FMO DATABASE

FMODB ID: G62Y1

Calculation Name: 2AUG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AUG

Chain ID: A

ChEMBL ID:

UniProt ID: Q14449

Base Structure: X-ray

Registration Date: 2023-09-19

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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-876499.64554
FMO2-HF: Nuclear repulsion	833371.224585
FMO2-HF: Total energy	-43128.420955
FMO2-MP2: Total energy	-43254.474093

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:433:ILE)

Summations of interaction energy for fragment #1(A:433: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.
-19.936	-14.255	1.668	-2.3	-5.047	0.008

Interaction energy analysis for fragmet #1(A:433:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.023

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

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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	435	ARG	1	0.898	0.954	3.210	-11.276	-8.025	0.067	-1.478	-1.840	0.010
4	A	436	SER	0	0.036	0.012	3.838	-1.679	-1.221	0.001	-0.128	-0.331	0.001
5	A	437	GLN	0	0.058	0.038	4.563	-0.466	-0.228	-0.001	-0.014	-0.223	0.000
6	A	438	PRO	0	0.020	0.013	7.566	0.371	0.371	0.000	0.000	0.000	0.000
7	A	439	TRP	0	0.081	0.034	5.953	0.244	0.244	0.000	0.000	0.000	0.000
8	A	440	PHE	0	-0.034	-0.016	8.397	0.260	0.260	0.000	0.000	0.000	0.000
9	A	441	HIS	0	-0.043	-0.040	10.414	0.089	0.089	0.000	0.000	0.000	0.000
10	A	442	HIS	0	-0.042	-0.030	7.159	-0.430	-0.430	0.000	0.000	0.000	0.000
11	A	443	LYS	1	0.874	0.951	11.571	-0.957	-0.957	0.000	0.000	0.000	0.000
12	A	444	ILE	0	0.050	0.059	14.247	-0.109	-0.109	0.000	0.000	0.000	0.000
13	A	445	SER	0	0.010	-0.005	17.197	0.003	0.003	0.000	0.000	0.000	0.000
14	A	446	ARG	1	0.904	0.934	19.913	-0.257	-0.257	0.000	0.000	0.000	0.000
15	A	447	ASP	-1	-0.847	-0.916	21.131	0.259	0.259	0.000	0.000	0.000	0.000
16	A	448	GLU	-1	-0.767	-0.836	20.421	0.351	0.351	0.000	0.000	0.000	0.000
17	A	449	ALA	0	0.021	0.001	18.598	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	450	GLN	0	0.002	-0.006	20.392	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	451	ARG	1	0.806	0.871	23.277	-0.331	-0.331	0.000	0.000	0.000	0.000
20	A	452	LEU	0	0.008	0.000	19.390	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	453	ILE	0	0.030	0.005	19.430	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	454	ILE	0	-0.023	-0.016	23.173	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	455	GLN	0	-0.029	-0.012	26.350	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	456	GLN	0	-0.034	-0.004	22.719	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	457	GLY	0	-0.003	-0.002	26.192	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	458	LEU	0	-0.074	-0.026	26.522	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	459	VAL	0	0.049	0.038	25.671	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	460	ASP	-1	-0.798	-0.916	24.697	0.040	0.040	0.000	0.000	0.000	0.000
29	A	461	GLY	0	0.004	-0.005	21.073	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	462	VAL	0	0.018	0.028	19.681	0.000	0.000	0.000	0.000	0.000	0.000
31	A	463	PHE	0	-0.014	-0.022	12.613	0.008	0.008	0.000	0.000	0.000	0.000
32	A	464	LEU	0	0.021	0.021	14.306	0.006	0.006	0.000	0.000	0.000	0.000
33	A	465	VAL	0	0.016	0.015	9.794	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	466	ARG	1	0.883	0.950	11.829	-0.384	-0.384	0.000	0.000	0.000	0.000
35	A	467	ASP	-1	-0.802	-0.919	9.549	1.999	1.999	0.000	0.000	0.000	0.000
36	A	468	SER	0	0.018	0.032	11.846	-0.168	-0.168	0.000	0.000	0.000	0.000
37	A	469	GLN	0	-0.015	-0.042	14.713	0.070	0.070	0.000	0.000	0.000	0.000
38	A	470	SER	0	-0.002	0.012	17.722	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	471	ASN	0	-0.024	-0.011	16.539	0.121	0.121	0.000	0.000	0.000	0.000
40	A	472	PRO	0	0.114	0.033	15.870	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	473	LYS	1	0.814	0.923	10.375	-1.056	-1.056	0.000	0.000	0.000	0.000
42	A	474	THR	0	0.067	0.057	11.923	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	475	PHE	0	-0.007	-0.022	6.832	0.244	0.244	0.000	0.000	0.000	0.000
44	A	476	VAL	0	-0.024	0.002	11.977	-0.146	-0.146	0.000	0.000	0.000	0.000
45	A	477	LEU	0	0.037	0.035	13.923	0.086	0.086	0.000	0.000	0.000	0.000
46	A	478	SER	0	-0.013	-0.020	15.190	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	479	MET	0	0.029	0.008	17.823	0.002	0.002	0.000	0.000	0.000	0.000
48	A	480	SER	0	0.005	0.006	20.063	0.008	0.008	0.000	0.000	0.000	0.000
49	A	481	HIS	0	-0.071	-0.062	23.661	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	482	GLY	0	-0.010	0.012	25.996	0.005	0.005	0.000	0.000	0.000	0.000
51	A	483	GLN	0	-0.046	-0.028	29.082	0.007	0.007	0.000	0.000	0.000	0.000
52	A	484	LYS	1	0.950	0.974	28.222	-0.067	-0.067	0.000	0.000	0.000	0.000
53	A	485	ILE	0	0.030	0.018	22.840	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	486	LYS	1	0.898	0.959	22.344	-0.088	-0.088	0.000	0.000	0.000	0.000
55	A	487	HIS	0	0.013	-0.001	19.714	0.047	0.047	0.000	0.000	0.000	0.000
56	A	488	PHE	0	0.021	0.005	17.341	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	489	GLN	0	-0.003	-0.006	16.019	0.029	0.029	0.000	0.000	0.000	0.000
58	A	490	ILE	0	-0.023	-0.013	10.441	-0.043	-0.043	0.000	0.000	0.000	0.000
59	A	491	ILE	0	0.009	-0.019	12.884	0.123	0.123	0.000	0.000	0.000	0.000
60	A	492	PRO	0	-0.007	-0.002	11.694	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	493	VAL	0	-0.003	-0.013	13.223	0.031	0.031	0.000	0.000	0.000	0.000
62	A	494	GLU	-1	-0.902	-0.977	14.867	-0.184	-0.184	0.000	0.000	0.000	0.000
63	A	495	ASP	-1	-0.857	-0.911	17.081	-0.203	-0.203	0.000	0.000	0.000	0.000
64	A	496	ASP	-1	-0.915	-0.945	17.709	-0.276	-0.276	0.000	0.000	0.000	0.000
65	A	497	GLY	0	-0.001	0.014	18.289	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	498	GLU	-1	-0.971	-0.972	13.458	-0.630	-0.630	0.000	0.000	0.000	0.000
67	A	499	MET	0	-0.055	-0.025	11.440	0.083	0.083	0.000	0.000	0.000	0.000
68	A	500	PHE	0	-0.018	-0.007	10.711	-0.144	-0.144	0.000	0.000	0.000	0.000
69	A	501	HIS	0	-0.065	-0.033	6.774	0.357	0.357	0.000	0.000	0.000	0.000
70	A	502	THR	0	0.031	0.011	11.026	-0.066	-0.066	0.000	0.000	0.000	0.000
71	A	503	LEU	0	-0.009	-0.017	14.117	0.085	0.085	0.000	0.000	0.000	0.000
72	A	504	ASP	-1	-0.889	-0.928	16.425	-0.120	-0.120	0.000	0.000	0.000	0.000
73	A	505	ASP	-1	-0.921	-0.955	19.013	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	506	GLY	0	0.026	0.012	17.457	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	507	HIS	0	-0.084	-0.033	18.522	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	508	THR	0	-0.072	-0.056	15.773	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	509	ARG	1	0.754	0.867	13.893	0.296	0.296	0.000	0.000	0.000	0.000
78	A	510	PHE	0	0.020	-0.003	9.406	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	511	THR	0	0.095	0.040	6.241	0.262	0.262	0.000	0.000	0.000	0.000
80	A	512	ASP	-1	-0.883	-0.936	3.346	-3.902	-3.275	0.077	-0.155	-0.548	-0.001
81	A	513	LEU	0	-0.004	-0.028	4.573	0.050	0.202	-0.001	-0.011	-0.139	0.000
82	A	514	ILE	0	-0.027	-0.014	2.342	-0.788	0.083	1.526	-0.512	-1.885	-0.002
83	A	515	GLN	0	0.060	0.049	5.400	0.302	0.386	-0.001	-0.002	-0.081	0.000
84	A	516	LEU	0	-0.014	0.008	7.900	0.240	0.240	0.000	0.000	0.000	0.000
85	A	517	VAL	0	-0.022	-0.030	8.695	0.128	0.128	0.000	0.000	0.000	0.000
86	A	518	GLU	-1	-0.922	-0.968	8.768	-1.023	-1.023	0.000	0.000	0.000	0.000
87	A	519	PHE	0	0.017	0.023	11.424	0.067	0.067	0.000	0.000	0.000	0.000
88	A	520	TYR	0	0.040	-0.008	13.226	0.064	0.064	0.000	0.000	0.000	0.000
89	A	521	GLN	0	-0.074	-0.029	13.055	0.031	0.031	0.000	0.000	0.000	0.000
90	A	522	LEU	0	-0.019	-0.002	15.928	0.036	0.036	0.000	0.000	0.000	0.000
91	A	523	ASN	0	-0.046	-0.015	16.991	0.047	0.047	0.000	0.000	0.000	0.000
92	A	524	LYS	1	0.902	0.958	18.268	0.065	0.065	0.000	0.000	0.000	0.000
93	A	525	GLY	0	0.066	0.045	19.928	0.011	0.011	0.000	0.000	0.000	0.000
94	A	526	VAL	0	0.035	0.005	19.845	0.013	0.013	0.000	0.000	0.000	0.000
95	A	527	LEU	0	-0.023	0.010	16.675	0.026	0.026	0.000	0.000	0.000	0.000
96	A	528	PRO	0	0.002	-0.014	21.351	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	529	CYS	0	-0.066	-0.040	21.924	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	530	LYS	1	0.884	0.942	19.425	0.159	0.159	0.000	0.000	0.000	0.000
99	A	531	LEU	0	-0.004	0.006	13.921	0.033	0.033	0.000	0.000	0.000	0.000
100	A	532	LYS	1	0.874	0.940	17.253	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	533	HIS	0	0.034	0.013	18.986	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	534	TYR	0	0.025	0.023	14.113	0.015	0.015	0.000	0.000	0.000	0.000
103	A	535	CYS	0	-0.036	-0.010	16.656	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	536	ALA	0	0.019	0.011	16.427	0.048	0.048	0.000	0.000	0.000	0.000
105	A	537	ARG	1	0.857	0.939	8.482	-1.316	-1.316	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:433:ILE)