FMO DATABASE

FMODB ID: 1NM9Z

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	OptHSide
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	-1819538.682345
FMO2-HF: Nuclear repulsion	1750893.495801
FMO2-HF: Total energy	-68645.186544
FMO2-MP2: Total energy	-68844.378415

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.
-6.046	-2.594	0.506	-1.732	-2.226	-0.015

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 : -0.080 / q_NPA : -0.057

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	-0.037	-0.013	2.705	-4.472	-1.367	0.509	-1.702	-1.912	-0.015
4	A	446	LYS	1	0.937	0.957	4.500	1.580	1.680	-0.001	-0.004	-0.095	0.000
5	A	447	GLU	-1	-0.809	-0.879	7.062	-1.072	-1.072	0.000	0.000	0.000	0.000
6	A	448	TYR	0	-0.091	-0.061	9.526	0.108	0.108	0.000	0.000	0.000	0.000
7	A	449	GLU	-1	-0.901	-0.956	13.564	-0.275	-0.275	0.000	0.000	0.000	0.000
8	A	450	SER	0	-0.073	-0.051	17.020	0.026	0.026	0.000	0.000	0.000	0.000
9	A	451	VAL	0	-0.014	0.014	15.533	0.011	0.011	0.000	0.000	0.000	0.000
10	A	452	THR	0	-0.011	-0.022	18.957	0.032	0.032	0.000	0.000	0.000	0.000
11	A	453	VAL	0	-0.010	0.007	18.428	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	454	PHE	0	-0.021	-0.023	21.100	0.044	0.044	0.000	0.000	0.000	0.000
13	A	455	PHE	0	0.067	0.033	20.021	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	456	SER	0	0.012	0.003	24.571	0.032	0.032	0.000	0.000	0.000	0.000
15	A	457	ASP	-1	-0.755	-0.814	26.753	-0.244	-0.244	0.000	0.000	0.000	0.000
16	A	458	ILE	0	0.000	-0.005	29.324	0.017	0.017	0.000	0.000	0.000	0.000
17	A	459	THR	0	-0.017	-0.030	32.763	0.003	0.003	0.000	0.000	0.000	0.000
18	A	460	ASN	0	-0.010	-0.019	35.838	0.002	0.002	0.000	0.000	0.000	0.000
19	A	461	PHE	0	0.117	0.070	31.363	0.009	0.009	0.000	0.000	0.000	0.000
20	A	462	THR	0	0.036	0.025	33.422	0.005	0.005	0.000	0.000	0.000	0.000
21	A	463	VAL	0	0.015	0.008	35.624	0.006	0.006	0.000	0.000	0.000	0.000
22	A	464	ILE	0	0.011	0.013	37.708	0.008	0.008	0.000	0.000	0.000	0.000
23	A	465	SER	0	-0.003	-0.023	34.938	0.004	0.004	0.000	0.000	0.000	0.000
24	A	466	SER	0	-0.116	-0.052	37.298	0.006	0.006	0.000	0.000	0.000	0.000
25	A	467	ARG	1	0.799	0.871	39.875	0.112	0.112	0.000	0.000	0.000	0.000
26	A	468	THR	0	-0.037	-0.028	38.902	0.007	0.007	0.000	0.000	0.000	0.000
27	A	469	SER	0	-0.011	-0.024	39.289	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	470	THR	0	0.103	0.023	33.506	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	471	LYS	1	0.897	0.953	34.767	0.090	0.090	0.000	0.000	0.000	0.000
30	A	472	ASP	-1	-0.813	-0.881	35.806	-0.104	-0.104	0.000	0.000	0.000	0.000
31	A	473	MET	0	0.026	0.021	33.973	0.000	0.000	0.000	0.000	0.000	0.000
32	A	474	MET	0	0.017	0.008	30.632	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	475	ALA	0	-0.014	0.007	31.636	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	476	THR	0	-0.001	-0.011	33.750	0.003	0.003	0.000	0.000	0.000	0.000
35	A	477	LEU	0	0.001	0.008	28.631	0.001	0.001	0.000	0.000	0.000	0.000
36	A	478	ASN	0	-0.032	-0.019	28.325	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	479	LYS	1	0.837	0.932	30.034	0.118	0.118	0.000	0.000	0.000	0.000
38	A	480	LEU	0	0.021	0.006	30.422	0.003	0.003	0.000	0.000	0.000	0.000
39	A	481	TRP	0	0.012	-0.010	25.979	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	482	LEU	0	0.002	0.012	27.482	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	483	GLU	-1	-0.859	-0.930	29.471	-0.118	-0.118	0.000	0.000	0.000	0.000
42	A	484	TYR	0	-0.026	-0.041	26.254	0.008	0.008	0.000	0.000	0.000	0.000
43	A	485	ASP	-1	-0.819	-0.885	24.350	-0.236	-0.236	0.000	0.000	0.000	0.000
44	A	486	ALA	0	-0.041	-0.014	26.416	0.005	0.005	0.000	0.000	0.000	0.000
45	A	487	ILE	0	-0.042	-0.026	29.047	0.007	0.007	0.000	0.000	0.000	0.000
46	A	488	ALA	0	0.022	0.002	23.547	0.002	0.002	0.000	0.000	0.000	0.000
47	A	489	LYS	1	0.958	0.978	24.721	0.103	0.103	0.000	0.000	0.000	0.000
48	A	490	ARG	1	0.826	0.916	25.742	0.132	0.132	0.000	0.000	0.000	0.000
49	A	491	TRP	0	-0.038	-0.040	26.733	0.010	0.010	0.000	0.000	0.000	0.000
50	A	492	GLY	0	-0.016	0.004	22.783	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	493	VAL	0	-0.062	-0.029	21.248	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	494	TYR	0	0.024	0.017	13.375	0.035	0.035	0.000	0.000	0.000	0.000
53	A	495	LYS	1	0.848	0.895	18.674	0.251	0.251	0.000	0.000	0.000	0.000
54	A	496	VAL	0	-0.026	-0.019	14.062	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	497	GLU	-1	-0.890	-0.946	15.864	-0.670	-0.670	0.000	0.000	0.000	0.000
56	A	498	THR	0	-0.061	-0.032	18.346	0.039	0.039	0.000	0.000	0.000	0.000
57	A	499	ILE	0	0.014	0.015	19.202	0.005	0.005	0.000	0.000	0.000	0.000
58	A	500	GLY	0	-0.019	-0.006	22.932	0.017	0.017	0.000	0.000	0.000	0.000
59	A	501	ASP	-1	-0.834	-0.950	26.644	-0.227	-0.227	0.000	0.000	0.000	0.000
60	A	502	ALA	0	0.016	0.011	24.237	0.010	0.010	0.000	0.000	0.000	0.000
61	A	503	TYR	0	-0.014	-0.013	23.074	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	504	LEU	0	0.020	0.017	17.212	0.014	0.014	0.000	0.000	0.000	0.000
63	A	505	GLY	0	0.001	-0.007	19.697	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	506	VAL	0	-0.030	-0.012	15.696	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	507	THR	0	-0.004	-0.010	19.120	0.019	0.019	0.000	0.000	0.000	0.000
66	A	508	GLY	0	0.010	-0.005	18.283	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	509	ALA	0	0.026	0.023	13.050	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	510	PRO	0	-0.015	0.000	11.383	0.006	0.006	0.000	0.000	0.000	0.000
69	A	511	ASP	-1	-0.888	-0.935	12.984	-0.220	-0.220	0.000	0.000	0.000	0.000
70	A	512	VAL	0	-0.004	-0.004	14.954	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	513	VAL	0	-0.018	-0.016	17.364	0.040	0.040	0.000	0.000	0.000	0.000
72	A	514	PRO	0	0.005	0.000	21.119	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	515	ASP	-1	-0.801	-0.880	23.701	-0.171	-0.171	0.000	0.000	0.000	0.000
74	A	516	HIS	0	0.084	0.062	21.242	0.001	0.001	0.000	0.000	0.000	0.000
75	A	517	ALA	0	0.086	0.056	23.266	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	518	GLU	-1	-0.820	-0.895	25.804	-0.125	-0.125	0.000	0.000	0.000	0.000
77	A	519	ARG	1	0.821	0.904	23.795	0.177	0.177	0.000	0.000	0.000	0.000
78	A	520	ALA	0	0.035	0.022	24.025	0.005	0.005	0.000	0.000	0.000	0.000
79	A	521	CYS	0	-0.022	-0.006	25.997	0.003	0.003	0.000	0.000	0.000	0.000
80	A	522	ASN	0	-0.031	-0.018	29.562	0.019	0.019	0.000	0.000	0.000	0.000
81	A	523	PHE	0	0.004	0.013	25.886	0.010	0.010	0.000	0.000	0.000	0.000
82	A	524	ALA	0	0.034	0.013	29.109	0.006	0.006	0.000	0.000	0.000	0.000
83	A	525	VAL	0	-0.013	-0.015	30.456	0.008	0.008	0.000	0.000	0.000	0.000
84	A	526	ASP	-1	-0.770	-0.851	31.993	-0.124	-0.124	0.000	0.000	0.000	0.000
85	A	527	ILE	0	-0.028	-0.001	28.901	0.008	0.008	0.000	0.000	0.000	0.000
86	A	528	ILE	0	0.001	0.003	32.413	0.006	0.006	0.000	0.000	0.000	0.000
87	A	529	GLU	-1	-0.868	-0.921	35.276	-0.101	-0.101	0.000	0.000	0.000	0.000
88	A	530	MET	0	-0.031	-0.001	32.027	0.008	0.008	0.000	0.000	0.000	0.000
89	A	531	ILE	0	0.019	-0.011	33.179	0.005	0.005	0.000	0.000	0.000	0.000
90	A	532	LYS	1	0.787	0.892	36.768	0.115	0.115	0.000	0.000	0.000	0.000
91	A	533	SER	0	-0.070	-0.031	39.742	0.006	0.006	0.000	0.000	0.000	0.000
92	A	534	PHE	0	-0.004	0.013	34.538	0.003	0.003	0.000	0.000	0.000	0.000
93	A	535	LYS	1	0.835	0.915	38.709	0.096	0.096	0.000	0.000	0.000	0.000
94	A	536	THR	0	0.014	-0.003	37.442	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	537	ILE	0	-0.014	-0.002	37.500	0.006	0.006	0.000	0.000	0.000	0.000
96	A	538	THR	0	-0.025	-0.017	39.530	0.004	0.004	0.000	0.000	0.000	0.000
97	A	539	GLY	0	0.012	0.012	42.012	0.005	0.005	0.000	0.000	0.000	0.000
98	A	540	GLU	-1	-0.823	-0.869	41.537	-0.102	-0.102	0.000	0.000	0.000	0.000
99	A	541	SER	0	0.025	0.011	40.787	0.000	0.000	0.000	0.000	0.000	0.000
100	A	542	ILE	0	0.002	0.008	34.409	0.000	0.000	0.000	0.000	0.000	0.000
101	A	543	ASN	0	0.004	-0.009	37.332	0.002	0.002	0.000	0.000	0.000	0.000
102	A	544	ILE	0	0.042	0.033	31.195	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	545	ARG	1	0.781	0.877	30.476	0.230	0.230	0.000	0.000	0.000	0.000
104	A	546	ILE	0	0.045	0.020	28.309	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	547	GLY	0	-0.003	0.010	27.976	0.018	0.018	0.000	0.000	0.000	0.000
106	A	548	LEU	0	-0.022	-0.014	25.518	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	549	ASN	0	-0.003	0.003	22.582	0.046	0.046	0.000	0.000	0.000	0.000
108	A	550	SER	0	-0.014	-0.002	22.336	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	551	GLY	0	-0.001	0.013	20.887	0.027	0.027	0.000	0.000	0.000	0.000
110	A	552	PRO	0	0.039	0.037	16.654	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	553	VAL	0	-0.076	-0.021	13.100	0.020	0.020	0.000	0.000	0.000	0.000
112	A	554	THR	0	0.059	0.021	9.019	0.025	0.025	0.000	0.000	0.000	0.000
113	A	555	ALA	0	-0.016	-0.020	9.029	0.086	0.086	0.000	0.000	0.000	0.000
114	A	556	GLY	0	0.011	0.000	5.598	-0.295	-0.295	0.000	0.000	0.000	0.000
115	A	557	VAL	0	-0.043	-0.016	4.252	0.359	0.526	-0.001	-0.011	-0.156	0.000
116	A	558	LEU	0	0.010	0.001	4.510	-1.916	-1.836	-0.001	-0.015	-0.063	0.000
117	A	559	GLY	0	-0.001	-0.009	7.041	0.427	0.427	0.000	0.000	0.000	0.000
118	A	560	ASP	-1	-0.844	-0.908	8.384	-0.767	-0.767	0.000	0.000	0.000	0.000
119	A	561	LEU	0	-0.051	-0.023	11.815	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	562	ASN	0	-0.044	-0.037	12.827	0.177	0.177	0.000	0.000	0.000	0.000
121	A	563	PRO	0	-0.016	-0.011	7.612	-0.079	-0.079	0.000	0.000	0.000	0.000
122	A	564	HIS	0	-0.017	0.004	9.352	0.272	0.272	0.000	0.000	0.000	0.000
123	A	565	TRP	0	0.004	0.001	7.728	-0.311	-0.311	0.000	0.000	0.000	0.000
124	A	566	CYS	0	0.013	0.012	9.187	0.231	0.231	0.000	0.000	0.000	0.000
125	A	567	LEU	0	0.006	-0.001	10.298	-0.183	-0.183	0.000	0.000	0.000	0.000
126	A	568	VAL	0	0.028	0.013	10.997	0.071	0.071	0.000	0.000	0.000	0.000
127	A	569	GLY	0	0.073	0.026	13.670	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	570	ASP	-1	-0.841	-0.933	16.500	-0.345	-0.345	0.000	0.000	0.000	0.000
129	A	571	THR	0	-0.042	-0.037	18.317	0.063	0.063	0.000	0.000	0.000	0.000
130	A	572	VAL	0	0.061	0.029	15.958	0.052	0.052	0.000	0.000	0.000	0.000
131	A	573	ASN	0	-0.002	0.002	19.403	0.013	0.013	0.000	0.000	0.000	0.000
132	A	574	THR	0	-0.035	-0.020	21.703	0.054	0.054	0.000	0.000	0.000	0.000
133	A	575	ALA	0	-0.007	0.003	22.300	0.034	0.034	0.000	0.000	0.000	0.000
134	A	576	SER	0	0.031	0.032	22.880	0.028	0.028	0.000	0.000	0.000	0.000
135	A	577	ARG	1	0.921	0.958	24.689	0.330	0.330	0.000	0.000	0.000	0.000
136	A	578	MET	0	-0.066	-0.019	27.270	0.034	0.034	0.000	0.000	0.000	0.000
137	A	579	GLU	-1	-0.793	-0.910	25.982	-0.291	-0.291	0.000	0.000	0.000	0.000
138	A	580	SER	0	-0.084	-0.041	28.737	0.022	0.022	0.000	0.000	0.000	0.000
139	A	581	THR	0	-0.050	-0.048	30.523	0.017	0.017	0.000	0.000	0.000	0.000
140	A	582	SER	0	-0.055	-0.024	32.001	0.018	0.018	0.000	0.000	0.000	0.000
141	A	583	LYS	1	0.892	0.943	33.901	0.136	0.136	0.000	0.000	0.000	0.000
142	A	584	ALA	0	0.016	0.008	36.059	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	585	GLY	0	0.025	0.021	36.625	0.007	0.007	0.000	0.000	0.000	0.000
144	A	586	HIS	0	-0.104	-0.059	36.107	0.010	0.010	0.000	0.000	0.000	0.000
145	A	587	ILE	0	0.043	0.032	31.082	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	588	HIS	1	0.798	0.899	31.805	0.203	0.203	0.000	0.000	0.000	0.000
147	A	589	ILE	0	0.007	0.004	29.629	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	590	SER	0	0.090	0.008	26.665	0.018	0.018	0.000	0.000	0.000	0.000
149	A	591	GLU	-1	-0.840	-0.918	29.749	-0.153	-0.153	0.000	0.000	0.000	0.000
150	A	592	SER	0	-0.032	-0.026	25.097	0.014	0.014	0.000	0.000	0.000	0.000
151	A	593	THR	0	0.024	-0.007	25.926	0.003	0.003	0.000	0.000	0.000	0.000
152	A	594	TYR	0	0.021	-0.001	28.007	0.014	0.014	0.000	0.000	0.000	0.000
153	A	595	HIS	0	-0.017	-0.023	30.357	0.019	0.019	0.000	0.000	0.000	0.000
154	A	596	PHE	0	-0.005	0.007	24.464	0.010	0.010	0.000	0.000	0.000	0.000
155	A	597	ILE	0	-0.009	0.002	29.325	0.011	0.011	0.000	0.000	0.000	0.000
156	A	598	LYS	1	0.878	0.950	31.989	0.140	0.140	0.000	0.000	0.000	0.000
157	A	599	SER	0	-0.032	-0.017	35.158	0.006	0.006	0.000	0.000	0.000	0.000
158	A	600	LYS	1	0.840	0.897	33.106	0.125	0.125	0.000	0.000	0.000	0.000
159	A	601	PHE	0	0.021	0.011	32.033	0.002	0.002	0.000	0.000	0.000	0.000
160	A	602	VAL	0	-0.021	-0.005	36.820	0.003	0.003	0.000	0.000	0.000	0.000
161	A	603	THR	0	0.006	-0.002	35.645	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	604	GLN	0	-0.019	-0.011	38.540	0.005	0.005	0.000	0.000	0.000	0.000
163	A	605	PRO	0	-0.005	0.003	38.567	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	606	LEU	0	-0.043	-0.013	36.405	0.004	0.004	0.000	0.000	0.000	0.000
165	A	607	ASP	-1	-0.912	-0.942	39.791	-0.113	-0.113	0.000	0.000	0.000	0.000
166	A	617	MET	0	0.010	0.011	31.295	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	618	GLN	0	-0.052	-0.029	34.048	0.007	0.007	0.000	0.000	0.000	0.000
168	A	619	THR	0	-0.005	-0.002	32.003	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	620	TYR	0	0.033	0.003	33.688	0.016	0.016	0.000	0.000	0.000	0.000
170	A	621	TRP	0	0.041	0.019	34.443	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	622	VAL	0	-0.020	-0.015	32.544	0.008	0.008	0.000	0.000	0.000	0.000
172	A	623	LEU	0	-0.009	-0.016	35.769	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	624	GLY	0	0.032	0.016	37.771	0.004	0.004	0.000	0.000	0.000	0.000
174	A	625	ARG	1	0.811	0.903	33.359	0.123	0.123	0.000	0.000	0.000	0.000
175	A	626	LYS	1	0.864	0.928	38.260	0.110	0.110	0.000	0.000	0.000	0.000

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