FMO DATABASE

FMODB ID: GNML1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1028353.286106
FMO2-HF: Nuclear repulsion	978643.565057
FMO2-HF: Total energy	-49709.721049
FMO2-MP2: Total energy	-49850.837888

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.
-7.926	-0.502	4.534	-3.726	-8.23	-0.02

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 : -0.027 / q_NPA : -0.020

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	0.012	0.014	2.509	-1.990	0.207	2.897	-1.506	-3.589	-0.009
4	B	333	ALA	0	0.114	0.076	5.348	0.050	0.062	-0.001	0.000	-0.010	0.000
5	B	334	ALA	0	-0.064	-0.034	9.111	-0.044	-0.044	0.000	0.000	0.000	0.000
6	B	335	ASN	0	0.035	0.024	11.454	0.045	0.045	0.000	0.000	0.000	0.000
7	B	336	TYR	0	-0.068	-0.063	15.002	-0.024	-0.024	0.000	0.000	0.000	0.000
8	B	337	LEU	0	-0.029	0.002	16.040	0.038	0.038	0.000	0.000	0.000	0.000
9	B	338	GLY	0	0.077	0.026	18.628	0.030	0.030	0.000	0.000	0.000	0.000
10	B	339	SER	0	-0.047	-0.018	18.887	-0.041	-0.041	0.000	0.000	0.000	0.000
11	B	340	THR	0	0.026	0.034	20.921	0.018	0.018	0.000	0.000	0.000	0.000
12	B	341	GLN	0	0.021	0.021	22.611	-0.018	-0.018	0.000	0.000	0.000	0.000
13	B	342	LEU	0	0.037	0.033	23.158	0.010	0.010	0.000	0.000	0.000	0.000
14	B	343	LEU	0	0.036	0.015	26.397	-0.008	-0.008	0.000	0.000	0.000	0.000
15	B	351	ASN	0	0.071	0.021	24.059	-0.004	-0.004	0.000	0.000	0.000	0.000
16	B	352	VAL	0	0.049	0.016	25.655	0.000	0.000	0.000	0.000	0.000	0.000
17	B	353	ARG	1	0.873	0.931	20.026	0.239	0.239	0.000	0.000	0.000	0.000
18	B	354	MET	0	0.054	0.035	21.090	-0.016	-0.016	0.000	0.000	0.000	0.000
19	B	355	MET	0	0.018	0.003	22.153	0.000	0.000	0.000	0.000	0.000	0.000
20	B	356	GLN	0	0.032	0.014	23.145	-0.011	-0.011	0.000	0.000	0.000	0.000
21	B	357	ALA	0	0.053	0.029	18.859	-0.003	-0.003	0.000	0.000	0.000	0.000
22	B	358	GLN	0	0.021	0.014	20.776	-0.002	-0.002	0.000	0.000	0.000	0.000
23	B	359	GLU	-1	-0.833	-0.903	23.103	-0.140	-0.140	0.000	0.000	0.000	0.000
24	B	360	ALA	0	-0.017	-0.009	20.941	0.009	0.009	0.000	0.000	0.000	0.000
25	B	361	VAL	0	0.068	0.034	19.117	0.004	0.004	0.000	0.000	0.000	0.000
26	B	362	SER	0	-0.017	-0.008	21.686	0.013	0.013	0.000	0.000	0.000	0.000
27	B	363	ARG	1	0.799	0.884	24.799	0.145	0.145	0.000	0.000	0.000	0.000
28	B	364	ILE	0	0.023	0.021	20.258	0.013	0.013	0.000	0.000	0.000	0.000
29	B	365	LYS	1	0.945	0.985	21.067	0.190	0.190	0.000	0.000	0.000	0.000
30	B	366	MET	0	-0.036	-0.024	24.866	0.012	0.012	0.000	0.000	0.000	0.000
31	B	367	ALA	0	0.016	0.014	25.255	0.009	0.009	0.000	0.000	0.000	0.000
32	B	368	GLN	0	0.051	0.007	21.546	0.005	0.005	0.000	0.000	0.000	0.000
33	B	369	LYS	1	0.857	0.924	26.142	0.113	0.113	0.000	0.000	0.000	0.000
34	B	370	LEU	0	-0.048	-0.014	29.269	0.007	0.007	0.000	0.000	0.000	0.000
35	B	371	ALA	0	-0.021	0.015	27.979	0.008	0.008	0.000	0.000	0.000	0.000
36	B	386	THR	0	0.004	0.001	17.709	0.012	0.012	0.000	0.000	0.000	0.000
37	B	387	GLU	-1	-0.896	-0.948	15.348	-0.137	-0.137	0.000	0.000	0.000	0.000
38	B	388	VAL	0	-0.102	-0.064	11.625	0.021	0.021	0.000	0.000	0.000	0.000
39	B	389	ASP	-1	-0.803	-0.902	8.650	-0.122	-0.122	0.000	0.000	0.000	0.000
40	B	390	LEU	0	-0.108	-0.073	6.154	0.043	0.043	0.000	0.000	0.000	0.000
41	B	391	PHE	0	0.007	0.010	4.359	-1.562	-1.279	0.000	-0.077	-0.206	0.000
42	B	392	ILE	0	-0.011	-0.018	2.474	-0.591	1.381	0.994	-0.717	-2.248	0.003
43	B	393	LEU	0	-0.014	-0.004	2.840	-4.380	-2.318	0.467	-1.208	-1.321	-0.014
44	B	394	THR	0	0.027	0.010	5.377	0.222	0.301	-0.001	-0.002	-0.076	0.000
45	B	395	GLN	0	-0.018	-0.011	7.689	0.164	0.164	0.000	0.000	0.000	0.000
46	B	396	ARG	1	0.794	0.865	8.578	0.531	0.531	0.000	0.000	0.000	0.000
47	B	397	ILE	0	0.017	0.028	6.821	-0.297	-0.297	0.000	0.000	0.000	0.000
48	B	398	LYS	1	0.819	0.906	7.933	0.447	0.447	0.000	0.000	0.000	0.000
49	B	399	VAL	0	0.034	0.026	8.905	-0.146	-0.146	0.000	0.000	0.000	0.000
50	B	400	LEU	0	-0.011	-0.008	9.497	0.095	0.095	0.000	0.000	0.000	0.000
51	B	401	ASN	0	0.028	0.038	12.962	-0.010	-0.010	0.000	0.000	0.000	0.000
52	B	402	ALA	0	0.065	0.030	13.895	0.040	0.040	0.000	0.000	0.000	0.000
53	B	403	ASP	-1	-0.903	-0.933	14.853	0.077	0.077	0.000	0.000	0.000	0.000
54	B	404	THR	0	-0.095	-0.074	18.100	0.019	0.019	0.000	0.000	0.000	0.000
55	B	405	GLN	0	-0.048	-0.021	11.831	0.135	0.135	0.000	0.000	0.000	0.000
56	B	406	GLU	-1	-0.869	-0.926	14.980	-0.018	-0.018	0.000	0.000	0.000	0.000
57	B	407	THR	0	-0.072	-0.052	13.209	-0.051	-0.051	0.000	0.000	0.000	0.000
58	B	408	MET	0	-0.003	0.013	14.767	0.002	0.002	0.000	0.000	0.000	0.000
59	B	409	MET	0	-0.068	-0.041	14.453	0.029	0.029	0.000	0.000	0.000	0.000
60	B	410	ASP	-1	-0.789	-0.866	12.423	-0.424	-0.424	0.000	0.000	0.000	0.000
61	B	411	HIS	0	-0.001	-0.006	12.763	0.086	0.086	0.000	0.000	0.000	0.000
62	B	412	PRO	0	0.000	0.004	12.248	-0.092	-0.092	0.000	0.000	0.000	0.000
63	B	413	LEU	0	0.131	0.068	8.980	0.072	0.072	0.000	0.000	0.000	0.000
64	B	414	ARG	1	1.025	1.018	12.419	0.274	0.274	0.000	0.000	0.000	0.000
65	B	415	THR	0	-0.091	-0.070	15.694	0.042	0.042	0.000	0.000	0.000	0.000
66	B	416	ILE	0	-0.006	0.002	11.446	0.041	0.041	0.000	0.000	0.000	0.000
67	B	417	SER	0	-0.084	-0.045	15.430	0.027	0.027	0.000	0.000	0.000	0.000
68	B	418	TYR	0	0.010	-0.020	15.640	0.008	0.008	0.000	0.000	0.000	0.000
69	B	419	ILE	0	0.025	0.030	9.837	-0.013	-0.013	0.000	0.000	0.000	0.000
70	B	420	ALA	0	-0.026	-0.010	13.315	0.039	0.039	0.000	0.000	0.000	0.000
71	B	421	ASP	-1	-0.806	-0.893	12.325	-0.419	-0.419	0.000	0.000	0.000	0.000
72	B	422	ILE	0	-0.046	-0.020	14.301	0.042	0.042	0.000	0.000	0.000	0.000
73	B	423	GLY	0	0.013	0.003	17.785	0.012	0.012	0.000	0.000	0.000	0.000
74	B	424	ASN	0	0.040	0.019	15.277	-0.028	-0.028	0.000	0.000	0.000	0.000
75	B	425	ILE	0	-0.031	-0.014	14.871	-0.016	-0.016	0.000	0.000	0.000	0.000
76	B	426	VAL	0	0.038	0.029	10.253	-0.017	-0.017	0.000	0.000	0.000	0.000
77	B	427	VAL	0	-0.046	-0.011	13.554	0.025	0.025	0.000	0.000	0.000	0.000
78	B	428	LEU	0	0.028	0.026	10.530	-0.019	-0.019	0.000	0.000	0.000	0.000
79	B	429	MET	0	-0.033	-0.019	14.044	0.056	0.056	0.000	0.000	0.000	0.000
80	B	430	ALA	0	0.036	0.017	15.826	-0.015	-0.015	0.000	0.000	0.000	0.000
81	B	431	ARG	1	0.860	0.922	17.687	0.324	0.324	0.000	0.000	0.000	0.000
82	B	432	ARG	1	0.923	0.958	20.536	0.141	0.141	0.000	0.000	0.000	0.000
83	B	433	ARG	1	0.883	0.934	17.891	0.262	0.262	0.000	0.000	0.000	0.000
84	B	456	TYR	0	-0.018	-0.019	25.563	-0.005	-0.005	0.000	0.000	0.000	0.000
85	B	457	LYS	1	0.932	0.966	26.225	0.123	0.123	0.000	0.000	0.000	0.000
86	B	458	MET	0	-0.013	-0.001	21.238	-0.009	-0.009	0.000	0.000	0.000	0.000
87	B	459	ILE	0	-0.017	-0.001	18.832	0.021	0.021	0.000	0.000	0.000	0.000
88	B	460	CYS	0	-0.039	-0.015	18.311	-0.025	-0.025	0.000	0.000	0.000	0.000
89	B	461	HIS	0	0.065	0.030	14.880	0.027	0.027	0.000	0.000	0.000	0.000
90	B	462	VAL	0	0.002	-0.005	15.724	-0.031	-0.031	0.000	0.000	0.000	0.000
91	B	463	PHE	0	0.044	0.000	12.326	0.006	0.006	0.000	0.000	0.000	0.000
92	B	464	GLU	-1	-0.886	-0.930	14.369	-0.206	-0.206	0.000	0.000	0.000	0.000
93	B	465	SER	0	-0.043	-0.057	10.098	-0.025	-0.025	0.000	0.000	0.000	0.000
94	B	466	GLU	-1	-0.899	-0.935	12.015	-0.128	-0.128	0.000	0.000	0.000	0.000
95	B	467	ASP	-1	-0.838	-0.942	8.508	-0.397	-0.397	0.000	0.000	0.000	0.000
96	B	468	ALA	0	-0.025	-0.009	8.856	-0.141	-0.141	0.000	0.000	0.000	0.000
97	B	469	GLN	0	0.015	-0.005	10.129	-0.054	-0.054	0.000	0.000	0.000	0.000
98	B	470	LEU	0	-0.006	0.027	5.580	-0.046	-0.046	0.000	0.000	0.000	0.000
99	B	471	ILE	0	0.019	0.021	5.432	-0.230	-0.230	0.000	0.000	0.000	0.000
100	B	472	ALA	0	-0.007	-0.018	6.261	-0.152	-0.152	0.000	0.000	0.000	0.000
101	B	473	GLN	0	-0.028	-0.019	7.954	0.034	0.034	0.000	0.000	0.000	0.000
102	B	474	SER	0	-0.002	-0.014	2.737	-0.790	-0.085	0.179	-0.213	-0.671	0.000
103	B	475	ILE	0	-0.024	-0.013	4.857	-0.102	0.012	-0.001	-0.003	-0.109	0.000
104	B	476	GLY	0	0.013	0.016	6.931	0.105	0.105	0.000	0.000	0.000	0.000
105	B	477	GLN	0	0.014	0.008	5.356	0.132	0.132	0.000	0.000	0.000	0.000
106	B	478	ALA	0	0.020	0.013	4.965	0.105	0.105	0.000	0.000	0.000	0.000
107	B	479	PHE	0	-0.070	-0.047	6.489	0.125	0.125	0.000	0.000	0.000	0.000
108	B	480	SER	0	-0.008	-0.008	9.818	0.093	0.093	0.000	0.000	0.000	0.000
109	B	481	VAL	0	-0.012	-0.003	7.391	0.061	0.061	0.000	0.000	0.000	0.000
110	B	482	ALA	0	0.071	0.031	9.750	0.061	0.061	0.000	0.000	0.000	0.000
111	B	483	TYR	0	-0.048	-0.017	11.452	0.065	0.065	0.000	0.000	0.000	0.000
112	B	484	GLN	0	-0.010	-0.006	11.906	0.063	0.063	0.000	0.000	0.000	0.000
113	B	485	GLU	-1	-0.844	-0.942	10.835	-0.303	-0.303	0.000	0.000	0.000	0.000
114	B	486	PHE	0	-0.063	-0.029	15.221	0.028	0.028	0.000	0.000	0.000	0.000
115	B	487	LEU	0	-0.030	-0.021	17.345	0.023	0.023	0.000	0.000	0.000	0.000
116	B	488	ARG	0	0.053	0.025	17.172	0.019	0.019	0.000	0.000	0.000	0.000
117	B	489	ALA	0	-0.044	-0.008	19.421	0.017	0.017	0.000	0.000	0.000	0.000
118	B	490	ASN	0	-0.072	-0.033	21.130	0.012	0.012	0.000	0.000	0.000	0.000
119	B	491	GLY	0	0.006	0.004	23.786	0.005	0.005	0.000	0.000	0.000	0.000
120	B	492	ILE	0	-0.050	-0.014	22.560	0.006	0.006	0.000	0.000	0.000	0.000
121	B	493	ASN	0	-0.003	-0.004	21.762	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	494	PRO	0	-0.079	-0.024	17.567	0.002	0.002	0.000	0.000	0.000	0.000

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