FMO DATABASE

FMODB ID: 17L6Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-876254.176174
FMO2-HF: Nuclear repulsion	833126.199306
FMO2-HF: Total energy	-43127.976868
FMO2-MP2: Total energy	-43254.059893

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.
-20.086	-16.136	4.356	-2.591	-5.715	0.004

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 : 0.069 / q_NPA : 0.029

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	435	ARG	1	0.909	0.959	3.214	-11.381	-8.178	0.071	-1.426	-1.847	0.011
4	A	436	SER	0	0.034	0.014	3.984	-1.743	-1.371	0.000	-0.081	-0.290	0.000
5	A	437	GLN	0	0.034	0.032	4.321	-0.754	-0.483	-0.001	-0.020	-0.251	0.000
6	A	438	PRO	0	0.018	0.010	7.267	0.386	0.386	0.000	0.000	0.000	0.000
7	A	439	TRP	0	0.095	0.039	5.851	0.259	0.259	0.000	0.000	0.000	0.000
8	A	440	PHE	0	-0.043	-0.021	8.111	0.280	0.280	0.000	0.000	0.000	0.000
9	A	441	HIS	0	-0.045	-0.036	10.311	0.066	0.066	0.000	0.000	0.000	0.000
10	A	442	HIS	0	-0.037	-0.042	7.330	-0.440	-0.440	0.000	0.000	0.000	0.000
11	A	443	LYS	1	0.887	0.971	11.571	-1.053	-1.053	0.000	0.000	0.000	0.000
12	A	444	ILE	0	0.057	0.063	14.247	-0.111	-0.111	0.000	0.000	0.000	0.000
13	A	445	SER	0	0.012	-0.001	17.197	0.010	0.010	0.000	0.000	0.000	0.000
14	A	446	ARG	1	0.989	0.986	19.975	-0.280	-0.280	0.000	0.000	0.000	0.000
15	A	447	ASP	-1	-0.892	-0.945	21.307	0.274	0.274	0.000	0.000	0.000	0.000
16	A	448	GLU	-1	-0.837	-0.892	20.452	0.360	0.360	0.000	0.000	0.000	0.000
17	A	449	ALA	0	0.032	-0.003	18.795	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	450	GLN	0	-0.003	-0.005	20.446	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	451	ARG	1	0.852	0.923	23.298	-0.344	-0.344	0.000	0.000	0.000	0.000
20	A	452	LEU	0	0.005	-0.002	19.347	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	453	ILE	0	0.027	0.005	19.411	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	454	ILE	0	-0.023	-0.019	22.981	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	455	GLN	0	-0.053	-0.031	26.113	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	456	GLN	0	-0.025	-0.002	22.608	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	457	GLY	0	-0.007	-0.001	26.052	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	458	LEU	0	-0.088	-0.034	26.533	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	459	VAL	0	0.047	0.038	25.473	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	460	ASP	-1	-0.845	-0.932	24.579	0.058	0.058	0.000	0.000	0.000	0.000
29	A	461	GLY	0	-0.024	-0.022	20.981	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	462	VAL	0	0.022	0.028	19.590	0.003	0.003	0.000	0.000	0.000	0.000
31	A	463	PHE	0	-0.030	-0.030	12.595	0.004	0.004	0.000	0.000	0.000	0.000
32	A	464	LEU	0	0.012	0.020	14.141	0.002	0.002	0.000	0.000	0.000	0.000
33	A	465	VAL	0	0.026	0.022	9.526	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	466	ARG	1	0.879	0.942	11.983	-0.417	-0.417	0.000	0.000	0.000	0.000
35	A	467	ASP	-1	-0.824	-0.933	9.467	2.233	2.233	0.000	0.000	0.000	0.000
36	A	468	SER	0	-0.018	0.010	12.003	-0.194	-0.194	0.000	0.000	0.000	0.000
37	A	469	GLN	0	-0.050	-0.084	14.854	0.067	0.067	0.000	0.000	0.000	0.000
38	A	470	SER	0	0.003	0.024	17.842	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	471	ASN	0	-0.017	0.000	16.786	0.132	0.132	0.000	0.000	0.000	0.000
40	A	472	PRO	0	0.113	0.034	15.906	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	473	LYS	1	0.830	0.936	10.363	-1.155	-1.155	0.000	0.000	0.000	0.000
42	A	474	THR	0	0.078	0.067	12.057	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	475	PHE	0	-0.004	-0.023	6.833	0.248	0.248	0.000	0.000	0.000	0.000
44	A	476	VAL	0	-0.032	-0.003	12.125	-0.166	-0.166	0.000	0.000	0.000	0.000
45	A	477	LEU	0	0.040	0.037	13.646	0.099	0.099	0.000	0.000	0.000	0.000
46	A	478	SER	0	-0.021	-0.016	14.950	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	479	MET	0	0.033	0.013	17.620	0.008	0.008	0.000	0.000	0.000	0.000
48	A	480	SER	0	-0.003	-0.003	19.878	0.006	0.006	0.000	0.000	0.000	0.000
49	A	481	HIS	0	-0.005	-0.032	23.519	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	482	GLY	0	-0.017	0.007	25.849	0.006	0.006	0.000	0.000	0.000	0.000
51	A	483	GLN	0	-0.012	-0.010	28.947	0.009	0.009	0.000	0.000	0.000	0.000
52	A	484	LYS	1	0.936	0.969	28.044	-0.081	-0.081	0.000	0.000	0.000	0.000
53	A	485	ILE	0	0.029	0.019	22.527	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	486	LYS	1	0.886	0.953	22.196	-0.108	-0.108	0.000	0.000	0.000	0.000
55	A	487	HIS	0	0.022	-0.005	19.463	0.047	0.047	0.000	0.000	0.000	0.000
56	A	488	PHE	0	0.025	0.009	17.075	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	489	GLN	0	-0.003	-0.011	16.173	0.028	0.028	0.000	0.000	0.000	0.000
58	A	490	ILE	0	-0.018	-0.007	10.404	-0.043	-0.043	0.000	0.000	0.000	0.000
59	A	491	ILE	0	0.011	-0.022	12.881	0.135	0.135	0.000	0.000	0.000	0.000
60	A	492	PRO	0	-0.013	-0.002	11.711	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	493	VAL	0	-0.009	-0.013	13.204	0.029	0.029	0.000	0.000	0.000	0.000
62	A	494	GLU	-1	-0.890	-0.980	14.870	-0.158	-0.158	0.000	0.000	0.000	0.000
63	A	495	ASP	-1	-0.919	-0.948	17.068	-0.203	-0.203	0.000	0.000	0.000	0.000
64	A	496	ASP	-1	-0.893	-0.937	17.717	-0.279	-0.279	0.000	0.000	0.000	0.000
65	A	497	GLY	0	-0.009	0.008	18.310	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	498	GLU	-1	-0.966	-0.972	13.490	-0.591	-0.591	0.000	0.000	0.000	0.000
67	A	499	MET	0	-0.058	-0.024	11.473	0.082	0.082	0.000	0.000	0.000	0.000
68	A	500	PHE	0	-0.025	-0.005	10.647	-0.147	-0.147	0.000	0.000	0.000	0.000
69	A	501	HIS	0	-0.058	-0.027	6.605	0.328	0.328	0.000	0.000	0.000	0.000
70	A	502	THR	0	0.033	0.013	11.080	-0.075	-0.075	0.000	0.000	0.000	0.000
71	A	503	LEU	0	-0.018	-0.022	14.150	0.093	0.093	0.000	0.000	0.000	0.000
72	A	504	ASP	-1	-0.896	-0.943	16.308	-0.099	-0.099	0.000	0.000	0.000	0.000
73	A	505	ASP	-1	-0.931	-0.967	19.074	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	506	GLY	0	0.024	0.016	17.496	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	507	HIS	0	-0.066	-0.022	18.575	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	508	THR	0	-0.060	-0.039	15.709	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	509	ARG	1	0.795	0.895	13.896	0.281	0.281	0.000	0.000	0.000	0.000
78	A	510	PHE	0	0.019	-0.003	9.374	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	511	THR	0	0.100	0.046	5.957	0.259	0.259	0.000	0.000	0.000	0.000
80	A	512	ASP	-1	-0.883	-0.938	3.285	-4.339	-3.661	0.079	-0.150	-0.608	-0.001
81	A	513	LEU	0	-0.004	-0.032	4.436	0.033	0.198	-0.001	-0.013	-0.151	0.000
82	A	514	ILE	0	-0.020	-0.008	2.135	0.041	-0.698	4.208	-0.901	-2.568	-0.006
83	A	515	GLN	0	0.077	0.055	5.435	0.341	0.341	0.000	0.000	0.000	0.000
84	A	516	LEU	0	-0.021	0.004	7.885	0.252	0.252	0.000	0.000	0.000	0.000
85	A	517	VAL	0	-0.027	-0.033	8.649	0.131	0.131	0.000	0.000	0.000	0.000
86	A	518	GLU	-1	-0.910	-0.965	8.762	-1.063	-1.063	0.000	0.000	0.000	0.000
87	A	519	PHE	0	0.010	0.022	11.499	0.065	0.065	0.000	0.000	0.000	0.000
88	A	520	TYR	0	0.030	-0.015	13.136	0.065	0.065	0.000	0.000	0.000	0.000
89	A	521	GLN	0	-0.055	-0.017	13.083	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	522	LEU	0	-0.026	-0.008	15.946	0.034	0.034	0.000	0.000	0.000	0.000
91	A	523	ASN	0	-0.071	-0.030	17.235	0.048	0.048	0.000	0.000	0.000	0.000
92	A	524	LYS	1	0.939	0.973	18.257	0.066	0.066	0.000	0.000	0.000	0.000
93	A	525	GLY	0	0.049	0.035	19.880	0.013	0.013	0.000	0.000	0.000	0.000
94	A	526	VAL	0	0.038	0.009	19.739	0.011	0.011	0.000	0.000	0.000	0.000
95	A	527	LEU	0	-0.034	0.002	16.591	0.027	0.027	0.000	0.000	0.000	0.000
96	A	528	PRO	0	-0.008	-0.010	21.232	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	529	CYS	0	-0.079	-0.049	21.881	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	530	LYS	1	0.922	0.974	19.445	0.141	0.141	0.000	0.000	0.000	0.000
99	A	531	LEU	0	-0.012	0.002	13.681	0.035	0.035	0.000	0.000	0.000	0.000
100	A	532	LYS	1	0.927	0.958	17.235	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	533	HIS	0	0.038	0.018	18.779	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	534	TYR	0	0.017	0.016	13.716	0.011	0.011	0.000	0.000	0.000	0.000
103	A	535	CYS	0	-0.016	-0.003	16.565	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	536	ALA	0	0.015	0.009	16.145	0.053	0.053	0.000	0.000	0.000	0.000
105	A	537	ARG	1	0.848	0.942	8.533	-1.364	-1.364	0.000	0.000	0.000	0.000

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