003	29.038	0.018	0.018	0.000	0.000	0.000	0.000
156	A	598	LYS	1	0.900	0.961	31.684	0.167	0.167	0.000	0.000	0.000	0.000
157	A	599	SER	0	-0.070	-0.053	34.718	0.012	0.012	0.000	0.000	0.000	0.000
158	A	600	LYS	1	0.937	0.977	33.378	0.103	0.103	0.000	0.000	0.000	0.000
159	A	601	PHE	0	0.018	0.015	31.719	0.006	0.006	0.000	0.000	0.000	0.000
160	A	602	VAL	0	-0.020	-0.010	36.482	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	603	THR	0	-0.021	-0.016	35.294	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	604	GLN	0	0.015	0.006	38.140	0.006	0.006	0.000	0.000	0.000	0.000
163	A	605	PRO	0	-0.009	0.000	38.166	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	606	LEU	0	-0.049	-0.020	36.108	0.007	0.007	0.000	0.000	0.000	0.000
165	A	607	ASP	-1	-0.914	-0.947	39.361	-0.136	-0.136	0.000	0.000	0.000	0.000
166	A	617	MET	0	-0.019	-0.020	30.861	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	618	GLN	0	-0.009	0.017	33.654	0.010	0.010	0.000	0.000	0.000	0.000
168	A	619	THR	0	-0.003	0.007	31.758	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	620	TYR	0	0.035	0.005	33.360	0.012	0.012	0.000	0.000	0.000	0.000
170	A	621	TRP	0	0.033	0.016	34.014	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	622	VAL	0	-0.020	-0.018	32.128	0.006	0.006	0.000	0.000	0.000	0.000
172	A	623	LEU	0	-0.009	-0.013	35.361	0.002	0.002	0.000	0.000	0.000	0.000
173	A	624	GLY	0	0.033	0.017	37.382	0.007	0.007	0.000	0.000	0.000	0.000
174	A	625	ARG	1	0.827	0.903	33.216	0.073	0.073	0.000	0.000	0.000	0.000
175	A	626	LYS	1	0.876	0.956	37.916	0.106	0.106	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:443:THR)