FMO DATABASE

FMODB ID: 14Q2Z

Calculation Name: 1AQC-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AQC

Chain ID: B

ChEMBL ID:

UniProt ID: Q02410

Base Structure: X-ray

Registration Date: 2023-06-21

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	122
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1028070.782354
FMO2-HF: Nuclear repulsion	978362.091502
FMO2-HF: Total energy	-49708.690852
FMO2-MP2: Total energy	-49849.92887

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(B:330:ILE)

Summations of interaction energy for fragment #1(B:330:ILE)

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.
-6.963	-0.518	6.232	-3.963	-8.713	-0.019

Interaction energy analysis for fragmet #1(B:330:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.021

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	B	332	PHE	0	0.006	0.010	2.306	-1.251	-0.246	4.635	-1.631	-4.009	-0.008
4	B	333	ALA	0	0.119	0.081	5.260	0.042	0.055	-0.001	0.000	-0.011	0.000
5	B	334	ALA	0	-0.049	-0.025	9.045	-0.035	-0.035	0.000	0.000	0.000	0.000
6	B	335	ASN	0	0.064	0.046	11.445	0.056	0.056	0.000	0.000	0.000	0.000
7	B	336	TYR	0	-0.066	-0.082	15.019	-0.020	-0.020	0.000	0.000	0.000	0.000
8	B	337	LEU	0	-0.021	0.006	16.118	0.043	0.043	0.000	0.000	0.000	0.000
9	B	338	GLY	0	0.067	0.020	18.736	0.033	0.033	0.000	0.000	0.000	0.000
10	B	339	SER	0	-0.036	0.005	19.029	-0.046	-0.046	0.000	0.000	0.000	0.000
11	B	340	THR	0	0.024	0.040	21.083	0.019	0.019	0.000	0.000	0.000	0.000
12	B	341	GLN	0	0.021	0.001	22.807	-0.023	-0.023	0.000	0.000	0.000	0.000
13	B	342	LEU	0	0.039	0.035	23.277	0.011	0.011	0.000	0.000	0.000	0.000
14	B	343	LEU	0	0.037	0.018	26.614	-0.009	-0.009	0.000	0.000	0.000	0.000
15	B	351	ASN	0	0.074	0.025	24.215	-0.007	-0.007	0.000	0.000	0.000	0.000
16	B	352	VAL	0	0.050	0.015	25.848	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	353	ARG	1	0.909	0.953	20.218	0.254	0.254	0.000	0.000	0.000	0.000
18	B	354	MET	0	0.039	0.031	21.305	-0.018	-0.018	0.000	0.000	0.000	0.000
19	B	355	MET	0	0.020	0.003	22.363	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	356	GLN	0	0.001	-0.012	23.224	-0.012	-0.012	0.000	0.000	0.000	0.000
21	B	357	ALA	0	0.049	0.027	19.095	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	358	GLN	0	0.010	0.006	20.969	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	359	GLU	-1	-0.893	-0.941	23.238	-0.149	-0.149	0.000	0.000	0.000	0.000
24	B	360	ALA	0	-0.009	-0.006	21.062	0.009	0.009	0.000	0.000	0.000	0.000
25	B	361	VAL	0	0.076	0.038	19.407	0.004	0.004	0.000	0.000	0.000	0.000
26	B	362	SER	0	-0.011	-0.004	21.795	0.014	0.014	0.000	0.000	0.000	0.000
27	B	363	ARG	1	0.834	0.912	24.923	0.156	0.156	0.000	0.000	0.000	0.000
28	B	364	ILE	0	0.032	0.020	20.439	0.014	0.014	0.000	0.000	0.000	0.000
29	B	365	LYS	1	0.957	0.983	21.669	0.191	0.191	0.000	0.000	0.000	0.000
30	B	366	MET	0	-0.037	-0.021	24.937	0.013	0.013	0.000	0.000	0.000	0.000
31	B	367	ALA	0	0.016	0.013	25.294	0.009	0.009	0.000	0.000	0.000	0.000
32	B	368	GLN	0	0.037	0.002	21.729	0.006	0.006	0.000	0.000	0.000	0.000
33	B	369	LYS	1	0.876	0.933	26.198	0.118	0.118	0.000	0.000	0.000	0.000
34	B	370	LEU	0	-0.050	-0.012	29.311	0.008	0.008	0.000	0.000	0.000	0.000
35	B	371	ALA	0	-0.023	0.013	28.026	0.009	0.009	0.000	0.000	0.000	0.000
36	B	386	THR	0	-0.043	-0.031	17.545	0.008	0.008	0.000	0.000	0.000	0.000
37	B	387	GLU	-1	-0.883	-0.930	15.447	-0.143	-0.143	0.000	0.000	0.000	0.000
38	B	388	VAL	0	-0.088	-0.057	11.559	0.021	0.021	0.000	0.000	0.000	0.000
39	B	389	ASP	-1	-0.798	-0.892	8.645	-0.191	-0.191	0.000	0.000	0.000	0.000
40	B	390	LEU	0	-0.118	-0.085	6.127	0.041	0.041	0.000	0.000	0.000	0.000
41	B	391	PHE	0	0.012	0.015	4.352	-1.588	-1.326	0.000	-0.072	-0.189	0.000
42	B	392	ILE	0	0.005	-0.016	2.322	-0.494	1.581	1.044	-0.770	-2.350	0.003
43	B	393	LEU	0	-0.017	-0.007	2.866	-4.358	-2.208	0.448	-1.254	-1.343	-0.014
44	B	394	THR	0	0.066	0.025	5.159	0.230	0.312	-0.001	-0.002	-0.079	0.000
45	B	395	GLN	0	-0.012	-0.010	7.336	0.171	0.171	0.000	0.000	0.000	0.000
46	B	396	ARG	1	0.807	0.889	8.600	0.597	0.597	0.000	0.000	0.000	0.000
47	B	397	ILE	0	0.007	0.030	6.730	-0.312	-0.312	0.000	0.000	0.000	0.000
48	B	398	LYS	1	0.889	0.950	7.913	0.520	0.520	0.000	0.000	0.000	0.000
49	B	399	VAL	0	0.022	0.025	8.863	-0.174	-0.174	0.000	0.000	0.000	0.000
50	B	400	LEU	0	-0.004	-0.007	9.248	0.111	0.111	0.000	0.000	0.000	0.000
51	B	401	ASN	0	0.015	0.035	12.918	-0.015	-0.015	0.000	0.000	0.000	0.000
52	B	402	ALA	0	0.068	0.026	13.844	0.039	0.039	0.000	0.000	0.000	0.000
53	B	403	ASP	-1	-0.882	-0.923	14.849	0.053	0.053	0.000	0.000	0.000	0.000
54	B	404	THR	0	-0.097	-0.071	18.021	0.019	0.019	0.000	0.000	0.000	0.000
55	B	405	GLN	0	-0.035	-0.018	12.190	0.129	0.129	0.000	0.000	0.000	0.000
56	B	406	GLU	-1	-0.921	-0.953	14.914	-0.060	-0.060	0.000	0.000	0.000	0.000
57	B	407	THR	0	-0.064	-0.043	13.431	-0.063	-0.063	0.000	0.000	0.000	0.000
58	B	408	MET	0	0.006	0.010	14.664	0.011	0.011	0.000	0.000	0.000	0.000
59	B	409	MET	0	-0.049	-0.031	14.535	0.045	0.045	0.000	0.000	0.000	0.000
60	B	410	ASP	-1	-0.832	-0.915	12.503	-0.509	-0.509	0.000	0.000	0.000	0.000
61	B	411	HIS	0	-0.007	-0.005	12.679	0.088	0.088	0.000	0.000	0.000	0.000
62	B	412	PRO	0	-0.003	0.007	12.192	-0.098	-0.098	0.000	0.000	0.000	0.000
63	B	413	LEU	0	0.139	0.068	8.731	0.077	0.077	0.000	0.000	0.000	0.000
64	B	414	ARG	1	1.009	1.015	12.059	0.307	0.307	0.000	0.000	0.000	0.000
65	B	415	THR	0	-0.095	-0.073	15.363	0.046	0.046	0.000	0.000	0.000	0.000
66	B	416	ILE	0	0.014	0.008	11.399	0.044	0.044	0.000	0.000	0.000	0.000
67	B	417	SER	0	-0.093	-0.051	15.187	0.033	0.033	0.000	0.000	0.000	0.000
68	B	418	TYR	0	0.019	-0.013	15.867	0.010	0.010	0.000	0.000	0.000	0.000
69	B	419	ILE	0	0.030	0.033	10.177	-0.019	-0.019	0.000	0.000	0.000	0.000
70	B	420	ALA	0	-0.028	-0.012	13.533	0.044	0.044	0.000	0.000	0.000	0.000
71	B	421	ASP	-1	-0.864	-0.928	12.433	-0.419	-0.419	0.000	0.000	0.000	0.000
72	B	422	ILE	0	-0.026	-0.008	14.413	0.044	0.044	0.000	0.000	0.000	0.000
73	B	423	GLY	0	0.007	0.000	17.813	0.011	0.011	0.000	0.000	0.000	0.000
74	B	424	ASN	0	0.031	0.014	15.247	-0.025	-0.025	0.000	0.000	0.000	0.000
75	B	425	ILE	0	-0.020	0.003	14.868	-0.023	-0.023	0.000	0.000	0.000	0.000
76	B	426	VAL	0	0.024	0.013	10.342	-0.017	-0.017	0.000	0.000	0.000	0.000
77	B	427	VAL	0	-0.039	-0.005	13.649	0.023	0.023	0.000	0.000	0.000	0.000
78	B	428	LEU	0	0.026	0.019	10.551	-0.015	-0.015	0.000	0.000	0.000	0.000
79	B	429	MET	0	-0.042	-0.022	14.243	0.055	0.055	0.000	0.000	0.000	0.000
80	B	430	ALA	0	0.041	0.024	15.750	-0.013	-0.013	0.000	0.000	0.000	0.000
81	B	431	ARG	1	0.853	0.916	17.440	0.340	0.340	0.000	0.000	0.000	0.000
82	B	432	ARG	1	0.932	0.967	20.438	0.155	0.155	0.000	0.000	0.000	0.000
83	B	433	ARG	1	0.851	0.928	18.354	0.294	0.294	0.000	0.000	0.000	0.000
84	B	456	TYR	0	-0.008	-0.013	25.265	-0.006	-0.006	0.000	0.000	0.000	0.000
85	B	457	LYS	1	0.928	0.960	26.137	0.135	0.135	0.000	0.000	0.000	0.000
86	B	458	MET	0	-0.007	0.004	21.703	-0.011	-0.011	0.000	0.000	0.000	0.000
87	B	459	ILE	0	-0.034	-0.008	19.043	0.022	0.022	0.000	0.000	0.000	0.000
88	B	460	CYS	0	-0.032	-0.013	18.517	-0.023	-0.023	0.000	0.000	0.000	0.000
89	B	461	HIS	0	0.061	0.027	15.095	0.032	0.032	0.000	0.000	0.000	0.000
90	B	462	VAL	0	0.014	0.002	15.886	-0.032	-0.032	0.000	0.000	0.000	0.000
91	B	463	PHE	0	0.034	-0.006	12.412	0.004	0.004	0.000	0.000	0.000	0.000
92	B	464	GLU	-1	-0.907	-0.953	14.430	-0.224	-0.224	0.000	0.000	0.000	0.000
93	B	465	SER	0	-0.065	-0.075	10.096	-0.024	-0.024	0.000	0.000	0.000	0.000
94	B	466	GLU	-1	-0.898	-0.918	11.836	-0.132	-0.132	0.000	0.000	0.000	0.000
95	B	467	ASP	-1	-0.876	-0.952	8.733	-0.302	-0.302	0.000	0.000	0.000	0.000
96	B	468	ALA	0	-0.015	-0.013	8.804	-0.148	-0.148	0.000	0.000	0.000	0.000
97	B	469	GLN	0	0.028	0.011	10.201	-0.072	-0.072	0.000	0.000	0.000	0.000
98	B	470	LEU	0	0.024	0.024	5.641	-0.025	-0.025	0.000	0.000	0.000	0.000
99	B	471	ILE	0	0.027	0.017	5.513	-0.207	-0.207	0.000	0.000	0.000	0.000
100	B	472	ALA	0	0.007	-0.009	6.423	-0.154	-0.154	0.000	0.000	0.000	0.000
101	B	473	GLN	0	-0.025	-0.012	7.890	0.046	0.046	0.000	0.000	0.000	0.000
102	B	474	SER	0	0.005	-0.005	2.937	-0.777	-0.034	0.108	-0.231	-0.621	0.000
103	B	475	ILE	0	-0.025	-0.011	4.829	-0.080	0.035	-0.001	-0.003	-0.111	0.000
104	B	476	GLY	0	0.012	0.013	7.044	0.113	0.113	0.000	0.000	0.000	0.000
105	B	477	GLN	0	0.026	0.020	5.230	0.117	0.117	0.000	0.000	0.000	0.000
106	B	478	ALA	0	0.017	0.015	4.936	0.095	0.095	0.000	0.000	0.000	0.000
107	B	479	PHE	0	-0.071	-0.047	6.362	0.101	0.101	0.000	0.000	0.000	0.000
108	B	480	SER	0	-0.024	-0.027	9.815	0.085	0.085	0.000	0.000	0.000	0.000
109	B	481	VAL	0	0.008	0.009	6.968	0.050	0.050	0.000	0.000	0.000	0.000
110	B	482	ALA	0	0.053	0.019	9.598	0.053	0.053	0.000	0.000	0.000	0.000
111	B	483	TYR	0	-0.056	-0.018	11.241	0.061	0.061	0.000	0.000	0.000	0.000
112	B	484	GLN	0	0.007	0.003	12.597	0.043	0.043	0.000	0.000	0.000	0.000
113	B	485	GLU	-1	-0.862	-0.958	11.144	-0.258	-0.258	0.000	0.000	0.000	0.000
114	B	486	PHE	0	-0.076	-0.030	15.036	0.024	0.024	0.000	0.000	0.000	0.000
115	B	487	LEU	0	-0.054	-0.029	17.129	0.023	0.023	0.000	0.000	0.000	0.000
116	B	488	ARG	0	0.027	-0.002	17.240	0.015	0.015	0.000	0.000	0.000	0.000
117	B	489	ALA	0	-0.029	0.000	19.217	0.016	0.016	0.000	0.000	0.000	0.000
118	B	490	ASN	0	-0.085	-0.037	20.895	0.007	0.007	0.000	0.000	0.000	0.000
119	B	491	GLY	0	0.004	0.003	23.571	0.005	0.005	0.000	0.000	0.000	0.000
120	B	492	ILE	0	-0.036	-0.011	22.291	0.007	0.007	0.000	0.000	0.000	0.000
121	B	493	ASN	0	0.013	-0.005	21.654	-0.005	-0.005	0.000	0.000	0.000	0.000
122	B	494	PRO	0	-0.081	0.000	17.417	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:330:ILE)