FMO DATABASE

FMODB ID: G5JV1

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	OptAll
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	-1818837.973085
FMO2-HF: Nuclear repulsion	1750192.734211
FMO2-HF: Total energy	-68645.238875
FMO2-MP2: Total energy	-68844.347093

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.
-5.861	-2.281	0.514	-1.812	-2.281	-0.016

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 : -0.072 / q_NPA : -0.052

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	-0.038	-0.022	2.706	-4.739	-1.669	0.514	-1.744	-1.841	-0.016
4	A	446	LYS	1	0.902	0.941	3.987	2.002	2.163	0.000	-0.017	-0.143	0.000
5	A	447	GLU	-1	-0.799	-0.871	7.617	-1.001	-1.001	0.000	0.000	0.000	0.000
6	A	448	TYR	0	-0.074	-0.041	9.596	0.066	0.066	0.000	0.000	0.000	0.000
7	A	449	GLU	-1	-0.918	-0.969	13.906	-0.256	-0.256	0.000	0.000	0.000	0.000
8	A	450	SER	0	-0.076	-0.047	17.385	0.032	0.032	0.000	0.000	0.000	0.000
9	A	451	VAL	0	-0.011	0.014	15.729	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	452	THR	0	-0.008	-0.008	19.132	0.038	0.038	0.000	0.000	0.000	0.000
11	A	453	VAL	0	-0.005	0.009	18.261	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	454	PHE	0	-0.022	-0.029	20.928	0.045	0.045	0.000	0.000	0.000	0.000
13	A	455	PHE	0	0.059	0.026	20.127	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	456	SER	0	0.016	0.001	24.559	0.032	0.032	0.000	0.000	0.000	0.000
15	A	457	ASP	-1	-0.759	-0.814	26.916	-0.232	-0.232	0.000	0.000	0.000	0.000
16	A	458	ILE	0	-0.007	-0.007	29.361	0.017	0.017	0.000	0.000	0.000	0.000
17	A	459	THR	0	-0.024	-0.029	32.639	0.004	0.004	0.000	0.000	0.000	0.000
18	A	460	ASN	0	0.002	-0.013	35.715	0.004	0.004	0.000	0.000	0.000	0.000
19	A	461	PHE	0	0.097	0.048	31.509	0.009	0.009	0.000	0.000	0.000	0.000
20	A	462	THR	0	0.038	0.023	33.392	0.005	0.005	0.000	0.000	0.000	0.000
21	A	463	VAL	0	0.013	0.011	35.551	0.005	0.005	0.000	0.000	0.000	0.000
22	A	464	ILE	0	0.005	0.018	37.364	0.007	0.007	0.000	0.000	0.000	0.000
23	A	465	SER	0	0.020	-0.006	35.019	0.004	0.004	0.000	0.000	0.000	0.000
24	A	466	SER	0	-0.114	-0.061	37.389	0.006	0.006	0.000	0.000	0.000	0.000
25	A	467	ARG	1	0.822	0.898	40.037	0.112	0.112	0.000	0.000	0.000	0.000
26	A	468	THR	0	-0.022	-0.029	38.980	0.008	0.008	0.000	0.000	0.000	0.000
27	A	469	SER	0	-0.014	-0.029	38.781	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	470	THR	0	0.086	0.018	32.915	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	471	LYS	1	0.905	0.956	34.247	0.090	0.090	0.000	0.000	0.000	0.000
30	A	472	ASP	-1	-0.803	-0.865	35.348	-0.105	-0.105	0.000	0.000	0.000	0.000
31	A	473	MET	0	0.022	0.026	33.931	0.001	0.001	0.000	0.000	0.000	0.000
32	A	474	MET	0	0.025	0.009	30.203	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	475	ALA	0	-0.017	0.005	31.352	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	476	THR	0	-0.009	-0.018	33.449	0.003	0.003	0.000	0.000	0.000	0.000
35	A	477	LEU	0	-0.012	0.007	28.594	0.001	0.001	0.000	0.000	0.000	0.000
36	A	478	ASN	0	-0.041	-0.032	28.054	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	479	LYS	1	0.817	0.916	29.758	0.119	0.119	0.000	0.000	0.000	0.000
38	A	480	LEU	0	0.019	0.004	30.338	0.002	0.002	0.000	0.000	0.000	0.000
39	A	481	TRP	0	0.010	-0.010	25.788	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	482	LEU	0	0.000	0.015	27.039	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	483	GLU	-1	-0.844	-0.921	29.253	-0.123	-0.123	0.000	0.000	0.000	0.000
42	A	484	TYR	0	-0.014	-0.031	26.188	0.009	0.009	0.000	0.000	0.000	0.000
43	A	485	ASP	-1	-0.797	-0.880	23.981	-0.254	-0.254	0.000	0.000	0.000	0.000
44	A	486	ALA	0	-0.054	-0.026	26.003	0.005	0.005	0.000	0.000	0.000	0.000
45	A	487	ILE	0	-0.053	-0.027	28.843	0.009	0.009	0.000	0.000	0.000	0.000
46	A	488	ALA	0	0.022	0.007	23.416	0.002	0.002	0.000	0.000	0.000	0.000
47	A	489	LYS	1	0.952	0.968	24.453	0.111	0.111	0.000	0.000	0.000	0.000
48	A	490	ARG	1	0.832	0.918	25.454	0.135	0.135	0.000	0.000	0.000	0.000
49	A	491	TRP	0	-0.026	-0.026	26.572	0.012	0.012	0.000	0.000	0.000	0.000
50	A	492	GLY	0	-0.006	0.013	22.561	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	493	VAL	0	-0.046	-0.025	21.235	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	494	TYR	0	0.026	0.020	13.020	0.031	0.031	0.000	0.000	0.000	0.000
53	A	495	LYS	1	0.853	0.903	18.379	0.268	0.268	0.000	0.000	0.000	0.000
54	A	496	VAL	0	-0.032	-0.018	13.851	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	497	GLU	-1	-0.896	-0.955	15.862	-0.641	-0.641	0.000	0.000	0.000	0.000
56	A	498	THR	0	-0.044	-0.029	18.266	0.045	0.045	0.000	0.000	0.000	0.000
57	A	499	ILE	0	-0.006	0.016	19.413	0.009	0.009	0.000	0.000	0.000	0.000
58	A	500	GLY	0	-0.013	-0.011	22.958	0.021	0.021	0.000	0.000	0.000	0.000
59	A	501	ASP	-1	-0.829	-0.952	26.568	-0.221	-0.221	0.000	0.000	0.000	0.000
60	A	502	ALA	0	0.020	0.021	24.311	0.008	0.008	0.000	0.000	0.000	0.000
61	A	503	TYR	0	-0.014	-0.020	23.016	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	504	LEU	0	-0.005	0.007	17.176	0.012	0.012	0.000	0.000	0.000	0.000
63	A	505	GLY	0	0.011	-0.001	19.376	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	506	VAL	0	-0.034	-0.013	15.514	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	507	THR	0	-0.014	-0.016	18.960	0.021	0.021	0.000	0.000	0.000	0.000
66	A	508	GLY	0	-0.003	-0.006	18.230	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	509	ALA	0	0.030	0.025	12.961	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	510	PRO	0	-0.007	0.005	11.135	0.012	0.012	0.000	0.000	0.000	0.000
69	A	511	ASP	-1	-0.886	-0.940	12.807	-0.244	-0.244	0.000	0.000	0.000	0.000
70	A	512	VAL	0	-0.009	-0.007	14.698	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	513	VAL	0	-0.014	-0.010	17.194	0.041	0.041	0.000	0.000	0.000	0.000
72	A	514	PRO	0	-0.002	-0.005	20.967	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	515	ASP	-1	-0.784	-0.870	23.703	-0.169	-0.169	0.000	0.000	0.000	0.000
74	A	516	HIS	0	0.048	0.020	20.847	0.007	0.007	0.000	0.000	0.000	0.000
75	A	517	ALA	0	0.081	0.052	23.207	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	518	GLU	-1	-0.801	-0.884	25.822	-0.124	-0.124	0.000	0.000	0.000	0.000
77	A	519	ARG	1	0.788	0.868	23.581	0.180	0.180	0.000	0.000	0.000	0.000
78	A	520	ALA	0	0.046	0.025	23.995	0.005	0.005	0.000	0.000	0.000	0.000
79	A	521	CYS	0	-0.023	-0.007	25.987	0.004	0.004	0.000	0.000	0.000	0.000
80	A	522	ASN	0	-0.031	-0.021	29.654	0.020	0.020	0.000	0.000	0.000	0.000
81	A	523	PHE	0	-0.012	0.012	25.492	0.010	0.010	0.000	0.000	0.000	0.000
82	A	524	ALA	0	0.034	0.013	29.108	0.006	0.006	0.000	0.000	0.000	0.000
83	A	525	VAL	0	-0.009	-0.010	30.504	0.008	0.008	0.000	0.000	0.000	0.000
84	A	526	ASP	-1	-0.767	-0.850	31.907	-0.125	-0.125	0.000	0.000	0.000	0.000
85	A	527	ILE	0	-0.017	0.010	28.894	0.008	0.008	0.000	0.000	0.000	0.000
86	A	528	ILE	0	0.007	0.003	32.408	0.005	0.005	0.000	0.000	0.000	0.000
87	A	529	GLU	-1	-0.872	-0.924	35.322	-0.101	-0.101	0.000	0.000	0.000	0.000
88	A	530	MET	0	-0.023	0.012	32.012	0.008	0.008	0.000	0.000	0.000	0.000
89	A	531	ILE	0	0.036	0.002	33.302	0.006	0.006	0.000	0.000	0.000	0.000
90	A	532	LYS	1	0.782	0.879	36.790	0.114	0.114	0.000	0.000	0.000	0.000
91	A	533	SER	0	-0.084	-0.037	39.192	0.007	0.007	0.000	0.000	0.000	0.000
92	A	534	PHE	0	-0.006	0.006	34.410	0.003	0.003	0.000	0.000	0.000	0.000
93	A	535	LYS	1	0.796	0.896	38.538	0.097	0.097	0.000	0.000	0.000	0.000
94	A	536	THR	0	0.024	-0.003	37.500	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	537	ILE	0	-0.017	-0.006	37.620	0.006	0.006	0.000	0.000	0.000	0.000
96	A	538	THR	0	-0.023	-0.026	39.508	0.004	0.004	0.000	0.000	0.000	0.000
97	A	539	GLY	0	0.014	0.022	42.067	0.005	0.005	0.000	0.000	0.000	0.000
98	A	540	GLU	-1	-0.795	-0.851	41.424	-0.104	-0.104	0.000	0.000	0.000	0.000
99	A	541	SER	0	0.013	0.003	40.449	0.001	0.001	0.000	0.000	0.000	0.000
100	A	542	ILE	0	0.016	0.013	34.347	0.001	0.001	0.000	0.000	0.000	0.000
101	A	543	ASN	0	-0.025	-0.028	37.340	0.004	0.004	0.000	0.000	0.000	0.000
102	A	544	ILE	0	0.040	0.035	31.280	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	545	ARG	1	0.766	0.874	30.941	0.218	0.218	0.000	0.000	0.000	0.000
104	A	546	ILE	0	0.033	0.012	28.287	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	547	GLY	0	-0.007	0.005	28.002	0.017	0.017	0.000	0.000	0.000	0.000
106	A	548	LEU	0	-0.022	-0.013	25.415	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	549	ASN	0	0.010	0.013	22.656	0.044	0.044	0.000	0.000	0.000	0.000
108	A	550	SER	0	0.006	0.023	22.648	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	551	GLY	0	-0.001	0.013	21.315	0.025	0.025	0.000	0.000	0.000	0.000
110	A	552	PRO	0	0.054	0.040	17.038	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	553	VAL	0	-0.074	-0.026	13.477	0.022	0.022	0.000	0.000	0.000	0.000
112	A	554	THR	0	0.045	0.016	9.573	0.010	0.010	0.000	0.000	0.000	0.000
113	A	555	ALA	0	-0.020	-0.019	9.420	0.043	0.043	0.000	0.000	0.000	0.000
114	A	556	GLY	0	0.021	0.003	5.761	-0.318	-0.318	0.000	0.000	0.000	0.000
115	A	557	VAL	0	-0.030	-0.010	3.825	0.554	0.803	0.001	-0.026	-0.223	0.000
116	A	558	LEU	0	0.013	0.010	4.334	-2.002	-1.902	-0.001	-0.025	-0.074	0.000
117	A	559	GLY	0	0.007	-0.012	6.924	0.312	0.312	0.000	0.000	0.000	0.000
118	A	560	ASP	-1	-0.847	-0.913	8.010	-0.761	-0.761	0.000	0.000	0.000	0.000
119	A	561	LEU	0	-0.037	-0.015	11.598	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	562	ASN	0	-0.046	-0.047	12.683	0.184	0.184	0.000	0.000	0.000	0.000
121	A	563	PRO	0	-0.024	-0.002	7.659	-0.049	-0.049	0.000	0.000	0.000	0.000
122	A	564	HIS	0	-0.026	-0.002	9.042	0.232	0.232	0.000	0.000	0.000	0.000
123	A	565	TRP	0	0.006	0.000	7.341	-0.340	-0.340	0.000	0.000	0.000	0.000
124	A	566	CYS	0	0.001	0.001	9.110	0.259	0.259	0.000	0.000	0.000	0.000
125	A	567	LEU	0	0.018	0.001	10.344	-0.143	-0.143	0.000	0.000	0.000	0.000
126	A	568	VAL	0	0.004	0.004	11.517	0.075	0.075	0.000	0.000	0.000	0.000
127	A	569	GLY	0	0.094	0.042	14.018	0.003	0.003	0.000	0.000	0.000	0.000
128	A	570	ASP	-1	-0.801	-0.895	16.869	-0.329	-0.329	0.000	0.000	0.000	0.000
129	A	571	THR	0	-0.046	-0.035	18.581	0.059	0.059	0.000	0.000	0.000	0.000
130	A	572	VAL	0	0.061	0.029	16.135	0.044	0.044	0.000	0.000	0.000	0.000
131	A	573	ASN	0	-0.012	-0.016	19.614	0.007	0.007	0.000	0.000	0.000	0.000
132	A	574	THR	0	-0.038	-0.027	22.026	0.047	0.047	0.000	0.000	0.000	0.000
133	A	575	ALA	0	0.000	0.009	22.531	0.030	0.030	0.000	0.000	0.000	0.000
134	A	576	SER	0	0.039	0.020	23.263	0.028	0.028	0.000	0.000	0.000	0.000
135	A	577	ARG	1	0.857	0.924	25.023	0.320	0.320	0.000	0.000	0.000	0.000
136	A	578	MET	0	-0.060	-0.003	27.515	0.032	0.032	0.000	0.000	0.000	0.000
137	A	579	GLU	-1	-0.806	-0.904	26.002	-0.288	-0.288	0.000	0.000	0.000	0.000
138	A	580	SER	0	-0.044	-0.037	28.642	0.023	0.023	0.000	0.000	0.000	0.000
139	A	581	THR	0	-0.042	-0.042	30.557	0.017	0.017	0.000	0.000	0.000	0.000
140	A	582	SER	0	-0.053	-0.021	32.028	0.018	0.018	0.000	0.000	0.000	0.000
141	A	583	LYS	1	0.865	0.938	33.904	0.131	0.131	0.000	0.000	0.000	0.000
142	A	584	ALA	0	0.027	0.010	36.162	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	585	GLY	0	0.036	0.031	36.955	0.006	0.006	0.000	0.000	0.000	0.000
144	A	586	HIS	0	-0.095	-0.054	36.308	0.009	0.009	0.000	0.000	0.000	0.000
145	A	587	ILE	0	0.038	0.031	31.094	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	588	HIS	1	0.797	0.897	31.809	0.197	0.197	0.000	0.000	0.000	0.000
147	A	589	ILE	0	0.006	0.003	29.555	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	590	SER	0	0.092	0.013	26.981	0.018	0.018	0.000	0.000	0.000	0.000
149	A	591	GLU	-1	-0.845	-0.923	30.055	-0.146	-0.146	0.000	0.000	0.000	0.000
150	A	592	SER	0	-0.032	-0.020	25.529	0.012	0.012	0.000	0.000	0.000	0.000
151	A	593	THR	0	0.033	-0.004	26.103	0.002	0.002	0.000	0.000	0.000	0.000
152	A	594	TYR	0	0.027	0.004	28.248	0.012	0.012	0.000	0.000	0.000	0.000
153	A	595	HIS	0	-0.033	-0.032	30.473	0.017	0.017	0.000	0.000	0.000	0.000
154	A	596	PHE	0	0.007	0.017	24.843	0.009	0.009	0.000	0.000	0.000	0.000
155	A	597	ILE	0	-0.006	0.000	29.447	0.011	0.011	0.000	0.000	0.000	0.000
156	A	598	LYS	1	0.874	0.944	32.152	0.136	0.136	0.000	0.000	0.000	0.000
157	A	599	SER	0	-0.029	-0.014	34.586	0.007	0.007	0.000	0.000	0.000	0.000
158	A	600	LYS	1	0.811	0.890	33.174	0.124	0.124	0.000	0.000	0.000	0.000
159	A	601	PHE	0	0.017	0.008	32.105	0.003	0.003	0.000	0.000	0.000	0.000
160	A	602	VAL	0	-0.021	-0.006	36.824	0.004	0.004	0.000	0.000	0.000	0.000
161	A	603	THR	0	-0.004	-0.010	35.606	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	604	GLN	0	-0.011	-0.002	38.546	0.004	0.004	0.000	0.000	0.000	0.000
163	A	605	PRO	0	-0.001	0.004	38.491	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	606	LEU	0	-0.049	-0.020	36.385	0.004	0.004	0.000	0.000	0.000	0.000
165	A	607	ASP	-1	-0.917	-0.947	39.723	-0.109	-0.109	0.000	0.000	0.000	0.000
166	A	617	MET	0	0.022	0.017	31.250	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	618	GLN	0	-0.043	-0.024	33.791	0.006	0.006	0.000	0.000	0.000	0.000
168	A	619	THR	0	-0.009	-0.011	32.151	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	620	TYR	0	0.027	0.005	33.907	0.015	0.015	0.000	0.000	0.000	0.000
170	A	621	TRP	0	0.067	0.024	34.406	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	622	VAL	0	-0.030	-0.021	32.612	0.006	0.006	0.000	0.000	0.000	0.000
172	A	623	LEU	0	-0.006	-0.015	35.864	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	624	GLY	0	0.039	0.023	37.861	0.005	0.005	0.000	0.000	0.000	0.000
174	A	625	ARG	1	0.811	0.897	33.233	0.122	0.122	0.000	0.000	0.000	0.000
175	A	626	LYS	1	0.873	0.939	38.271	0.107	0.107	0.000	0.000	0.000	0.000

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